From 381e43f32e8403430734a13f3079ff558fcd1db5 Mon Sep 17 00:00:00 2001 From: Jose Marc Madriaga Date: Mon, 15 Jan 2024 17:31:28 -0500 Subject: [PATCH 01/21] draft of CC quadratic response function (SHG and OR only) --- pycc/ccdensity.py | 2 +- pycc/cclambda.py | 4 +- pycc/ccresponse.py | 1819 ++++++++++++++++++++++++++++++- pycc/ccwfn.py | 10 +- pycc/test_035_quadresp.py | 58 + pycc/tests/test_035_quadresp.py | 51 + 6 files changed, 1931 insertions(+), 13 deletions(-) create mode 100644 pycc/test_035_quadresp.py create mode 100644 pycc/tests/test_035_quadresp.py diff --git a/pycc/ccdensity.py b/pycc/ccdensity.py index 6665070..b5cb8b1 100644 --- a/pycc/ccdensity.py +++ b/pycc/ccdensity.py @@ -8,7 +8,7 @@ import time import numpy as np import torch -from .cctriples import t3c_ijk, t3c_abc, l3_ijk, l3_abc, t3c_bc, l3_bc +from cctriples import t3c_ijk, t3c_abc, l3_ijk, l3_abc, t3c_bc, l3_bc class ccdensity(object): """ diff --git a/pycc/cclambda.py b/pycc/cclambda.py index aad49ec..a15d70d 100644 --- a/pycc/cclambda.py +++ b/pycc/cclambda.py @@ -9,9 +9,9 @@ import numpy as np import time from opt_einsum import contract -from .utils import helper_diis +from utils import helper_diis import torch -from .cctriples import t3c_ijk, l3_ijk, l3_ijk_alt +from cctriples import t3c_ijk, l3_ijk, l3_ijk_alt class cclambda(object): diff --git a/pycc/ccresponse.py b/pycc/ccresponse.py index 092977c..c1bea34 100644 --- a/pycc/ccresponse.py +++ b/pycc/ccresponse.py @@ -7,7 +7,7 @@ import numpy as np import time -from .utils import helper_diis +from utils import helper_diis class ccresponse(object): """ @@ -200,6 +200,7 @@ def pertcheck(self, omega, e_conv=1e-13, r_conv=1e-13, maxiter=200, max_diis=8, print("Solving right-hand perturbed wave function for %s:" % (X_key)) X1[X_key], X2[X_key], polar = self.solve_right(self.pertbar[pertkey], -omega, e_conv, r_conv, maxiter, max_diis, start_diis) check[X_key] = polar + return check @@ -291,7 +292,1443 @@ def linresp(self, A, B, omega, e_conv=1e-13, r_conv=1e-13, maxiter=200, max_diis X1[X_key], X2[X_key], polar = self.solve_right(self.pertbar[pertkey], -omega, e_conv, r_conv, maxiter, max_diis, start_diis) check.append(polar) - def solve_right(self, pertbar, omega, e_conv=1e-13, r_conv=1e-13, maxiter=200, max_diis=8, start_diis=1): + def pert_quadresp(self, omega1, omega2, e_conv=1e-12, r_conv=1e-12, maxiter=200, max_diis=7, start_diis=1): + + self.ccpert_om1_X = {} + self.ccpert_om2_X = {} + self.ccpert_om_sum_X = {} + + self.ccpert_om1_2nd_X = {} + self.ccpert_om2_2nd_X = {} + self.ccpert_om_sum_2nd_X = {} + + self.ccpert_om1_Y = {} + self.ccpert_om2_Y = {} + self.ccpert_om_sum_Y = {} + + self.ccpert_om1_2nd_Y = {} + self.ccpert_om2_2nd_Y = {} + self.ccpert_om_sum_2nd_Y = {} + + omega_sum = -(omega1 + omega2) + + for axis in range(0, 3): + + pertkey = "MU_" + self.cart[axis] + #X_key = pertkey + "_" + f"{omega1:0.6f}" + + print("Solving right-hand perturbed wave function for omega1 %s:" % (pertkey)) + self.ccpert_om1_X[pertkey] = self.solve_right(self.pertbar[pertkey], omega1, e_conv, r_conv, maxiter, max_diis, start_diis) + + print("Solving left-hand perturbed wave function for %s:" % (pertkey)) + self.ccpert_om1_Y[pertkey] = self.solve_left(self.pertbar[pertkey], omega1, e_conv, r_conv, maxiter, max_diis, start_diis) + + print("Solving right-hand perturbed wave function for omega2 %s:" % (pertkey)) + self.ccpert_om2_X[pertkey] = self.solve_right(self.pertbar[pertkey], omega2, e_conv, r_conv, maxiter, max_diis, start_diis) + + print("Solving left-hand perturbed wave function for %s:" % (pertkey)) + self.ccpert_om2_Y[pertkey] = self.solve_left(self.pertbar[pertkey], omega2, e_conv, r_conv, maxiter, max_diis, start_diis) + + print("Solving right-hand perturbed wave function for omega_sum %s:" % (pertkey)) + self.ccpert_om_sum_X[pertkey] = self.solve_right(self.pertbar[pertkey], omega_sum, e_conv, r_conv, maxiter, max_diis, start_diis) + #print("solved X", self.ccpert_om_sum_X[pertkey][0]) + + print("Solving left-hand perturbed wave function for %s:" % (pertkey)) + self.ccpert_om_sum_Y[pertkey] = self.solve_left(self.pertbar[pertkey], omega_sum, e_conv, r_conv, maxiter, max_diis, start_diis) + #self.ccpert_om_sum_Y[pertkey] = self.solve_left(self.pertbar[pertkey], omega_sum, self.ccpert_om_sum_X[pertkey][0], self.ccpert_om_sum_X[pertkey][1], e_conv, r_conv, maxiter, max_diis, start_diis) + #print("solved Y", self.ccpert_om_sum_Y[pertkey][0]) + + print("Solving right-hand perturbed wave function for -omega1 %s:" % (pertkey)) + self.ccpert_om1_2nd_X[pertkey] = self.solve_right(self.pertbar[pertkey], -omega1, e_conv, r_conv, maxiter, max_diis, start_diis) + + print("Solving left-hand perturbed wave function for %s:" % (pertkey)) + self.ccpert_om1_2nd_Y[pertkey] = self.solve_left(self.pertbar[pertkey], -omega1, e_conv, r_conv, maxiter, max_diis, start_diis) + + print("Solving right-hand perturbed wave function for -omega2 %s:" % (pertkey)) + self.ccpert_om2_2nd_X[pertkey] = self.solve_right(self.pertbar[pertkey], -omega2, e_conv, r_conv, maxiter, max_diis, start_diis) + + print("Solving left-hand perturbed wave function for %s:" % (pertkey)) + self.ccpert_om2_2nd_Y[pertkey] = self.solve_left(self.pertbar[pertkey], -omega2, e_conv, r_conv, maxiter, max_diis, start_diis) + + print("Solving right-hand perturbed wave function for -omega_sum %s:" % (pertkey)) + self.ccpert_om_sum_2nd_X[pertkey] = self.solve_right(self.pertbar[pertkey], -omega_sum, e_conv, r_conv, maxiter, max_diis, start_diis) + + print("Solving left-hand perturbed wave function for %s:" % (pertkey)) + self.ccpert_om_sum_2nd_Y[pertkey] = self.solve_left(self.pertbar[pertkey], -omega_sum, e_conv, r_conv, maxiter, max_diis, start_diis) + + # self.ccpert_om1_X = ccpert_om1_X + # self.ccpert_om2_X = ccpert_om2_X + # self.ccpert_om_sum_X =ccpert_om_sum_X + + # self.ccpert_om1_2nd_X = ccpert_om1_2nd_X + # self.ccpert_om2_2nd_X = ccpert_om2_2nd_X + # self.ccpert_om_sum_2nd_X = ccpert_om_sum_2nd_X + + # self.ccpert_om1_Y = ccpert_om1_Y + # self.ccpert_om2_Y = ccpert_om2_Y + # self.ccpert_om_sum_Y =ccpert_om_sum_Y + + # self.ccpert_om1_2nd_Y = ccpert_om1_2nd_Y + # self.ccpert_om2_2nd_Y = ccpert_om2_2nd_Y + # self.ccpert_om_sum_2nd_Y = ccpert_om_sum_2nd_Y + + def quadraticresp(self, pertkey_a, pertkey_b, pertkey_c, ccpert_X_A, ccpert_X_B, ccpert_X_C, ccpert_Y_A, ccpert_Y_B, ccpert_Y_C): + contract = self.contract + + o = self.ccwfn.o + v = self.ccwfn.v + t1 = self.ccwfn.t1 + t2 = self.ccwfn.t2 + l1 = self.cclambda.l1 + l2 = self.cclambda.l2 + # Grab X and Y amplitudes corresponding to perturbation A, omega_sum + X1_A = ccpert_X_A[0] + X2_A = ccpert_X_A[1] + Y1_A = ccpert_Y_A[0] + Y2_A = ccpert_Y_A[1] + # Grab X and Y amplitudes corresponding to perturbation B, omega1 + X1_B = ccpert_X_B[0] + X2_B = ccpert_X_B[1] + Y1_B = ccpert_Y_B[0] + Y2_B = ccpert_Y_B[1] + # Grab X and Y amplitudes corresponding to perturbation C + X1_C = ccpert_X_C[0] + X2_C = ccpert_X_C[1] + Y1_C = ccpert_Y_C[0] + Y2_C = ccpert_Y_C[1] + # Grab pert integrals + pertbar_A = self.pertbar[pertkey_a] + pertbar_B = self.pertbar[pertkey_b] + pertbar_C = self.pertbar[pertkey_c] + + #Grab H_bar, L and ERI + hbar = self.hbar + L = self.H.L + ERI = self.H. ERI + + self.hyper = 0.0 + self.LAX = 0.0 + self.LAX2 = 0.0 + self.LAX3 = 0.0 + self.LAX4 = 0.0 + self.LAX5 = 0.0 + self.LAX6 = 0.0 + self.LHX1Y1 = 0.0 + self.LHX1Y2 = 0.0 + self.LHX1X2 = 0.0 + self.LHX2Y2 = 0.0 + + # <0|L1(B)[A_bar, X1(C)]|0> good + tmp = contract('ia,ic->ac', Y1_B, X1_C) + self.LAX += contract('ac,ac->',tmp, pertbar_A.Avv) + tmp = contract('ia,ka->ik', Y1_B, X1_C) + self.LAX -= contract('ik,ki->', tmp, pertbar_A.Aoo) + + # <0|L1(B)[A_bar, X2(C)]|0> + tmp = contract('ia,jb->ijab', Y1_B, pertbar_A.Aov) + + #swapaxes + self.LAX += 2.0 * contract('ijab,ijab->', tmp, X2_C) + self.LAX -= contract('ijab,ijba->',tmp, X2_C) + + # <0|L2(B)[A_bar, X1(C)]|0> + tmp = contract('ijbc,bcaj->ia', Y2_B, pertbar_A.Avvvo) + self.LAX += contract('ia,ia->', tmp, X1_C) + tmp = contract('ijab,kbij->ak', Y2_B, pertbar_A.Aovoo) + self.LAX -= contract('ak,ka->', tmp, X1_C) + # <0|L2(B)[A_bar, X2(C)]|0> + tmp = contract('ijab,kjab->ik', Y2_B, X2_C) + self.LAX -= contract('ik,ki->', tmp, pertbar_A.Aoo) + tmp = contract('ijab,ijac->bc', Y2_B, X2_C) + self.LAX += contract('bc,bc->', tmp, pertbar_A.Avv) + + self.hyper += self.LAX # good + + # <0|L1(C)[A_bar, X1(B)]|0> good + tmp = contract('ia,ic->ac', Y1_C, X1_B) + self.LAX2 += contract('ac,ac->', tmp, pertbar_A.Avv) + tmp = contract('ia,ka->ik', Y1_C, X1_B) + self.LAX2 -= contract('ik,ki->',tmp, pertbar_A.Aoo) + + # <0|L1(C)[A_bar, X2(B)]|0> + tmp = contract('ia,jb->ijab', Y1_C, pertbar_A.Aov) + + #swapaxes + self.LAX2 += 2.0 * contract('ijab,ijab->', tmp, X2_B) + self.LAX2 -= contract('ijab,ijba->', tmp, X2_B) + + # <0|L2(C)[A_bar, X1(B)]|0> + tmp = contract('ijbc,bcaj->ia', Y2_C, pertbar_A.Avvvo) + self.LAX2 += contract('ia,ia->', tmp, X1_B) + tmp = contract('ijab,kbij->ak', Y2_C, pertbar_A.Aovoo) + self.LAX2 -= contract('ak,ka->', tmp, X1_B) + + # <0|L2(C)[A_bar, X2(B)]|0> + tmp = contract('ijab,kjab->ik', Y2_C, X2_B) + self.LAX2 -= contract('ik,ki->', tmp, pertbar_A.Aoo) + tmp = contract('ijab,ijac->bc', Y2_C, X2_B) + self.LAX2 += contract('bc,bc->', tmp, pertbar_A.Avv) + + self.hyper += self.LAX2 #good + + # <0|L1(A)[B_bar,X1(C)]|0> + tmp = contract('ia,ic->ac', Y1_A, X1_C) + self.LAX3 += contract('ac,ac->',tmp, pertbar_B.Avv) + tmp = contract('ia,ka->ik', Y1_A, X1_C) + self.LAX3 -= contract('ik,ki->', tmp, pertbar_B.Aoo) + # <0|L1(A)[B_bar, X2(C)]|0> + tmp = contract('ia,jb->ijab', Y1_A, pertbar_B.Aov) + + #swapaxes + self.LAX3 += 2.0 * contract('ijab,ijab->', tmp, X2_C) + self.LAX3 -= contract('ijab,ijba->', tmp, X2_C) + # <0|L2(A)[B_bar, X1(C)]|0> + tmp = contract('ijbc,bcaj->ia', Y2_A, pertbar_B.Avvvo) + self.LAX3 += contract('ia,ia->',tmp, X1_C) + tmp = contract('ijab,kbij->ak', Y2_A, pertbar_B.Aovoo) + self.LAX3 -= contract('ak,ka->', tmp, X1_C) + # <0|L2(A)[B_bar, X2(C)]|0> + tmp = contract('ijab,kjab->ik', Y2_A, X2_C) + self.LAX3 -= contract('ik,ki->', tmp, pertbar_B.Aoo) + tmp = contract('ijab,ijac->bc', Y2_A, X2_C) + self.LAX3 += contract('bc,bc->', tmp, pertbar_B.Avv) + + self.hyper += self.LAX3 + + # <0|L1(C)|[B_bar,X1(A)]|0> + tmp = contract('ia,ic->ac', Y1_C, X1_A) + self.LAX4 += contract('ac,ac->', tmp, pertbar_B.Avv) + tmp = contract('ia,ka->ik', Y1_C, X1_A) + self.LAX4 -= contract('ik,ki->', tmp, pertbar_B.Aoo) + # <0|L1(C)[B_bar, X2(A)]|0> + tmp = contract('ia,jb->ijab',Y1_C, pertbar_B.Aov) + #swapaxes + self.LAX4 += 2.0 * contract('ijab,ijab->',tmp, X2_A) + self.LAX4 -= contract('ijab,ijba->', tmp, X2_A) + # <0|L2(C)[B_bar, X1(A)]|0> + tmp = contract('ijbc,bcaj->ia', Y2_C, pertbar_B.Avvvo) + self.LAX4 += contract('ia,ia->', tmp, X1_A) + tmp = contract('ijab,kbij->ak', Y2_C, pertbar_B.Aovoo) + self.LAX4 -= contract('ak,ka->', tmp, X1_A) + # <0|L2(C)[B_bar, X2(A)]|0> + tmp = contract('ijab,kjab->ik', Y2_C, X2_A) + self.LAX4 -= contract('ik,ki->', tmp, pertbar_B.Aoo) + tmp = contract('ijab,kiba->jk', Y2_C, X2_A) + tmp = contract('ijab,ijac->bc', Y2_C, X2_A) + self.LAX4 += contract('bc,bc->', tmp, pertbar_B.Avv) + + self.hyper += self.LAX4 #good + + # <0|L1(A)[C_bar,X1(B)]|0> + tmp = contract('ia,ic->ac', Y1_A, X1_B) + self.LAX5 += contract('ac,ac->', tmp, pertbar_C.Avv) + tmp = contract('ia,ka->ik', Y1_A, X1_B) + self.LAX5 -= contract('ik,ki->', tmp, pertbar_C.Aoo) + # <0|L1(A)[C_bar, X2(B)]|0> + tmp = contract('ia,jb->ijab', Y1_A, pertbar_C.Aov) + + #swapaxes + self.LAX5 += 2.0 * contract('ijab,ijab->', tmp, X2_B) + self.LAX5 -= contract('ijab,ijba->', tmp, X2_B) + # <0|L2(A)[C_bar, X1(B)]|0> + tmp = contract('ijbc,bcaj->ia', Y2_A, pertbar_C.Avvvo) + self.LAX5 += contract('ia,ia->', tmp, X1_B) + tmp = contract('ijab,kbij->ak', Y2_A, pertbar_C.Aovoo) + self.LAX5 -= contract('ak,ka->', tmp, X1_B) + # <0|L2(A)[C_bar, X2(B)]|0> + tmp = contract('ijab,kjab->ik', Y2_A, X2_B) + self.LAX5 -= contract('ik,ki->', tmp, pertbar_C.Aoo) + tmp = contract('ijab,ijac->bc', Y2_A, X2_B) + self.LAX5 += contract('bc,bc->', tmp, pertbar_C.Avv) + + self.hyper += self.LAX5 + + # <0|L1(B)|[C_bar,X1(A)]|0> + tmp = contract('ia,ic->ac', Y1_B, X1_A) + self.LAX6 += contract('ac,ac->', tmp, pertbar_C.Avv) + tmp = contract('ia,ka->ik', Y1_B, X1_A) + self.LAX6 -= contract('ik,ki->', tmp, pertbar_C.Aoo) + # <0|L1(B)[C_bar, X2(A)]|0> + tmp = contract('ia,jb->ijab', Y1_B, pertbar_C.Aov) + + #swapaxes + self.LAX6 += 2.0 * contract('ijab,ijab->', tmp, X2_A) + self.LAX6 -= contract('ijab,ijba->', tmp, X2_A) + # <0|L2(B)[C_bar, X1(A)]|0> + tmp = contract('ijbc,bcaj->ia', Y2_B, pertbar_C.Avvvo) + self.LAX6 += contract('ia,ia->', tmp, X1_A) + tmp = contract('ijab,kbij->ak', Y2_B, pertbar_C.Aovoo) + self.LAX6 -= contract('ak,ka->', tmp, X1_A) + # <0|L2(B)[C_bar, X2(A)]|0> + tmp = contract('ijab,kjab->ik', Y2_B, X2_A) + self.LAX6 -= np.einsum('ik,ki->', tmp, pertbar_C.Aoo) + tmp = contract('ijab,ijac->bc', Y2_B, X2_A) + self.LAX6 += contract('bc,bc->', tmp, pertbar_C.Avv) + + self.hyper += self.LAX6 #good + + self.Fz1 = 0 + self.Fz2 = 0 + self.Fz3 = 0 + + # <0|L1(0)[[A_bar,X1(B)],X1(C)]|0> + tmp = contract('ia,ja->ij', X1_B, pertbar_A.Aov) + tmp2 = contract('ib,jb->ij', l1, X1_C) + self.Fz1 -= contract('ij,ij->', tmp2, tmp) + + tmp = contract('jb,ib->ij', X1_C, pertbar_A.Aov) + tmp2 = contract('ia,ja->ij', X1_B, l1) + self.Fz1 -= contract('ij,ij->', tmp2, tmp) + + # <0|L2(0)[[A_bar,X1(B)],X2(C)]|0> + tmp = contract('ia,ja->ij', X1_B, pertbar_A.Aov) + tmp2 = contract('jkbc,ikbc->ij', X2_C, l2) + self.Fz1 -= contract('ij,ij->',tmp2,tmp) + + tmp = contract('ia,jkac->jkic', X1_B, l2) + tmp = contract('jkbc,jkic->ib', X2_C, tmp) + self.Fz1 -= contract('ib,ib->', tmp, pertbar_A.Aov) + + # <0|L2(0)[[A_bar,X2(B)],X1(C)]|0> + tmp = contract('ia,ja->ij', X1_C, pertbar_A.Aov) + tmp2 = contract('jkbc,ikbc->ij', X2_B, l2) + self.Fz1 -= contract('ij,ij->', tmp2, tmp) + + tmp = contract('ia,jkac->jkic', X1_C, l2) + tmp = contract('jkbc,jkic->ib', X2_B, tmp) + self.Fz1 -= contract('ib,ib->', tmp, pertbar_A.Aov) + + # <0|L1(0)[B_bar,X1(A)],X1(C)]|0> + tmp = contract('ia,ja->ij', X1_A, pertbar_B.Aov) + tmp2 = contract('ib,jb->ij', l1, X1_C) + self.Fz2 -= contract('ij,ij->', tmp2, tmp) + + tmp = contract('jb,ib->ij', X1_C, pertbar_B.Aov) + tmp2 = contract('ia,ja->ij', X1_A, l1) + self.Fz2 -= contract('ij,ij->', tmp2, tmp) + + # <0|L2(0)[[B_bar,X1(A)],X2(C)]|0> + tmp = contract('ia,ja->ij', X1_A, pertbar_B.Aov) + tmp2 = contract('jkbc,ikbc->ij', X2_C, l2) + self.Fz2 -= contract('ij,ij->', tmp2, tmp) + + tmp = contract('ia,jkac->jkic', X1_A, l2) + tmp = contract('jkbc,jkic->ib', X2_C, tmp) + self.Fz2 -= contract('ib,ib->', tmp, pertbar_B.Aov) + + # <0|L2(0)[[B_bar,X2(A)],X1(C)]|0> + tmp = contract('ia,ja->ij', X1_C, pertbar_B.Aov) + tmp2 = contract('jkbc,ikbc->ij', X2_A, l2) + self.Fz2 -= contract('ij,ij->', tmp2, tmp) + + tmp = contract('ia,jkac->jkic', X1_C, l2) + tmp = contract('jkbc,jkic->ib', X2_A, tmp) + self.Fz2 -= contract('ib,ib->', tmp, pertbar_B.Aov) + + # <0|L1(0)[C_bar,X1(A)],X1(B)]|0> + tmp = contract('ia,ja->ij', X1_A, pertbar_C.Aov) + tmp2 = contract('ib,jb->ij', l1, X1_B) + self.Fz3 -= contract('ij,ij->', tmp2, tmp) + + tmp = contract('jb,ib->ij', X1_B, pertbar_C.Aov) + tmp2 = contract('ia,ja->ij', X1_A, l1) + self.Fz3 -= contract('ij,ij->', tmp2, tmp) + + # <0|L2(0)[[C_bar,X1(A)],X2(B)]|0> + tmp = contract('ia,ja->ij', X1_A, pertbar_C.Aov) + tmp2 = contract('jkbc,ikbc->ij', X2_B, l2) + self.Fz3 -= contract('ij,ij->', tmp2, tmp) + + tmp = contract('ia,jkac->jkic', X1_A, l2) + tmp = contract('jkbc,jkic->ib', X2_B, tmp) + self.Fz3 -= contract('ib,ib->', tmp, pertbar_C.Aov) + + # <0|L2(0)[[C_bar,X2(A)],X1(B)]|0> + tmp = contract('ia,ja->ij', X1_B, pertbar_C.Aov) + tmp2 = contract('jkbc,ikbc->ij', X2_A, l2) + self.Fz3 -= contract('ij,ij->', tmp2, tmp) + + tmp = contract('ia,jkac->jkic', X1_B, l2) + tmp = contract('jkbc,jkic->ib', X2_A, tmp) + self.Fz3 -= contract('ib,ib->', tmp, pertbar_C.Aov) + + self.hyper += self.Fz1+self.Fz2+self.Fz3 + + self.G = 0 + # + tmp = contract('ia,ijac->jc', X1_A, L[o,o,v,v]) + tmp = contract('kc,jc->jk', X1_C, tmp) + tmp2 = contract('jb,kb->jk', X1_B, l1) + self.G -= contract('jk,jk->', tmp2, tmp) + + tmp = contract('ia,ikab->kb', X1_A, L[o,o,v,v]) + tmp = contract('jb,kb->jk', X1_B, tmp) + tmp2 = contract('jc,kc->jk', l1, X1_C) + self.G -= contract('jk,jk->', tmp2, tmp) + + tmp = contract('jb,jkba->ka', X1_B, L[o,o,v,v]) + tmp = contract('ia,ka->ki', X1_A, tmp) + tmp2 = contract('kc,ic->ki', X1_C, l1) + self.G -= contract('ki,ki->', tmp2, tmp) + + tmp = contract('jb,jibc->ic', X1_B, L[o,o,v,v]) + tmp = contract('kc,ic->ki', X1_C, tmp) + tmp2 = contract('ka,ia->ki', l1, X1_A) + self.G -= contract('ki,ki->', tmp2, tmp) + + tmp = contract('kc,kicb->ib', X1_C, L[o,o,v,v]) + tmp = contract('jb,ib->ji', X1_B, tmp) + tmp2 = contract('ja,ia->ji', l1, X1_A) + self.G -= contract('ji,ji->', tmp2, tmp) + + tmp = contract('kc,kjca->ja', X1_C, L[o,o,v,v]) + tmp = contract('ia,ja->ji', X1_A, tmp) + tmp2 = contract('jb,ib->ji', X1_B, l1) + self.G -= contract('ji,ji->', tmp2, tmp) + + # + tmp = contract('jb,klib->klij', X1_A, hbar.Hooov) + tmp2 = contract('ld,ijcd->ijcl', X1_C, l2) + tmp2 = contract('kc,ijcl->ijkl', X1_B, tmp2) + self.G += contract('ijkl,klij->', tmp2, tmp) + + tmp = contract('jb,lkib->lkij', X1_A, hbar.Hooov) + tmp2 = contract('ld,ijdc->ijlc', X1_C, l2) + tmp2 = contract('kc,ijlc->ijlk', X1_B, tmp2) + self.G += contract('ijlk,lkij->', tmp2, tmp) + + tmp = contract('kc,jlic->jlik', X1_B, hbar.Hooov) + tmp2 = contract('jb,ikbd->ikjd', X1_A, l2) + tmp2 = contract('ld,ikjd->ikjl', X1_C, tmp2) + self.G += contract('ikjl,jlik->', tmp2, tmp) + + tmp = contract('kc,ljic->ljik', X1_B, hbar.Hooov) + tmp2 = contract('jb,ikdb->ikdj', X1_A, l2) + tmp2 = contract('ld,ikdj->iklj', X1_C, tmp2) + self.G += contract('iklj,ljik->', tmp2, tmp) + + tmp = contract('ld,jkid->jkil', X1_C, hbar.Hooov) + tmp2 = contract('jb,ilbc->iljc', X1_A, l2) + tmp2 = contract('kc,iljc->iljk', X1_B, tmp2) + self.G += contract('iljk,jkil->', tmp2, tmp) + + tmp = contract('ld,kjid->kjil', X1_C, hbar.Hooov) + tmp2 = contract('jb,ilcb->ilcj', X1_A, l2) + tmp2 = contract('kc,ilcj->ilkj', X1_B, tmp2) + self.G += contract('ilkj,kjil->', tmp2, tmp) + + tmp = contract('jb,albc->aljc', X1_A, hbar.Hvovv) + tmp = contract('kc,aljc->aljk', X1_B, tmp) + tmp2 = contract('ld,jkad->jkal', X1_C, l2) + self.G -= contract('jkal,aljk->', tmp2, tmp) + + tmp = contract('jb,alcb->alcj', X1_A, hbar.Hvovv) + tmp = contract('kc,alcj->alkj', X1_B, tmp) + tmp2 = contract('ld,jkda->jkla', X1_C, l2) + self.G -= contract('jkla,alkj->', tmp2, tmp) + + tmp = contract('jb,akbd->akjd', X1_A, hbar.Hvovv) + tmp = contract('ld,akjd->akjl', X1_C, tmp) + tmp2 = contract('kc,jlac->jlak', X1_B, l2) + self.G -= contract('jlak,akjl->', tmp2, tmp) + + tmp = contract('jb,akdb->akdj', X1_A, hbar.Hvovv) + tmp = contract('ld,akdj->aklj', X1_C, tmp) + tmp2 = contract('kc,jlca->jlka', X1_B, l2) + self.G -= contract('jlka,aklj->', tmp2, tmp) + + tmp = contract('kc,ajcd->ajkd', X1_B, hbar.Hvovv) + tmp = contract('ld,ajkd->ajkl', X1_C, tmp) + tmp2 = contract('jb,klab->klaj', X1_A, l2) + self.G -= contract('klaj,ajkl->', tmp2, tmp) + + tmp = contract('kc,ajdc->ajdk', X1_B, hbar.Hvovv) + tmp = contract('ld,ajdk->ajlk', X1_C, tmp) + tmp2 = contract('jb,klba->klja', X1_A, l2) + self.G -= contract('klja,ajlk->', tmp2, tmp) + + # + tmp = contract('kc,jlbc->jlbk', X1_B, l2) + tmp2 = contract('ld,ikad->ikal', X1_C, L[o,o,v,v]) + tmp2 = contract('ijab,ikal->jlbk', X2_A, tmp2) + self.G -= contract('jlbk,jlbk->', tmp, tmp2) + + tmp = contract('ld,jkbd->jkbl', X1_C, l2) + tmp2 = contract('kc,ilac->ilak', X1_B, L[o,o,v,v]) + tmp2 = contract('ijab,ilak->jkbl', X2_A, tmp2) + self.G -= contract('jkbl,jkbl->',tmp,tmp2) + + tmp = contract('ijab,jibd->ad', X2_A, l2) + tmp = contract('ld,ad->la', X1_C, tmp) + tmp2 = contract('klca,kc->la', L[o,o,v,v], X1_B) + self.G -= contract('la,la->', tmp, tmp2) + + tmp = contract('ijab,jlba->il', X2_A, l2) + tmp2 = contract('kc,kicd->id', X1_B, L[o,o,v,v]) + tmp2 = contract('ld,id->il', X1_C, tmp2) + self.G -= contract('il,il->', tmp, tmp2) + + tmp = contract('ijab,jkba->ik', X2_A, l2) + tmp2 = contract('ld,lidc->ic', X1_C, L[o,o,v,v]) + tmp2 = contract('kc,ic->ik', X1_B, tmp2) + self.G -= contract('ik,ik->', tmp, tmp2) + + tmp = contract('ijab,jibc->ac', X2_A, l2) + tmp = contract('ac,kc->ka', tmp, X1_B) + tmp2 = contract('ld,lkda->ka', X1_C, L[o,o,v,v]) + self.G -= contract('ka,ka->', tmp, tmp2) + + # Goovv -> ERIoovv + tmp = contract('ijab,klab->ijkl',X2_A, ERI[o,o,v,v]) + tmp2 = contract('kc,ijcd->ijkd', X1_B, l2) + tmp2 = contract('ld,ijkd->ijkl', X1_C, tmp2) + self.G += contract('ijkl,ijkl->',tmp,tmp2) + + tmp = contract('kc,jlac->jlak', X1_B, ERI[o,o,v,v]) + tmp = contract('ijab,jlak->ilbk', X2_A, tmp) + tmp2 = contract('ikbd,ld->ilbk', l2, X1_C) + self.G += contract('ilbk,ilbk->', tmp, tmp2) + + tmp = contract('kc,ljac->ljak', X1_B, ERI[o,o,v,v]) + tmp = contract('ijab,ljak->ilbk', X2_A, tmp) + tmp2 = contract('ikdb,ld->ilbk', l2, X1_C) + self.G += contract('ilbk,ilbk->', tmp, tmp2) + + tmp = contract('ld,jkad->jkal', X1_C, ERI[o,o,v,v]) + tmp = contract('ijab,jkal->ikbl', X2_A, tmp) + tmp2 = contract('kc,ilbc->ilbk', X1_B, l2) + self.G += contract('ikbl,ilbk->', tmp, tmp2) + + tmp = contract('ld,kjad->kjal', X1_C, ERI[o,o,v,v]) + tmp = contract('ijab,kjal->iklb', X2_A, tmp) + tmp2 = contract('kc,ilcb->ilkb', X1_B, l2) + self.G += contract('iklb,ilkb->', tmp, tmp2) + + tmp = contract('kc,ijcd->ijkd', X1_B, ERI[o,o,v,v]) + tmp = contract('ld,ijkd->ijkl', X1_C, tmp) + tmp2 = contract('ijab,klab->ijkl', X2_A, l2) + self.G += contract('ijkl,ijkl->', tmp, tmp2) + + # + tmp = contract('kc,jlbc->jlbk', X1_A, l2) + tmp2 = contract('ld,ikad->ikal', X1_C, L[o,o,v,v]) + tmp2 = contract('ijab,ikal->jlbk', X2_B, tmp2) + self.G -= contract('jlbk,jlbk->', tmp, tmp2) + + tmp = contract('ld,jkbd->jkbl', X1_C, l2) + tmp2 = contract('kc,ilac->ilak', X1_A, L[o,o,v,v]) + tmp2 = contract('ijab,ilak->jkbl',X2_B, tmp2) + self.G -= contract('jkbl,jkbl->', tmp, tmp2) + + tmp = contract('ijab,jibd->ad', X2_B, l2) + tmp = contract('ld,ad->la', X1_C, tmp) + tmp2 = contract('klca,kc->la', L[o,o,v,v], X1_A) + self.G -= contract('la,la->', tmp, tmp2) + + tmp = contract('ijab,jlba->il', X2_B, l2) + tmp2 = contract('kc,kicd->id', X1_A, L[o,o,v,v]) + tmp2 = contract('ld,id->il', X1_C, tmp2) + self.G -= contract('il,il->', tmp, tmp2) + + tmp = contract('ijab,jkba->ik', X2_B, l2) + tmp2 = contract('ld,lidc->ic', X1_C, L[o,o,v,v]) + tmp2 = contract('kc,ic->ik', X1_A, tmp2) + self.G -= contract('ik,ik->', tmp, tmp2) + + tmp = contract('ijab,jibc->ac', X2_B, l2) + tmp = contract('ac,kc->ka', tmp, X1_A) + tmp2 = contract('ld,lkda->ka', X1_C, L[o,o,v,v]) + self.G -= contract('ka,ka->', tmp, tmp2) + + tmp = contract('ijab,klab->ijkl', X2_B, ERI[o,o,v,v]) + tmp2 = contract('kc,ijcd->ijkd', X1_A, l2) + tmp2 = contract('ld,ijkd->ijkl', X1_C, tmp2) + self.G += contract('ijkl,ijkl->', tmp, tmp2) + + tmp = contract('kc,jlac->jlak', X1_A, ERI[o,o,v,v]) + tmp = contract('ijab,jlak->ilbk', X2_B, tmp) + tmp2 = contract('ikbd,ld->ilbk', l2, X1_C) + self.G += contract('ilbk,ilbk->', tmp, tmp2) + + tmp = contract('kc,ljac->ljak', X1_A, ERI[o,o,v,v]) + tmp = contract('ijab,ljak->ilbk', X2_B, tmp) + tmp2 = contract('ikdb,ld->ilbk', l2, X1_C) + self.G += contract('ilbk,ilbk->', tmp, tmp2) + + tmp = contract('ld,jkad->jkal', X1_C, ERI[o,o,v,v]) + tmp = contract('ijab,jkal->ikbl', X2_B, tmp) + tmp2 = contract('kc,ilbc->ilbk', X1_A, l2) + self.G += contract('ikbl,ilbk->', tmp, tmp2) + + tmp = contract('ld,kjad->kjal', X1_C, ERI[o,o,v,v]) + tmp = contract('ijab,kjal->iklb', X2_B, tmp) + tmp2 = contract('kc,ilcb->ilkb', X1_A, l2) + self.G += contract('iklb,ilkb->', tmp, tmp2) + + tmp = contract('kc,ijcd->ijkd', X1_A, ERI[o,o,v,v]) + tmp = contract('ld,ijkd->ijkl', X1_C, tmp) + tmp2 = contract('ijab,klab->ijkl', X2_B, l2) + self.G += contract('ijkl,ijkl->', tmp, tmp2) + + # + tmp = contract('kc,jlbc->jlbk', X1_A, l2) + tmp2 = contract('ld,ikad->ikal', X1_B, L[o,o,v,v]) + tmp2 = contract('ijab,ikal->jlbk', X2_C, tmp2) + self.G -= contract('jlbk,jlbk->', tmp, tmp2) + + tmp = contract('ld,jkbd->jkbl', X1_B, l2) + tmp2 = contract('kc,ilac->ilak', X1_A, L[o,o,v,v]) + tmp2 = contract('ijab,ilak->jkbl', X2_C, tmp2) + self.G -= contract('jkbl,jkbl->', tmp, tmp2) + + tmp = contract('ijab,jibd->ad', X2_C, l2) + tmp = contract('ld,ad->la', X1_B, tmp) + tmp2 = contract('klca,kc->la', L[o,o,v,v], X1_A) + self.G -= contract('la,la->', tmp, tmp2) + + tmp = contract('ijab,jlba->il', X2_C, l2) + tmp2 = contract('kc,kicd->id', X1_A, L[o,o,v,v]) + tmp2 = contract('ld,id->il', X1_B, tmp2) + self.G -= contract('il,il->', tmp, tmp2) + + tmp = contract('ijab,jkba->ik', X2_C, l2) + tmp2 = contract('ld,lidc->ic', X1_B, L[o,o,v,v]) + tmp2 = contract('kc,ic->ik', X1_A, tmp2) + self.G -= contract('ik,ik->', tmp, tmp2) + + tmp = contract('ijab,jibc->ac', X2_C, l2) + tmp = contract('ac,kc->ka', tmp, X1_A) + tmp2 = contract('ld,lkda->ka', X1_B, L[o,o,v,v]) + self.G -= contract('ka,ka->', tmp, tmp2) + + tmp = contract('ijab,klab->ijkl', X2_C, ERI[o,o,v,v]) + tmp2 = contract('kc,ijcd->ijkd', X1_A, l2) + tmp2 = contract('ld,ijkd->ijkl', X1_B, tmp2) + self.G += contract('ijkl,ijkl->', tmp, tmp2) + + tmp = contract('kc,jlac->jlak', X1_A, ERI[o,o,v,v]) + tmp = contract('ijab,jlak->ilbk', X2_C, tmp) + tmp2 = contract('ikbd,ld->ilbk', l2, X1_B) + self.G += contract('ilbk,ilbk->', tmp, tmp2) + + tmp = contract('kc,ljac->ljak', X1_A, ERI[o,o,v,v]) + tmp = contract('ijab,ljak->ilbk', X2_C, tmp) + tmp2 = contract('ikdb,ld->ilbk', l2, X1_B) + self.G += contract('ilbk,ilbk->', tmp, tmp2) + + tmp = contract('ld,jkad->jkal', X1_B, ERI[o,o,v,v]) + tmp = contract('ijab,jkal->ikbl', X2_C, tmp) + tmp2 = contract('kc,ilbc->ilbk', X1_A, l2) + self.G += contract('ikbl,ilbk->', tmp, tmp2) + + tmp = contract('ld,kjad->kjal', X1_B, ERI[o,o,v,v]) + tmp = contract('ijab,kjal->iklb', X2_C, tmp) + tmp2 = contract('kc,ilcb->ilkb', X1_A, l2) + self.G += contract('iklb,ilkb->', tmp, tmp2) + + tmp = contract('kc,ijcd->ijkd', X1_A, ERI[o,o,v,v]) + tmp = contract('ld,ijkd->ijkl', X1_B, tmp) + tmp2 = contract('ijab,klab->ijkl', X2_C, l2) + self.G += contract('ijkl,ijkl->', tmp, tmp2) + + self.hyper += self.G #good + + self.Bcon1 = 0 + # + tmp = -1.0* contract('jc,kb->jkcb', hbar.Hov, Y1_A) + tmp -= contract('jc,kb->jkcb', Y1_A, hbar.Hov) + + #swapaxes + tmp -= 2.0* contract('kjib,ic->jkcb', hbar.Hooov, Y1_A) + tmp += contract('jkib,ic->jkcb', hbar.Hooov, Y1_A) + + #swapaxes + tmp -= 2.0* contract('jkic,ib->jkcb', hbar.Hooov, Y1_A) + tmp += np.einsum('kjic,ib->jkcb', hbar.Hooov, Y1_A) + + # swapaxes + tmp += 2.0* contract('ajcb,ka->jkcb', hbar.Hvovv, Y1_A) + tmp -= contract('ajbc,ka->jkcb', hbar.Hvovv, Y1_A) + + # swapaxes + tmp += 2.0* contract('akbc,ja->jkcb', hbar.Hvovv, Y1_A) + tmp -= contract('akcb,ja->jkcb', hbar.Hvovv, Y1_A) + + tmp2 = contract('miae,me->ia', tmp, X1_B) + self.Bcon1 += contract('ia,ia->', tmp2, X1_C) + + # + tmp = -1.0* contract('janc,nkba->jckb', hbar.Hovov, Y2_A) + tmp -= contract('kanb,njca->jckb', hbar.Hovov, Y2_A) + tmp -= contract('jacn,nkab->jckb', hbar.Hovvo, Y2_A) + tmp -= contract('kabn,njac->jckb', hbar.Hovvo, Y2_A) + tmp += 0.5* contract('fabc,jkfa->jckb', hbar.Hvvvv, Y2_A) + tmp += 0.5* contract('facb,kjfa->jckb', hbar.Hvvvv, Y2_A) + tmp += 0.5* contract('kjin,nibc->jckb', hbar.Hoooo, Y2_A) + tmp += 0.5* contract('jkin,nicb->jckb', hbar.Hoooo, Y2_A) + tmp2 = contract('iema,me->ia', tmp, X1_B) + self.Bcon1 += contract('ia,ia->', tmp2, X1_C) + + tmp = contract('ijab,ijdb->ad', t2, Y2_A) + tmp = contract('ld,ad->la', X1_C, tmp) + tmp = contract('la,klca->kc', tmp, L[o,o,v,v]) + self.Bcon1 -= contract('kc,kc->', tmp, X1_B) + + tmp = contract('ijab,jlba->il', t2, Y2_A) + tmp2 = contract('kc,kicd->id', X1_B, L[o,o,v,v]) + tmp2 = contract('id,ld->il', tmp2, X1_C) + self.Bcon1 -= contract('il,il->', tmp2, tmp) + + tmp = contract('ijab,jkba->ik', t2, Y2_A) + tmp2 = contract('ld,lidc->ic', X1_C, L[o,o,v,v]) + tmp2 = contract('ic,kc->ik', tmp2, X1_B) + self.Bcon1 -= contract('ik,ik->', tmp2, tmp) + + tmp = contract('ijab,ijcb->ac', t2, Y2_A) + tmp = contract('kc,ac->ka', X1_B, tmp) + tmp2 = contract('ld,lkda->ka', X1_C, L[o,o,v,v]) + self.Bcon1 -= contract('ka,ka->', tmp2, tmp) + + # + tmp = contract("klcd,ijcd->ijkl", X2_C, Y2_A) + tmp = contract("ijkl,ijab->klab", tmp, X2_B) + self.Bcon1 += 0.5* contract('klab,klab->', tmp, ERI[o,o,v,v]) + + tmp = contract("ijab,ikbd->jkad", X2_B, Y2_A) + tmp = contract("jkad,klcd->jlac", tmp, X2_C) + self.Bcon1 += contract('jlac,jlac->',tmp, ERI[o,o,v,v]) + + tmp = contract("klcd,ikdb->licb", X2_C, Y2_A) + tmp = contract("licb,ijab->ljca", tmp, X2_B) + self.Bcon1 += contract('ljca,ljac->', tmp, ERI[o,o,v,v]) + + tmp = contract("ijab,klab->ijkl", X2_B, Y2_A) + tmp = contract("ijkl,klcd->ijcd", tmp, X2_C) + self.Bcon1 += 0.5* contract('ijcd,ijcd->',tmp, ERI[o,o,v,v]) + + tmp = contract("ijab,ijac->bc", X2_B, L[o,o,v,v]) + tmp = contract("bc,klcd->klbd", tmp, X2_C) + self.Bcon1 -= contract("klbd,klbd->", tmp, Y2_A) + tmp = contract("ijab,ikab->jk", X2_B, L[o,o,v,v]) + tmp = contract("jk,klcd->jlcd", tmp, X2_C) + self.Bcon1 -= contract("jlcd,jlcd->", tmp, Y2_A) + tmp = contract("ikbc,klcd->ilbd", L[o,o,v,v], X2_C) + tmp = contract("ilbd,ijab->jlad", tmp, X2_B) + self.Bcon1 -= contract("jlad,jlad->", tmp, Y2_A) + tmp = contract("ijab,jlbc->ilac", X2_B, Y2_A) + tmp = contract("ilac,klcd->ikad", tmp, X2_C) + self.Bcon1 -= contract("ikad,ikad->", tmp, L[o,o,v,v]) + tmp = contract("klca,klcd->ad", L[o,o,v,v], X2_C) + tmp = contract("ad,ijdb->ijab", tmp, Y2_A) + self.Bcon1 -= contract("ijab,ijab->", tmp, X2_B) + tmp = contract("kicd,klcd->il",L[o,o,v,v], X2_C) + tmp = contract("ijab,il->ljab", X2_B, tmp) + self.Bcon1 -= contract("ljab,ljab->", tmp, Y2_A) + + tmp = contract("klcd,ikac->lida", X2_C, Y2_A) + tmp = contract("lida,jlbd->ijab", tmp, L[o,o,v,v]) + self.Bcon1 += 2.0* contract("ijab,ijab->", tmp, X2_B) + + # + tmp = 2.0* contract("jkbc,kc->jb", X2_C, Y1_A) + tmp -= contract("jkcb,kc->jb", X2_C, Y1_A) + tmp = contract('ijab,jb->ia', L[o,o,v,v], tmp) + self.Bcon1 += contract("ia,ia->", tmp, X1_B) + + tmp = contract("jkbc,jkba->ca", X2_C, L[o,o,v,v]) + tmp = contract("ia,ca->ic", X1_B, tmp) + self.Bcon1 -= contract("ic,ic->", tmp, Y1_A) + + tmp = contract("jkbc,jibc->ki", X2_C, L[o,o,v,v]) + tmp = contract("ki,ia->ka", tmp, X1_B) + self.Bcon1 -= contract("ka,ka->", tmp, Y1_A) + + # + tmp = contract("klcd,lkdb->cb", X2_C, Y2_A) + tmp = contract("jb,cb->jc", X1_B, tmp) + self.Bcon1 -= contract("jc,jc->", tmp, hbar.Hov) + + tmp = contract("klcd,ljdc->kj", X2_C, Y2_A) + tmp = contract("kj,jb->kb", tmp, X1_B) + self.Bcon1 -= contract("kb,kb->", tmp, hbar.Hov) + + tmp = contract('lkda,klcd->ac', Y2_A, X2_C) + tmp2 = contract('jb,ajcb->ac', X1_B, hbar.Hvovv) + self.Bcon1 += 2.0* contract('ac,ac->', tmp, tmp2) + + tmp = contract('lkda,klcd->ac', Y2_A, X2_C) + tmp2 = contract('jb,ajbc->ac', X1_B, hbar.Hvovv) + self.Bcon1 -= contract('ac,ac->', tmp, tmp2) + + tmp = contract('jb,ljda->lbda', X1_B, Y2_A) + tmp2 = 2.0* contract('klcd,akbc->ldab', X2_C, hbar.Hvovv) + tmp2 -= contract('klcd,akcb->ldab', X2_C, hbar.Hvovv) + self.Bcon1 += contract('lbda,ldab->', tmp, tmp2) + + tmp = contract('ia,fkba->fkbi', X1_B, hbar.Hvovv) + tmp = contract('fkbi,jifc->kjbc', tmp, Y2_A) + self.Bcon1 -= contract('jkbc,kjbc->', X2_C, tmp) + + tmp = contract('ia,fjac->fjic', X1_B, hbar.Hvovv) + tmp = contract('fjic,ikfb->jkbc', tmp, Y2_A) + self.Bcon1 -= contract('jkbc,jkbc->', X2_C, tmp) + + tmp = contract('ia,jkfa->jkfi', X1_B, Y2_A) + tmp2 = contract('jkbc,fibc->jkfi', X2_C, hbar.Hvovv) + self.Bcon1 -= contract('jkfi,jkfi->', tmp2, tmp) + + tmp = contract('jb,kjib->ki', X1_B, hbar.Hooov) + tmp2 = contract('klcd,ilcd->ki', X2_C, Y2_A) + self.Bcon1 -= 2.0*contract('ki,ki->', tmp, tmp2) + + tmp = contract('jb,jkib->ki', X1_B, hbar.Hooov) + tmp2 = contract('klcd,ilcd->ki', X2_C, Y2_A) + self.Bcon1 += contract('ki,ki->', tmp, tmp2) + + tmp = 2.0* contract('jkic,klcd->jild', hbar.Hooov, X2_C) + tmp -= contract('kjic,klcd->jild', hbar.Hooov, X2_C) + tmp = contract('jild,jb->bild', tmp, X1_B) + self.Bcon1 -= contract('bild,ilbd->', tmp, Y2_A) + + tmp = contract('ia,jkna->jkni', X1_B, hbar.Hooov) + tmp2 = contract('jkbc,nibc->jkni', X2_C, Y2_A) + self.Bcon1 += contract('jkni,jkni->', tmp2, tmp) + + tmp = contract('ia,nkab->nkib', X1_B, Y2_A) + tmp = contract('jkbc,nkib->jnic', X2_C, tmp) + self.Bcon1 += contract('jnic,ijnc->', tmp, hbar.Hooov) + + tmp = contract('ia,nkba->nkbi', X1_B, Y2_A) + tmp = contract('jkbc,nkbi->jnci', X2_C, tmp) + self.Bcon1 += contract('jnci,jinc->', tmp, hbar.Hooov) + + # + #swapaxes + tmp = 2.0* contract("jkbc,kc->jb", X2_B, Y1_A) + tmp -= contract("jkcb,kc->jb", X2_B, Y1_A) + tmp = contract('ijab,jb->ia', L[o,o,v,v], tmp) + self.Bcon1 += contract("ia,ia->", tmp, X1_C) + + tmp = contract("jkbc,jkba->ca", X2_B, L[o,o,v,v]) + tmp = contract("ia,ca->ic", X1_C, tmp) + self.Bcon1 -= contract("ic,ic->", tmp, Y1_A) + + tmp = contract("jkbc,jibc->ki", X2_B, L[o,o,v,v]) + tmp = contract("ki,ia->ka", tmp, X1_C) + self.Bcon1 -= contract("ka,ka->", tmp, Y1_A) + + # + tmp = contract("klcd,lkdb->cb", X2_B, Y2_A) + tmp = contract("jb,cb->jc", X1_C, tmp) + self.Bcon1 -= contract("jc,jc->", tmp, hbar.Hov) + + tmp = contract("klcd,ljdc->kj", X2_B, Y2_A) + tmp = contract("kj,jb->kb", tmp, X1_C) + self.Bcon1 -= contract("kb,kb->", tmp, hbar.Hov) + + tmp = contract('lkda,klcd->ac', Y2_A, X2_B) + tmp2 = contract('jb,ajcb->ac', X1_C, hbar.Hvovv) + self.Bcon1 += 2.0* contract('ac,ac->', tmp, tmp2) + + tmp = contract('lkda,klcd->ac', Y2_A, X2_B) + tmp2 = contract('jb,ajbc->ac', X1_C, hbar.Hvovv) + self.Bcon1 -= contract('ac,ac->', tmp, tmp2) + + tmp = contract('jb,ljda->lbda', X1_C, Y2_A) + + #swapaxes + tmp2 = 2.0* contract('klcd,akbc->ldab', X2_B, hbar.Hvovv) + tmp2 -= contract('klcd,akcb->ldab', X2_B, hbar.Hvovv) + self.Bcon1 += contract('lbda,ldab->', tmp, tmp2) + + tmp = contract('ia,fkba->fkbi', X1_C, hbar.Hvovv) + tmp = contract('fkbi,jifc->kjbc', tmp, Y2_A) + self.Bcon1 -= contract('jkbc,kjbc->', X2_B, tmp) + + tmp = contract('ia,fjac->fjic', X1_C, hbar.Hvovv) + tmp = contract('fjic,ikfb->jkbc', tmp, Y2_A) + self.Bcon1 -= contract('jkbc,jkbc->', X2_B, tmp) + + tmp = contract('ia,jkfa->jkfi', X1_C, Y2_A) + tmp2 = contract('jkbc,fibc->jkfi', X2_B, hbar.Hvovv) + self.Bcon1 -= contract('jkfi,jkfi->', tmp2, tmp) + + tmp = contract('jb,kjib->ki', X1_C, hbar.Hooov) + tmp2 = contract('klcd,ilcd->ki', X2_B, Y2_A) + self.Bcon1 -= 2.0* contract('ki,ki->', tmp, tmp2) + + tmp = contract('jb,jkib->ki', X1_C, hbar.Hooov) + tmp2 = contract('klcd,ilcd->ki', X2_B, Y2_A) + self.Bcon1 += contract('ki,ki->', tmp, tmp2) + + tmp = 2.0* contract('jkic,klcd->jild', hbar.Hooov, X2_B) + tmp -= contract('kjic,klcd->jild', hbar.Hooov, X2_B) + tmp = contract('jild,jb->bild', tmp, X1_C) + self.Bcon1 -= contract('bild,ilbd->', tmp, Y2_A) + + tmp = contract('ia,jkna->jkni', X1_C, hbar.Hooov) + tmp2 = contract('jkbc,nibc->jkni', X2_B, Y2_A) + self.Bcon1 += contract('jkni,jkni->', tmp2, tmp) + + tmp = contract('ia,nkab->nkib', X1_C, Y2_A) + tmp = contract('jkbc,nkib->jnic', X2_B, tmp) + self.Bcon1 += contract('jnic,ijnc->', tmp, hbar.Hooov) + + tmp = contract('ia,nkba->nkbi', X1_C, Y2_A) + tmp = contract('jkbc,nkbi->jnci', X2_B, tmp) + self.Bcon1 += contract('jnci,jinc->', tmp, hbar.Hooov) + + self.Bcon2 = 0 + # + tmp = -1.0* contract('jc,kb->jkcb', hbar.Hov, Y1_B) + tmp -= contract('jc,kb->jkcb', Y1_B, hbar.Hov) + + #swapaxes + tmp -= 2.0* contract('kjib,ic->jkcb',hbar.Hooov, Y1_B) + tmp += contract('jkib,ic->jkcb', hbar.Hooov, Y1_B) + + #swapaxes + tmp -= 2.0* contract('jkic,ib->jkcb', hbar.Hooov, Y1_B) + tmp += contract('kjic,ib->jkcb', hbar.Hooov, Y1_B) + + tmp += 2.0* contract('ajcb,ka->jkcb', hbar.Hvovv, Y1_B) + tmp -= contract('ajbc,ka->jkcb', hbar.Hvovv, Y1_B) + tmp += 2.0* contract('akbc,ja->jkcb', hbar.Hvovv, Y1_B) + tmp -= contract('akcb,ja->jkcb', hbar.Hvovv, Y1_B) + + tmp2 = contract('miae,me->ia', tmp, X1_A) + self.Bcon2 += contract('ia,ia->', tmp2, X1_C) + + # + tmp = -1.0* contract('janc,nkba->jckb', hbar.Hovov, Y2_B) + tmp -= contract('kanb,njca->jckb', hbar.Hovov, Y2_B) + tmp -= contract('jacn,nkab->jckb', hbar.Hovvo, Y2_B) + tmp -= contract('kabn,njac->jckb', hbar.Hovvo, Y2_B) + + # swapaxes? + tmp += 0.5*contract('fabc,jkfa->jckb', hbar.Hvvvv, Y2_B) + tmp += 0.5*contract('facb,kjfa->jckb', hbar.Hvvvv, Y2_B) + + # swapaxes? + tmp += 0.5* contract('kjin,nibc->jckb', hbar.Hoooo, Y2_B) + tmp += 0.5* contract('jkin,nicb->jckb', hbar.Hoooo, Y2_B) + tmp2 = contract('iema,me->ia', tmp, X1_A) + self.Bcon2 += contract('ia,ia->', tmp2, X1_C) + + tmp = contract('ijab,ijdb->ad', t2, Y2_B) + tmp = contract('ld,ad->la', X1_C, tmp) + tmp = contract('la,klca->kc', tmp, L[o,o,v,v]) + self.Bcon2 -= contract('kc,kc->', tmp, X1_A) + + tmp = contract('ijab,jlba->il', t2, Y2_B) + tmp2 = contract('kc,kicd->id', X1_A, L[o,o,v,v]) + tmp2 = contract('id,ld->il', tmp2, X1_C) + self.Bcon2 -= contract('il,il->', tmp2, tmp) + + tmp = contract('ijab,jkba->ik', t2, Y2_B) + tmp2 = contract('ld,lidc->ic', X1_C, L[o,o,v,v]) + tmp2 = contract('ic,kc->ik', tmp2, X1_A) + self.Bcon2 -= contract('ik,ik->', tmp2, tmp) + + tmp = contract('ijab,ijcb->ac', t2, Y2_B) + tmp = contract('kc,ac->ka', X1_A, tmp) + tmp2 = contract('ld,lkda->ka', X1_C, L[o,o,v,v]) + self.Bcon2 -= contract('ka,ka->', tmp2, tmp) + + # + tmp = contract("klcd,ijcd->ijkl", X2_C, Y2_B) + tmp = contract("ijkl,ijab->klab", tmp, X2_A) + self.Bcon2 += 0.5* contract('klab,klab->', tmp, ERI[o,o,v,v]) + + tmp = contract("ijab,ikbd->jkad", X2_A, Y2_B) + tmp = contract("jkad,klcd->jlac", tmp, X2_C) + self.Bcon2 += contract('jlac,jlac->', tmp, ERI[o,o,v,v]) + + tmp = contract("klcd,ikdb->licb", X2_C, Y2_B) + tmp = contract("licb,ijab->ljca", tmp, X2_A) + self.Bcon2 += contract('ljca,ljac->', tmp, ERI[o,o,v,v]) + + tmp = contract("ijab,klab->ijkl", X2_A, Y2_B) + tmp = contract("ijkl,klcd->ijcd", tmp, X2_C) + self.Bcon2 += 0.5* contract('ijcd,ijcd->', tmp, ERI[o,o,v,v]) + + tmp = contract("ijab,ijac->bc", X2_A, L[o,o,v,v]) + tmp = contract("bc,klcd->klbd", tmp, X2_C) + self.Bcon2 -= contract("klbd,klbd->", tmp, Y2_B) + tmp = contract("ijab,ikab->jk", X2_A, L[o,o,v,v]) + tmp = contract("jk,klcd->jlcd", tmp, X2_C) + self.Bcon2 -= contract("jlcd,jlcd->", tmp, Y2_B) + tmp = contract("ikbc,klcd->ilbd", L[o,o,v,v], X2_C) + tmp = contract("ilbd,ijab->jlad", tmp, X2_A) + self.Bcon2 -= contract("jlad,jlad->", tmp, Y2_B) + tmp = contract("ijab,jlbc->ilac", X2_A, Y2_B) + tmp = contract("ilac,klcd->ikad", tmp, X2_C) + self.Bcon2 -= contract("ikad,ikad->", tmp, L[o,o,v,v]) + tmp = contract("klca,klcd->ad", L[o,o,v,v], X2_C) + tmp = contract("ad,ijdb->ijab", tmp, Y2_B) + self.Bcon2 -= contract("ijab,ijab->", tmp, X2_A) + tmp = contract("kicd,klcd->il", L[o,o,v,v], X2_C) + tmp = contract("ijab,il->ljab", X2_A, tmp) + self.Bcon2 -= contract("ljab,ljab->", tmp, Y2_B) + + tmp = contract("klcd,ikac->lida", X2_C, Y2_B) + tmp = contract("lida,jlbd->ijab", tmp, L[o,o,v,v]) + self.Bcon2 += 2.0* contract("ijab,ijab->", tmp, X2_A) + + # + #swapaxes + tmp = 2.0* contract("jkbc,kc->jb", X2_C, Y1_B) + tmp -= contract("jkcb,kc->jb", X2_C, Y1_B) + tmp = contract('ijab,jb->ia', L[o,o,v,v], tmp) + self.Bcon2 += contract("ia,ia->", tmp, X1_A) + + tmp = contract("jkbc,jkba->ca", X2_C, L[o,o,v,v]) + tmp = contract("ia,ca->ic", X1_A, tmp) + self.Bcon2 -= contract("ic,ic->", tmp, Y1_B) + + tmp = contract("jkbc,jibc->ki", X2_C, L[o,o,v,v]) + tmp = contract("ki,ia->ka", tmp, X1_A) + self.Bcon2 -= contract("ka,ka->", tmp, Y1_B) + + # + tmp = contract("klcd,lkdb->cb", X2_C, Y2_B) + tmp = contract("jb,cb->jc", X1_A, tmp) + self.Bcon2 -= contract("jc,jc->", tmp, hbar.Hov) + + tmp = contract("klcd,ljdc->kj", X2_C, Y2_B) + tmp = contract("kj,jb->kb", tmp, X1_A) + self.Bcon2 -= contract("kb,kb->", tmp, hbar.Hov) + + tmp = contract('lkda,klcd->ac', Y2_B, X2_C) + tmp2 = contract('jb,ajcb->ac', X1_A, hbar.Hvovv) + self.Bcon2 += 2.0* contract('ac,ac->', tmp, tmp2) + + tmp = contract('lkda,klcd->ac', Y2_B, X2_C) + tmp2 = contract('jb,ajbc->ac', X1_A, hbar.Hvovv) + self.Bcon2 -= contract('ac,ac->', tmp, tmp2) + + tmp = contract('jb,ljda->lbda', X1_A, Y2_B) + + #swapaxes + tmp2 = 2.0* contract('klcd,akbc->ldab', X2_C, hbar.Hvovv) + tmp2 -= contract('klcd,akcb->ldab', X2_C, hbar.Hvovv) + self.Bcon2 += contract('lbda,ldab->', tmp, tmp2) + + tmp = contract('ia,fkba->fkbi', X1_A, hbar.Hvovv) + tmp = contract('fkbi,jifc->kjbc', tmp, Y2_B) + self.Bcon2 -= contract('jkbc,kjbc->', X2_C, tmp) + + tmp = contract('ia,fjac->fjic', X1_A, hbar.Hvovv) + tmp = contract('fjic,ikfb->jkbc', tmp, Y2_B) + self.Bcon2 -= contract('jkbc,jkbc->', X2_C, tmp) + + tmp = contract('ia,jkfa->jkfi', X1_A, Y2_B) + tmp2 = contract('jkbc,fibc->jkfi', X2_C, hbar.Hvovv) + self.Bcon2 -= contract('jkfi,jkfi->', tmp2, tmp) + + tmp = contract('jb,kjib->ki', X1_A, hbar.Hooov) + tmp2 = contract('klcd,ilcd->ki', X2_C, Y2_B) + self.Bcon2 -= 2.0* contract('ki,ki->', tmp, tmp2) + + tmp = contract('jb,jkib->ki', X1_A, hbar.Hooov) + tmp2 = contract('klcd,ilcd->ki', X2_C, Y2_B) + self.Bcon2 += contract('ki,ki->', tmp, tmp2) + + #swapaxes + tmp = 2.0* contract('jkic,klcd->jild', hbar.Hooov, X2_C) + tmp -= contract('kjic,klcd->jild', hbar.Hooov, X2_C) + tmp = contract('jild,jb->bild', tmp, X1_A) + self.Bcon2 -= contract('bild,ilbd->', tmp, Y2_B) + + tmp = contract('ia,jkna->jkni', X1_A, hbar.Hooov) + tmp2 = contract('jkbc,nibc->jkni', X2_C, Y2_B) + self.Bcon2 += contract('jkni,jkni->', tmp2, tmp) + + tmp = contract('ia,nkab->nkib', X1_A, Y2_B) + tmp = contract('jkbc,nkib->jnic', X2_C, tmp) + self.Bcon2 += contract('jnic,ijnc->', tmp, hbar.Hooov) + + tmp = contract('ia,nkba->nkbi', X1_A, Y2_B) + tmp = contract('jkbc,nkbi->jnci', X2_C,tmp) + self.Bcon2 += contract('jnci,jinc->', tmp, hbar.Hooov) + + # + # swapaxes + tmp = 2.0* contract("jkbc,kc->jb", X2_A, Y1_B) + tmp -= contract("jkcb,kc->jb", X2_A, Y1_B) + tmp = contract('ijab,jb->ia', L[o,o,v,v], tmp) + self.Bcon2 += contract("ia,ia->", tmp, X1_C) + + tmp = contract("jkbc,jkba->ca", X2_A, L[o,o,v,v]) + tmp = contract("ia,ca->ic", X1_C, tmp) + self.Bcon2 -= contract("ic,ic->", tmp, Y1_B) + + tmp = contract("jkbc,jibc->ki", X2_A, L[o,o,v,v]) + tmp = contract("ki,ia->ka", tmp, X1_C) + self.Bcon2 -= contract("ka,ka->", tmp, Y1_B) + + # + tmp = contract("klcd,lkdb->cb", X2_A, Y2_B) + tmp = contract("jb,cb->jc", X1_C, tmp) + self.Bcon2 -= contract("jc,jc->", tmp, hbar.Hov) + + tmp = contract("klcd,ljdc->kj", X2_A, Y2_B) + tmp = contract("kj,jb->kb", tmp, X1_C) + self.Bcon2 -= contract("kb,kb->",tmp, hbar.Hov) + + tmp = contract('lkda,klcd->ac', Y2_B, X2_A) + tmp2 = contract('jb,ajcb->ac', X1_C, hbar.Hvovv) + self.Bcon2 += 2.0* contract('ac,ac->', tmp, tmp2) + + tmp = contract('lkda,klcd->ac', Y2_B, X2_A) + tmp2 = contract('jb,ajbc->ac', X1_C, hbar.Hvovv) + self.Bcon2 -= contract('ac,ac->', tmp, tmp2) + + tmp = contract('jb,ljda->lbda', X1_C, Y2_B) + + #swapaxes + tmp2 = 2.0* contract('klcd,akbc->ldab', X2_A, hbar.Hvovv) + tmp2 -= contract('klcd,akcb->ldab', X2_A, hbar.Hvovv) + self.Bcon2 += contract('lbda,ldab->', tmp, tmp2) + + tmp = contract('ia,fkba->fkbi', X1_C, hbar.Hvovv) + tmp = contract('fkbi,jifc->kjbc', tmp, Y2_B) + self.Bcon2 -= contract('jkbc,kjbc->', X2_A, tmp) + + tmp = contract('ia,fjac->fjic', X1_C, hbar.Hvovv) + tmp = contract('fjic,ikfb->jkbc', tmp, Y2_B) + self.Bcon2 -= contract('jkbc,jkbc->', X2_A, tmp) + + tmp = contract('ia,jkfa->jkfi', X1_C, Y2_B) + tmp2 = contract('jkbc,fibc->jkfi', X2_A, hbar.Hvovv) + self.Bcon2 -= contract('jkfi,jkfi->', tmp2, tmp) + + tmp = contract('jb,kjib->ki', X1_C, hbar.Hooov) + tmp2 = contract('klcd,ilcd->ki', X2_A, Y2_B) + self.Bcon2 -= 2.0* contract('ki,ki->', tmp, tmp2) + + tmp = contract('jb,jkib->ki', X1_C, hbar.Hooov) + tmp2 = contract('klcd,ilcd->ki', X2_A, Y2_B) + self.Bcon2 += contract('ki,ki->', tmp, tmp2) + + tmp = 2.0* contract('jkic,klcd->jild', hbar.Hooov, X2_A) + tmp -= contract('kjic,klcd->jild', hbar.Hooov, X2_A) + tmp = contract('jild,jb->bild', tmp, X1_C) + self.Bcon2 -= contract('bild,ilbd->', tmp, Y2_B) + + tmp = contract('ia,jkna->jkni', X1_C, hbar.Hooov) + tmp2 = contract('jkbc,nibc->jkni', X2_A, Y2_B) + self.Bcon2 += contract('jkni,jkni->', tmp2, tmp) + + tmp = contract('ia,nkab->nkib', X1_C, Y2_B) + tmp = contract('jkbc,nkib->jnic', X2_A, tmp) + self.Bcon2 += contract('jnic,ijnc->', tmp, hbar.Hooov) + + tmp = contract('ia,nkba->nkbi', X1_C, Y2_B) + tmp = contract('jkbc,nkbi->jnci', X2_A, tmp) + self.Bcon2 += contract('jnci,jinc->', tmp, hbar.Hooov) + + self.Bcon3 = 0 + # <0|L1(C)[[Hbar(0),X1(A),X1(B)]]|0> + tmp = -1.0* contract('jc,kb->jkcb', hbar.Hov, Y1_C) + tmp -= contract('jc,kb->jkcb', Y1_C, hbar.Hov) + + #swapaxes + tmp -= 2.0* contract('kjib,ic->jkcb', hbar.Hooov, Y1_C) + tmp += contract('jkib,ic->jkcb', hbar.Hooov, Y1_C) + + #swapaxes + tmp -= 2.0* contract('jkic,ib->jkcb', hbar.Hooov, Y1_C) + tmp += contract('kjic,ib->jkcb', hbar.Hooov, Y1_C) + + #swapaxes + tmp += 2.0* contract('ajcb,ka->jkcb', hbar.Hvovv, Y1_C) + tmp -= contract('ajbc,ka->jkcb', hbar.Hvovv, Y1_C) + tmp += 2.0* contract('akbc,ja->jkcb', hbar.Hvovv, Y1_C) + tmp -= contract('akcb,ja->jkcb', hbar.Hvovv, Y1_C) + + tmp2 = contract('miae,me->ia', tmp, X1_A) + self.Bcon3 += contract('ia,ia->', tmp2, X1_B) + + # <0|L2(C)|[[Hbar(0),X1(A)],X1(B)]|0> + tmp = -1.0* contract('janc,nkba->jckb', hbar.Hovov, Y2_C) + tmp -= contract('kanb,njca->jckb', hbar.Hovov, Y2_C) + tmp -= contract('jacn,nkab->jckb', hbar.Hovvo, Y2_C) + tmp -= contract('kabn,njac->jckb', hbar.Hovvo, Y2_C) + + #swapaxes? + tmp += 0.5* contract('fabc,jkfa->jckb', hbar.Hvvvv, Y2_C) + tmp += 0.5* contract('facb,kjfa->jckb', hbar.Hvvvv, Y2_C) + + #swapaxes? + tmp += 0.5* contract('kjin,nibc->jckb', hbar.Hoooo, Y2_C) + tmp += 0.5* contract('jkin,nicb->jckb', hbar.Hoooo, Y2_C) + tmp2 = contract('iema,me->ia', tmp, X1_A) + self.Bcon3 += contract('ia,ia->', tmp2, X1_B) + + tmp = contract('ijab,ijdb->ad', t2, Y2_C) + tmp = contract('ld,ad->la', X1_B, tmp) + tmp = contract('la,klca->kc', tmp, L[o,o,v,v]) + self.Bcon3 -= contract('kc,kc->',tmp, X1_A) + + tmp = contract('ijab,jlba->il', t2, Y2_C) + tmp2 = contract('kc,kicd->id', X1_A, L[o,o,v,v]) + tmp2 = contract('id,ld->il', tmp2, X1_B) + self.Bcon3 -= contract('il,il->', tmp2, tmp) + + tmp = contract('ijab,jkba->ik', t2, Y2_C) + tmp2 = contract('ld,lidc->ic', X1_B, L[o,o,v,v]) + tmp2 = contract('ic,kc->ik', tmp2, X1_A) + self.Bcon3 -= contract('ik,ik->', tmp2, tmp) + + tmp = contract('ijab,ijcb->ac', t2, Y2_C) + tmp = contract('kc,ac->ka', X1_A, tmp) + tmp2 = contract('ld,lkda->ka', X1_B, L[o,o,v,v]) + self.Bcon3 -= contract('ka,ka->', tmp2, tmp) + + # <0|L2(C)[[Hbar(0),X2(A)],X2(B)]|0> + tmp = contract("klcd,ijcd->ijkl", X2_B, Y2_C) + tmp = contract("ijkl,ijab->klab", tmp, X2_A) + self.Bcon3 += 0.5* contract('klab,klab->', tmp, ERI[o,o,v,v]) + + tmp = contract("ijab,ikbd->jkad", X2_A, Y2_C) + tmp = contract("jkad,klcd->jlac", tmp, X2_B) + self.Bcon3 += contract('jlac,jlac->', tmp, ERI[o,o,v,v]) + + tmp = contract("klcd,ikdb->licb", X2_B, Y2_C) + tmp = contract("licb,ijab->ljca", tmp, X2_A) + self.Bcon3 += contract('ljca,ljac->', tmp, ERI[o,o,v,v]) + + tmp = contract("ijab,klab->ijkl", X2_A, Y2_C) + tmp = contract("ijkl,klcd->ijcd", tmp, X2_B) + self.Bcon3 += 0.5* contract('ijcd,ijcd->', tmp, ERI[o,o,v,v]) + + tmp = contract("ijab,ijac->bc", X2_A, L[o,o,v,v]) + tmp = contract("bc,klcd->klbd", tmp, X2_B) + self.Bcon3 -= contract("klbd,klbd->", tmp, Y2_C) + tmp = contract("ijab,ikab->jk", X2_A, L[o,o,v,v]) + tmp = contract("jk,klcd->jlcd", tmp, X2_B) + self.Bcon3 -= contract("jlcd,jlcd->", tmp, Y2_C) + tmp = contract("ikbc,klcd->ilbd", L[o,o,v,v], X2_B) + tmp = contract("ilbd,ijab->jlad", tmp, X2_A) + self.Bcon3 -= contract("jlad,jlad->", tmp, Y2_C) + tmp = contract("ijab,jlbc->ilac", X2_A, Y2_C) + tmp = contract("ilac,klcd->ikad", tmp, X2_B) + self.Bcon3 -= contract("ikad,ikad->", tmp, L[o,o,v,v]) + tmp = contract("klca,klcd->ad", L[o,o,v,v], X2_B) + tmp = contract("ad,ijdb->ijab", tmp, Y2_C) + self.Bcon3 -= contract("ijab,ijab->", tmp, X2_A) + tmp = contract("kicd,klcd->il", L[o,o,v,v], X2_B) + tmp = contract("ijab,il->ljab", X2_A, tmp) + self.Bcon3 -= contract("ljab,ljab->", tmp, Y2_C) + + tmp = contract("klcd,ikac->lida", X2_B, Y2_C) + tmp = contract("lida,jlbd->ijab", tmp, L[o,o,v,v]) + self.Bcon3 += 2.0* contract("ijab,ijab->", tmp, X2_A) + + # <0|L1(C)[[Hbar(0),X1(A)],X2(B)]]|0> + #swapaxes + tmp = 2.0 * contract("jkbc,kc->jb", X2_B, Y1_C) + tmp -= contract("jkcb,kc->jb", X2_B, Y1_C) + tmp = contract('ijab,jb->ia', L[o,o,v,v], tmp) + self.Bcon3 += contract("ia,ia->", tmp, X1_A) + + tmp = contract("jkbc,jkba->ca", X2_B, L[o,o,v,v]) + tmp = contract("ia,ca->ic", X1_A, tmp) + self.Bcon3 -= contract("ic,ic->", tmp, Y1_C) + + tmp = contract("jkbc,jibc->ki", X2_B, L[o,o,v,v]) + tmp = contract("ki,ia->ka", tmp, X1_A) + self.Bcon3 -= contract("ka,ka->", tmp, Y1_C) + + # <0|L2(C)[[Hbar(0),X1(A)],X2(B)]]|0> + tmp = contract("klcd,lkdb->cb", X2_B, Y2_C) + tmp = contract("jb,cb->jc", X1_A, tmp) + self.Bcon3 -= contract("jc,jc->", tmp, hbar.Hov) + + tmp = contract("klcd,ljdc->kj", X2_B, Y2_C) + tmp = contract("kj,jb->kb", tmp, X1_A) + self.Bcon3 -= contract("kb,kb->", tmp, hbar.Hov) + + tmp = contract('lkda,klcd->ac', Y2_C, X2_B) + tmp2 = contract('jb,ajcb->ac', X1_A, hbar.Hvovv) + self.Bcon3 += 2.0* contract('ac,ac->', tmp, tmp2) + + tmp = contract('lkda,klcd->ac', Y2_C, X2_B) + tmp2 = contract('jb,ajbc->ac', X1_A, hbar.Hvovv) + self.Bcon3 -= contract('ac,ac->', tmp, tmp2) + + tmp = contract('jb,ljda->lbda', X1_A, Y2_C) + + #swapaxes + tmp2 = 2.0* contract('klcd,akbc->ldab', X2_B, hbar.Hvovv) + tmp2 -= contract('klcd,akcb->ldab', X2_B, hbar.Hvovv) + self.Bcon3 += contract('lbda,ldab->', tmp, tmp2) + + tmp = contract('ia,fkba->fkbi', X1_A, hbar.Hvovv) + tmp = contract('fkbi,jifc->kjbc', tmp, Y2_C) + self.Bcon3 -= contract('jkbc,kjbc->', X2_B, tmp) + + tmp = contract('ia,fjac->fjic', X1_A, hbar.Hvovv) + tmp = contract('fjic,ikfb->jkbc', tmp, Y2_C) + self.Bcon3 -= contract('jkbc,jkbc->', X2_B, tmp) + + tmp = contract('ia,jkfa->jkfi', X1_A, Y2_C) + tmp2 = contract('jkbc,fibc->jkfi', X2_B, hbar.Hvovv) + self.Bcon3 -= contract('jkfi,jkfi->', tmp2, tmp) + + tmp = contract('jb,kjib->ki', X1_A, hbar.Hooov) + tmp2 = contract('klcd,ilcd->ki', X2_B, Y2_C) + self.Bcon3 -= 2.0* contract('ki,ki->', tmp, tmp2) + + tmp = contract('jb,jkib->ki', X1_A, hbar.Hooov) + tmp2 = contract('klcd,ilcd->ki', X2_B, Y2_C) + self.Bcon3 += contract('ki,ki->', tmp, tmp2) + + #swapaxes + tmp = 2.0* contract('jkic,klcd->jild', hbar.Hooov, X2_B) + tmp -= contract('kjic,klcd->jild', hbar.Hooov, X2_B) + tmp = contract('jild,jb->bild', tmp, X1_A) + self.Bcon3 -= contract('bild,ilbd->', tmp, Y2_C) + + tmp = contract('ia,jkna->jkni', X1_A, hbar.Hooov) + tmp2 = contract('jkbc,nibc->jkni', X2_B, Y2_C) + self.Bcon3 += contract('jkni,jkni->', tmp2, tmp) + + tmp = contract('ia,nkab->nkib', X1_A, Y2_C) + tmp = contract('jkbc,nkib->jnic', X2_B, tmp) + self.Bcon3 += contract('jnic,ijnc->', tmp, hbar.Hooov) + + tmp = contract('ia,nkba->nkbi', X1_A, Y2_C) + tmp = contract('jkbc,nkbi->jnci', X2_B, tmp) + self.Bcon3 += contract('jnci,jinc->', tmp, hbar.Hooov) + + # <0|L1(C)[[Hbar(0),X2(A)],X1(B)]]|0> + tmp = 2.0* contract("jkbc,kc->jb", X2_A, Y1_C) + tmp -= contract("jkcb,kc->jb", X2_A, Y1_C) + tmp = contract('ijab,jb->ia', L[o,o,v,v], tmp) + self.Bcon3 += contract("ia,ia->", tmp, X1_B) + + tmp = contract("jkbc,jkba->ca", X2_A, L[o,o,v,v]) + tmp = contract("ia,ca->ic", X1_B, tmp) + self.Bcon3 -= contract("ic,ic->", tmp, Y1_C) + + tmp = contract("jkbc,jibc->ki", X2_A, L[o,o,v,v]) + tmp = contract("ki,ia->ka", tmp, X1_B) + self.Bcon3 -= contract("ka,ka->", tmp, Y1_C) + + # <0|L1(C)[[Hbar(0),X2(A)],X1(B)]]|0> + tmp = contract("klcd,lkdb->cb", X2_A, Y2_C) + tmp = contract("jb,cb->jc", X1_B, tmp) + self.Bcon3 -= contract("jc,jc->", tmp, hbar.Hov) + + tmp = contract("klcd,ljdc->kj", X2_A, Y2_C) + tmp = contract("kj,jb->kb", tmp, X1_B) + self.Bcon3 -= contract("kb,kb->",tmp, hbar.Hov) + + tmp = contract('lkda,klcd->ac', Y2_C, X2_A) + tmp2 = contract('jb,ajcb->ac', X1_B, hbar.Hvovv) + self.Bcon3 += 2.0* contract('ac,ac->', tmp, tmp2) + + tmp = contract('lkda,klcd->ac', Y2_C, X2_A) + tmp2 = contract('jb,ajbc->ac', X1_B, hbar.Hvovv) + self.Bcon3 -= contract('ac,ac->', tmp, tmp2) + + tmp = contract('jb,ljda->lbda', X1_B, Y2_C) + + #swapaxes + tmp2 = 2.0* contract('klcd,akbc->ldab', X2_A, hbar.Hvovv) + tmp2 -= contract('klcd,akcb->ldab', X2_A, hbar.Hvovv) + self.Bcon3 += contract('lbda,ldab->', tmp, tmp2) + + tmp = contract('ia,fkba->fkbi', X1_B, hbar.Hvovv) + tmp = contract('fkbi,jifc->kjbc', tmp, Y2_C) + self.Bcon3 -= contract('jkbc,kjbc->', X2_A, tmp) + + tmp = contract('ia,fjac->fjic', X1_B, hbar.Hvovv) + tmp = contract('fjic,ikfb->jkbc', tmp, Y2_C) + self.Bcon3 -= contract('jkbc,jkbc->', X2_A, tmp) + + tmp = contract('ia,jkfa->jkfi', X1_B, Y2_C) + tmp2 = contract('jkbc,fibc->jkfi', X2_A, hbar.Hvovv) + self.Bcon3 -= contract('jkfi,jkfi->', tmp2, tmp) + + tmp = contract('jb,kjib->ki', X1_B, hbar.Hooov) + tmp2 = contract('klcd,ilcd->ki', X2_A, Y2_C) + self.Bcon3 -= 2.0*contract('ki,ki->', tmp, tmp2) + + tmp = contract('jb,jkib->ki', X1_B, hbar.Hooov) + tmp2 = contract('klcd,ilcd->ki', X2_A, Y2_C) + self.Bcon3 += contract('ki,ki->', tmp, tmp2) + + #swapaxes + tmp = 2.0* contract('jkic,klcd->jild', hbar.Hooov, X2_A) + tmp -= contract('kjic,klcd->jild', hbar.Hooov, X2_A) + tmp = contract('jild,jb->bild', tmp, X1_B) + self.Bcon3 -= contract('bild,ilbd->', tmp, Y2_C) + + tmp = contract('ia,jkna->jkni', X1_B, hbar.Hooov) + tmp2 = contract('jkbc,nibc->jkni', X2_A, Y2_C) + self.Bcon3 += contract('jkni,jkni->', tmp2, tmp) + + tmp = contract('ia,nkab->nkib', X1_B, Y2_C) + tmp = contract('jkbc,nkib->jnic', X2_A, tmp) + self.Bcon3 += contract('jnic,ijnc->', tmp, hbar.Hooov) + + tmp = contract('ia,nkba->nkbi', X1_B, Y2_C) + tmp = contract('jkbc,nkbi->jnci', X2_A, tmp) + self.Bcon3 += contract('jnci,jinc->', tmp, hbar.Hooov) + + self.hyper += self.Bcon1 + self.Bcon2 + self.Bcon3 + + return self.hyper + + def hyperpolar(self): + solver_start = time.time() + + ccpert_om1_X = self.ccpert_om1_X + ccpert_om2_X = self.ccpert_om2_X + ccpert_om_sum_X = self.ccpert_om_sum_X + + ccpert_om1_2nd_X = self.ccpert_om1_2nd_X + ccpert_om2_2nd_X = self.ccpert_om2_2nd_X + ccpert_om_sum_2nd_X = self.ccpert_om_sum_2nd_X + + ccpert_om1_Y = self.ccpert_om1_Y + ccpert_om2_Y = self.ccpert_om2_Y + ccpert_om_sum_Y = self.ccpert_om_sum_Y + + ccpert_om1_2nd_Y = self.ccpert_om1_2nd_Y + ccpert_om2_2nd_Y = self.ccpert_om2_2nd_Y + ccpert_om_sum_2nd_Y = self.ccpert_om_sum_2nd_Y + + hyper_AB_1st = np.zeros((3,3,3)) + hyper_AB_2nd = np.zeros((3,3,3)) + hyper_AB = np.zeros((3,3,3)) + + for a in range(0, 3): + pertkey_a = "MU_" + self.cart[a] + for b in range(0, 3): + pertkey_b = "MU_" + self.cart[b] + for c in range(0, 3): + pertkey_c = "MU_" + self.cart[c] + + hyper_AB_1st[a,b,c] = self.quadraticresp(pertkey_a, pertkey_b, pertkey_c, ccpert_om_sum_X[pertkey_a], ccpert_om1_X[pertkey_b], ccpert_om2_X[pertkey_c], ccpert_om_sum_Y[pertkey_a], ccpert_om1_Y[pertkey_b], ccpert_om2_Y[pertkey_c] ) + hyper_AB_2nd[a,b,c] = self.quadraticresp(pertkey_a, pertkey_b, pertkey_c, ccpert_om_sum_2nd_X[pertkey_a], ccpert_om1_2nd_X[pertkey_b], ccpert_om2_2nd_X[pertkey_c], ccpert_om_sum_2nd_Y[pertkey_a], ccpert_om1_2nd_Y[pertkey_b], ccpert_om2_2nd_Y[pertkey_c]) + hyper_AB[a,b,c] = (hyper_AB_1st[a,b,c] + hyper_AB_2nd[a,b,c] )/2 + + self.hyper_AB = hyper_AB + + print("\Beta_zxx = %10.12lf" %(hyper_AB[2,0,0])) + print("\Beta_xzx = %10.12lf" %(hyper_AB[0,2,0])) + print("\Beta_xxz = %10.12lf" %(hyper_AB[0,0,2])) + print("\Beta_zyy = %10.12lf" %(hyper_AB[2,1,1])) + print("\Beta_yzy = %10.12lf" %(hyper_AB[1,2,1])) + print("\Beta_yyz = %10.12lf" %(hyper_AB[1,1,2])) + print("\Beta_zzz = %10.12lf" %(hyper_AB[2,2,2])) + print("\n First Dipole Hyperpolarizability computed in %.3f seconds.\n" % (time.time() - solver_start)) + + def solve_right(self, pertbar, omega, e_conv=1e-12, r_conv=1e-12, maxiter=200, max_diis=7, start_diis=1): solver_start = time.time() Dia = self.Dia @@ -338,6 +1775,72 @@ def solve_right(self, pertbar, omega, e_conv=1e-13, r_conv=1e-13, maxiter=200, m if niter >= start_diis: self.X1, self.X2 = diis.extrapolate(self.X1, self.X2) + def solve_left(self, pertbar, omega, e_conv=1e-12, r_conv=1e-12, maxiter=200, max_diis=7, start_diis=1): + solver_start = time.time() + + Dia = self.Dia + Dijab = self.Dijab + + # initial guess + X1_guess = pertbar.Avo.T/(Dia + omega) + X2_guess = pertbar.Avvoo/(Dijab + omega) + #print("guess X1", X1_guess) + #print("guess X2", X2_guess) + #print("X1 used for inital Y1", self.X1) + #print("X2 used for initial Y2", self.X2) + + # initial guess + Y1 = 2.0 * X1_guess.copy() + Y2 = 4.0 * X2_guess.copy() + Y2 -= 2.0 * X2_guess.copy().swapaxes(2,3) + #print("initial Y1", Y1) + #print("inital Y2", Y2) + # need to understand this + pseudo = self.pseudoresponse(pertbar, Y1, Y2) + print(f"Iter {0:3d}: CC Pseudoresponse = {pseudo.real:.15f} dP = {pseudo.real:.5E}") + + diis = helper_diis(Y1, Y2, max_diis) + contract = self.ccwfn.contract + + self.Y1 = Y1 + self.Y2 = Y2 + + # uses updated X1 and X2 + self.im_Y1 = self.in_Y1(pertbar, self.X1, self.X2) + self.im_Y2 = self.in_Y2(pertbar, self.X1, self.X2) + print("Im_y1 density", np.sqrt(np.einsum('ia, ia ->', self.im_Y1, self.im_Y1))) + #print("im_Y1", self.im_Y1) + #print("im_Y2", self.im_Y2) + for niter in range(1, maxiter+1): + pseudo_last = pseudo + + Y1 = self.Y1 + Y2 = self.Y2 + + r1 = self.r_Y1(pertbar, omega) + r2 = self.r_Y2(pertbar, omega) + + self.Y1 += r1/(Dia + omega) + self.Y2 += r2/(Dijab + omega) + + rms = contract('ia,ia->', np.conj(r1/(Dia+omega)), r1/(Dia+omega)) + #print("rms for r1/energy density", rms) + rms += contract('ijab,ijab->', np.conj(r2/(Dijab+omega)), r2/(Dijab+omega)) + rms = np.sqrt(rms) + + # need to undertsand this + pseudo = self.pseudoresponse(pertbar, self.Y1, self.Y2) + pseudodiff = np.abs(pseudo - pseudo_last) + print(f"Iter {niter:3d}: CC Pseudoresponse = {pseudo.real:.15f} dP = {pseudodiff:.5E} rms = {rms.real:.5E}") + + if ((abs(pseudodiff) < e_conv) and abs(rms) < r_conv): + print("\nPerturbed wave function converged in %.3f seconds.\n" % (time.time() - solver_start)) + return self.Y1, self.Y2 , pseudo + + diis.add_error_vector(self.Y1, self.Y2) + if niter >= start_diis: + self.Y1, self.Y2 = diis.extrapolate(self.Y1, self.Y2) + def r_X1(self, pertbar, omega): contract = self.contract o = self.ccwfn.o @@ -391,14 +1894,320 @@ def r_X2(self, pertbar, omega): return r_X2 + def in_Y1(self, pertbar, X1, X2): + contract = self.contract + o = self.ccwfn.o + v = self.ccwfn.v + #X1 = self.X1 + #X2 = self.X2 + Y1 = self.Y1 + + Y2 = self.Y2 + l1 = self.cclambda.l1 + l2 = self.cclambda.l2 + cclambda = self.cclambda + t2 = self.ccwfn.t2 + hbar = self.hbar + L = self.H.L + + # Inhomogenous terms appearing in Y1 equations + #seems like these imhomogenous terms are computing at the beginning and not involve in the iteration itself + #may require moving to a sperate function + + # good + r_Y1 = 2.0 * pertbar.Aov.copy() + # good + r_Y1 -= contract('im,ma->ia', pertbar.Aoo, l1) + r_Y1 += contract('ie,ea->ia', l1, pertbar.Avv) + # + r_Y1 += contract('imfe,feam->ia', l2, pertbar.Avvvo) + + #can combine the next two to swapaxes type contraction + r_Y1 -= 0.5 * contract('ienm,mnea->ia', pertbar.Aovoo, l2) + r_Y1 -= 0.5 * contract('iemn,mnae->ia', pertbar.Aovoo, l2) + + # good + r_Y1 += 2.0 * contract('imae,me->ia', L[o,o,v,v], X1) + + # + tmp = -1.0 * contract('ma,ie->miae', hbar.Hov, l1) + tmp -= contract('ma,ie->miae', l1, hbar.Hov) + tmp -= 2.0 * contract('mina,ne->miae', hbar.Hooov, l1) + + #double check this one + tmp += contract('imna,ne->miae', hbar.Hooov, l1) + + #can combine the next two to swapaxes type contraction + tmp -= 2.0 * contract('imne,na->miae', hbar.Hooov, l1) + tmp += contract('mine,na->miae', hbar.Hooov, l1) + + #can combine the next two to swapaxes type contraction + tmp += 2.0 * contract('fmae,if->miae', hbar.Hvovv, l1) + tmp -= contract('fmea,if->miae', hbar.Hvovv, l1) + + #can combine the next two to swapaxes type contraction + tmp += 2.0 * contract('fiea,mf->miae', hbar.Hvovv, l1) + tmp -= contract('fiae,mf->miae', hbar.Hvovv, l1) + r_Y1 += contract('miae,me->ia', tmp, X1) + + # good + + #can combine the next two to swapaxes type contraction + tmp = 2.0 * contract('mnef,nf->me', X2, l1) + tmp -= contract('mnfe,nf->me', X2, l1) + r_Y1 += contract('imae,me->ia', L[o,o,v,v], tmp) + #print("Goo denisty", np.sqrt(np.einsum('ij, ij ->', cclambda.build_Goo(X2, L[o,o,v,v]), cclambda.build_Goo(X2, L[o,o,v,v])))) + #print("l1 density", np.sqrt(np.einsum('ia, ia ->', l1, l1))) + r_Y1 -= contract('ni,na->ia', cclambda.build_Goo(X2, L[o,o,v,v]), l1) + r_Y1 += contract('ie,ea->ia', l1, cclambda.build_Gvv(L[o,o,v,v], X2)) + + # good + + # can reorganize thesenext four to two swapaxes type contraction + tmp = -1.0 * contract('nief,mfna->iema', l2, hbar.Hovov) + tmp -= contract('ifne,nmaf->iema', hbar.Hovov, l2) + tmp -= contract('inef,mfan->iema', l2, hbar.Hovvo) + tmp -= contract('ifen,nmfa->iema', hbar.Hovvo, l2) + + #can combine the next two to swapaxes type contraction + tmp += 0.5 * contract('imfg,fgae->iema', l2, hbar.Hvvvv) + tmp += 0.5 * contract('imgf,fgea->iema', l2, hbar.Hvvvv) + + #can combine the next two to swapaxes type contraction + tmp += 0.5 * contract('imno,onea->iema', hbar.Hoooo, l2) + tmp += 0.5 * contract('mino,noea->iema', hbar.Hoooo, l2) + r_Y1 += contract('iema,me->ia', tmp, X1) + + #contains regular Gvv as well as Goo, think about just calling it from cclambda instead of generating it + tmp = contract('nb,fb->nf', X1, cclambda.build_Gvv(l2, t2)) + r_Y1 += contract('inaf,nf->ia', L[o,o,v,v], tmp) + tmp = contract('me,fa->mefa', X1, cclambda.build_Gvv(l2, t2)) + r_Y1 += contract('mief,mefa->ia', L[o,o,v,v], tmp) + tmp = contract('me,ni->meni', X1, cclambda.build_Goo(t2, l2)) + r_Y1 -= contract('meni,mnea->ia', tmp, L[o,o,v,v]) + tmp = contract('jf,nj->fn', X1, cclambda.build_Goo(t2, l2)) + r_Y1 -= contract('inaf,fn->ia', L[o,o,v,v], tmp) + + # + r_Y1 -= contract('mi,ma->ia', cclambda.build_Goo(X2, l2), hbar.Hov) + r_Y1 += contract('ie,ea->ia', hbar.Hov, cclambda.build_Gvv(l2, X2)) + tmp = contract('imfg,mnef->igne', l2, X2) + r_Y1 -= contract('igne,gnea->ia', tmp, hbar.Hvovv) + tmp = contract('mifg,mnef->igne', l2, X2) + r_Y1 -= contract('igne,gnae->ia', tmp, hbar.Hvovv) + tmp = contract('mnga,mnef->gaef', l2, X2) + r_Y1 -= contract('gief,gaef->ia', hbar.Hvovv, tmp) + + #can combine the next two to swapaxes type contraction + tmp = 2.0 * contract('gmae,mnef->ganf', hbar.Hvovv, X2) + tmp -= contract('gmea,mnef->ganf', hbar.Hvovv, X2) + r_Y1 += contract('nifg,ganf->ia', l2, tmp) + + #can combine the next two to swapaxes type contraction + r_Y1 -= 2.0 * contract('giea,ge->ia', hbar.Hvovv, cclambda.build_Gvv(X2, l2)) + r_Y1 += contract('giae,ge->ia', hbar.Hvovv, cclambda.build_Gvv(X2, l2)) + tmp = contract('oief,mnef->oimn', l2, X2) + r_Y1 += contract('oimn,mnoa->ia', tmp, hbar.Hooov) + tmp = contract('mofa,mnef->oane', l2, X2) + r_Y1 += contract('inoe,oane->ia', hbar.Hooov, tmp) + tmp = contract('onea,mnef->oamf', l2, X2) + r_Y1 += contract('miof,oamf->ia', hbar.Hooov, tmp) + + #can combine the next two to swapaxes type contraction + r_Y1 -= 2.0 * contract('mioa,mo->ia', hbar.Hooov, cclambda.build_Goo(X2, l2)) + r_Y1 += contract('imoa,mo->ia', hbar.Hooov, cclambda.build_Goo(X2, l2)) + + #can combine the next two to swapaxes type contraction + tmp = -2.0 * contract('imoe,mnef->ionf', hbar.Hooov, X2) + tmp += contract('mioe,mnef->ionf', hbar.Hooov, X2) + r_Y1 += contract('ionf,nofa->ia', tmp, l2) + + return r_Y1 + + def r_Y1(self, pertbar, omega): + contract = self.contract + o = self.ccwfn.o + v = self.ccwfn.v + Y1 = self.Y1 + Y2 = self.Y2 + l2 = self.cclambda.l2 + cclambda = self.cclambda + t2 = self.ccwfn.t2 + hbar = self.hbar + L = self.H.L + + #imhomogenous terms + r_Y1 = self.im_Y1.copy() + #homogenous terms appearing in Y1 equations + r_Y1 += omega * Y1 + r_Y1 += contract('ie,ea->ia', Y1, hbar.Hvv) + r_Y1 -= contract('im,ma->ia', hbar.Hoo, Y1) + r_Y1 += 2.0 * contract('ieam,me->ia', hbar.Hovvo, Y1) + r_Y1 -= contract('iema,me->ia', hbar.Hovov, Y1) + r_Y1 += contract('imef,efam->ia', Y2, hbar.Hvvvo) + r_Y1 -= contract('iemn,mnae->ia', hbar.Hovoo, Y2) + + #can combine the next two to swapaxes type contraction + r_Y1 -= 2.0 * contract('eifa,ef->ia', hbar.Hvovv, cclambda.build_Gvv(t2, Y2)) + r_Y1 += contract('eiaf,ef->ia', hbar.Hvovv, cclambda.build_Gvv(t2, Y2)) + + #can combine the next two to swapaxes type contraction + r_Y1 -= 2.0 * contract('mina,mn->ia', hbar.Hooov, cclambda.build_Goo(t2, Y2)) + r_Y1 += contract('imna,mn->ia', hbar.Hooov, cclambda.build_Goo(t2, Y2)) + + return r_Y1 + + def in_Y2(self, pertbar, X1, X2): + contract = self.contract + o = self.ccwfn.o + v = self.ccwfn.v + #X1 = self.X1 + #X2 = self.X2 + Y1 = self.Y1 + Y2 = self.Y2 + l1 = self.cclambda.l1 + l2 = self.cclambda.l2 + cclambda = self.cclambda + t2 = self.ccwfn.t2 + hbar = self.hbar + L = self.H.L + ERI = self.H.ERI + + # Inhomogenous terms appearing in Y2 equations + # good + + #next two turn to swapaxes contraction + r_Y2 = 2.0 * contract('ia,jb->ijab', l1, pertbar.Aov.copy()) + r_Y2 -= contract('ja,ib->ijab', l1, pertbar.Aov) + + # good + r_Y2 += contract('ijeb,ea->ijab', l2, pertbar.Avv) + r_Y2 -= contract('im,mjab->ijab', pertbar.Aoo, l2) + + # good + tmp = contract('me,ja->meja', X1, l1) + r_Y2 -= contract('mieb,meja->ijab', L[o,o,v,v], tmp) + tmp = contract('me,mb->eb', X1, l1) + r_Y2 -= contract('ijae,eb->ijab', L[o,o,v,v], tmp) + tmp = contract('me,ie->mi', X1, l1) + r_Y2 -= contract('mi,jmba->ijab', tmp, L[o,o,v,v]) + tmp = 2.0 *contract('me,jb->mejb', X1, l1) + r_Y2 += contract('imae,mejb->ijab', L[o,o,v,v], tmp) + + # + tmp = contract('me,ma->ea', X1, hbar.Hov) + r_Y2 -= contract('ijeb,ea->ijab', l2, tmp) + tmp = contract('me,ie->mi', X1, hbar.Hov) + r_Y2 -= contract('mi,jmba->ijab', tmp, l2) + tmp = contract('me,ijef->mijf', X1, l2) + r_Y2 -= contract('mijf,fmba->ijab', tmp, hbar.Hvovv) + tmp = contract('me,imbf->eibf', X1, l2) + r_Y2 -= contract('eibf,fjea->ijab', tmp, hbar.Hvovv) + tmp = contract('me,jmfa->ejfa', X1, l2) + r_Y2 -= contract('fibe,ejfa->ijab', hbar.Hvovv, tmp) + + #swapaxes contraction + tmp = 2.0 * contract('me,fmae->fa', X1, hbar.Hvovv) + tmp -= contract('me,fmea->fa', X1, hbar.Hvovv) + r_Y2 += contract('ijfb,fa->ijab', l2, tmp) + + #swapaxes contraction + tmp = 2.0 * contract('me,fiea->mfia', X1, hbar.Hvovv) + tmp -= contract('me,fiae->mfia', X1, hbar.Hvovv) + r_Y2 += contract('mfia,jmbf->ijab', tmp, l2) + tmp = contract('me,jmna->ejna', X1, hbar.Hooov) + r_Y2 += contract('ineb,ejna->ijab', l2, tmp) + + tmp = contract('me,mjna->ejna', X1, hbar.Hooov) + r_Y2 += contract('nieb,ejna->ijab', l2, tmp) + tmp = contract('me,nmba->enba', X1, l2) + r_Y2 += contract('jine,enba->ijab', hbar.Hooov, tmp) + + #swapaxes + tmp = 2.0 * contract('me,mina->eina', X1, hbar.Hooov) + tmp -= contract('me,imna->eina', X1, hbar.Hooov) + r_Y2 -= contract('eina,njeb->ijab', tmp, l2) + + #swapaxes + tmp = 2.0 * contract('me,imne->in', X1, hbar.Hooov) + tmp -= contract('me,mine->in', X1, hbar.Hooov) + r_Y2 -= contract('in,jnba->ijab', tmp, l2) + + # + tmp = 0.5 * contract('ijef,mnef->ijmn', l2, X2) + r_Y2 += contract('ijmn,mnab->ijab', tmp, ERI[o,o,v,v]) + tmp = 0.5 * contract('ijfe,mnef->ijmn', ERI[o,o,v,v], X2) + r_Y2 += contract('ijmn,mnba->ijab', tmp, l2) + tmp = contract('mifb,mnef->ibne', l2, X2) + r_Y2 += contract('ibne,jnae->ijab', tmp, ERI[o,o,v,v]) + tmp = contract('imfb,mnef->ibne', l2, X2) + r_Y2 += contract('ibne,njae->ijab', tmp, ERI[o,o,v,v]) + tmp = contract('mjfb,mnef->jbne', l2, X2) + r_Y2 -= contract('jbne,inae->ijab', tmp, L[o,o,v,v]) + + #temp intermediate? + r_Y2 -= contract('in,jnba->ijab', cclambda.build_Goo(L[o,o,v,v], X2), l2) + r_Y2 += contract('ijfb,af->ijab', l2, cclambda.build_Gvv(X2, L[o,o,v,v])) + r_Y2 += contract('ijae,be->ijab', L[o,o,v,v], cclambda.build_Gvv(X2, l2)) + r_Y2 -= contract('imab,jm->ijab', L[o,o,v,v], cclambda.build_Goo(l2, X2)) + tmp = contract('nifb,mnef->ibme', l2, X2) + r_Y2 -= contract('ibme,mjea->ijab', tmp, L[o,o,v,v]) + tmp = 2.0 * contract('njfb,mnef->jbme', l2, X2) + r_Y2 += contract('imae,jbme->ijab', L[o,o,v,v], tmp) + +# r_Y2 = r_Y2 + r_Y2.swapaxes(0,1).swapaxes(2,3) + + return r_Y2 + + def r_Y2(self, pertbar, omega): + contract = self.contract + o = self.ccwfn.o + v = self.ccwfn.v + Y1 = self.Y1 + Y2 = self.Y2 + l1 = self.cclambda.l1 + l2 = self.cclambda.l2 + cclambda = self.cclambda + t2 = self.ccwfn.t2 + hbar = self.hbar + L = self.H.L + ERI = self.H.ERI + + #inhomogenous terms + r_Y2 = self.im_Y2.copy() + + # Homogenous terms now! + # a factor of 0.5 because of the relation/comment just above + # and due to the fact that Y2_ijab = Y2_jiba + r_Y2 += 0.5 * omega * self.Y2.copy() + r_Y2 += 2.0 * contract('ia,jb->ijab', Y1, hbar.Hov) + r_Y2 -= contract('ja,ib->ijab', Y1, hbar.Hov) + r_Y2 += contract('ijeb,ea->ijab', Y2, hbar.Hvv) + r_Y2 -= contract('im,mjab->ijab', hbar.Hoo, Y2) + r_Y2 += 0.5 * contract('ijmn,mnab->ijab', hbar.Hoooo, Y2) + r_Y2 += 0.5 * contract('ijef,efab->ijab', Y2, hbar.Hvvvv) + r_Y2 += 2.0 * contract('ie,ejab->ijab', Y1, hbar.Hvovv) + r_Y2 -= contract('ie,ejba->ijab', Y1, hbar.Hvovv) + r_Y2 -= 2.0 * contract('mb,jima->ijab', Y1, hbar.Hooov) + r_Y2 += contract('mb,ijma->ijab', Y1, hbar.Hooov) + r_Y2 += 2.0 * contract('ieam,mjeb->ijab', hbar.Hovvo, Y2) + r_Y2 -= contract('iema,mjeb->ijab', hbar.Hovov, Y2) + r_Y2 -= contract('mibe,jema->ijab', Y2, hbar.Hovov) + r_Y2 -= contract('mieb,jeam->ijab', Y2, hbar.Hovvo) + r_Y2 += contract('ijeb,ae->ijab', L[o,o,v,v], cclambda.build_Gvv(t2, Y2)) + r_Y2 -= contract('mi,mjab->ijab', cclambda.build_Goo(t2, Y2), L[o,o,v,v]) + + r_Y2 = r_Y2 + r_Y2.swapaxes(0,1).swapaxes(2,3) + + return r_Y2 + def pseudoresponse(self, pertbar, X1, X2): contract = self.ccwfn.contract polar1 = 2.0 * contract('ai,ia->', np.conj(pertbar.Avo), X1) polar2 = 2.0 * contract('ijab,ijab->', np.conj(pertbar.Avvoo), (2.0*X2 - X2.swapaxes(2,3))) - return -2.0*(polar1 + polar2) - - + return -2.0*(polar1 + polar2) + class pertbar(object): def __init__(self, pert, ccwfn): o = ccwfn.o diff --git a/pycc/ccwfn.py b/pycc/ccwfn.py index bce9abd..bbf2423 100644 --- a/pycc/ccwfn.py +++ b/pycc/ccwfn.py @@ -10,11 +10,11 @@ import time import numpy as np import torch -from .utils import helper_diis, cc_contract -from .hamiltonian import Hamiltonian -from .local import Local -from .cctriples import t_tjl, t3c_ijk, t3d_ijk, t3c_abc, t3d_abc -from .lccwfn import lccwfn +from utils import helper_diis, cc_contract +from hamiltonian import Hamiltonian +from local import Local +from cctriples import t_tjl, t3c_ijk, t3d_ijk, t3c_abc, t3d_abc +from lccwfn import lccwfn class ccwfn(object): """ diff --git a/pycc/test_035_quadresp.py b/pycc/test_035_quadresp.py new file mode 100644 index 0000000..fa92af9 --- /dev/null +++ b/pycc/test_035_quadresp.py @@ -0,0 +1,58 @@ +""" +Test CCSD linear response functions. +""" + +# Import package, test suite, and other packages as needed +import psi4 + +from ccwfn import ccwfn +from cchbar import cchbar +from cclambda import cclambda +from ccdensity import ccdensity +from ccresponse import ccresponse + +geom = """ +O +H 1 1.8084679 +H 1 1.8084679 2 104.5 +units bohr +symmetry c1 +no_reorient +""" + +hf = """ +F 0.0000000 0.0000000 -0.087290008493927 +H 0.0000000 0.0000000 1.645494724632280 +units bohr +no_reorient +symmetry c1 +""" + +psi4.set_memory('2 GiB') +psi4.core.set_output_file('output.dat', False) +psi4.set_options({'basis': 'aug-cc-pvdz', + 'scf_type': 'pk', + 'e_convergence': 1e-12, + 'd_convergence': 1e-12, + 'r_convergence': 1e-12 +}) +mol = psi4.geometry(hf) +rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + +e_conv = 1e-12 +r_conv = 1e-12 + +cc = ccwfn(rhf_wfn) +ecc = cc.solve_cc(e_conv, r_conv) +hbar = cchbar(cc) +cclambda = cclambda(cc, hbar) +lecc = cclambda.solve_lambda(e_conv, r_conv) +density = ccdensity(cc, cclambda) + +resp = ccresponse(density) + +omega1 = 0.0656 +omega2 = 0.0656 + +resp.pert_quadresp(omega1, omega2) +resp.hyperpolar() diff --git a/pycc/tests/test_035_quadresp.py b/pycc/tests/test_035_quadresp.py new file mode 100644 index 0000000..9e49b21 --- /dev/null +++ b/pycc/tests/test_035_quadresp.py @@ -0,0 +1,51 @@ +""" +Test CCSD linear response functions. +""" + +# Import package, test suite, and other packages as needed +import psi4 + +from ccwfn import ccwfn +from cchbar import cchbar +from cclambda import cclambda +from ccdensity import ccdensity + +geom = psi4.geometry(""" +O +H 1 1.8084679 +H 1 1.8084679 2 104.5 +units bohr +symmetry c1 +no_reorient +""") + +psi4.set_memory('2 GiB') +psi4.core.set_output_file('output.dat', False) +psi4.set_options({'basis': 'STO-3G', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-12, + 'd_convergence': 1e-12, + 'r_convergence': 1e-12 +}) +mol = psi4.geometry(geom) +rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + +e_conv = 1e-12 +r_conv = 1e-12 + +cc = pycc.ccwfn(rhf_wfn) +ecc = cc.solve_cc(e_conv, r_conv) +hbar = pycc.cchbar(cc) +cclambda = pycc.cclambda(cc, hbar) +lecc = cclambda.solve_lambda(e_conv, r_conv) +density = pycc.ccdensity(cc, cclambda) + +resp = pycc.ccresponse(density) + +omega = 0.0656 +omega = 0.14238 + +resp.pert_quadresp(omega1, omega2) +resp.hyperpolar() From c5931b5ceed8d0201e0fcf52e8f512e365258677 Mon Sep 17 00:00:00 2001 From: Jose Marc Madriaga Date: Wed, 17 Jan 2024 10:44:59 -0500 Subject: [PATCH 02/21] draft of ccresponse simualtion code --- pycc/ccdensity.py | 2 +- pycc/cclambda.py | 4 +- pycc/ccresponse.py | 45 ++++++++++++++------- pycc/ccwfn.py | 10 ++--- pycc/test_036_localfilter_quadresp.py | 58 +++++++++++++++++++++++++++ 5 files changed, 97 insertions(+), 22 deletions(-) create mode 100644 pycc/test_036_localfilter_quadresp.py diff --git a/pycc/ccdensity.py b/pycc/ccdensity.py index b5cb8b1..6665070 100644 --- a/pycc/ccdensity.py +++ b/pycc/ccdensity.py @@ -8,7 +8,7 @@ import time import numpy as np import torch -from cctriples import t3c_ijk, t3c_abc, l3_ijk, l3_abc, t3c_bc, l3_bc +from .cctriples import t3c_ijk, t3c_abc, l3_ijk, l3_abc, t3c_bc, l3_bc class ccdensity(object): """ diff --git a/pycc/cclambda.py b/pycc/cclambda.py index a15d70d..aad49ec 100644 --- a/pycc/cclambda.py +++ b/pycc/cclambda.py @@ -9,9 +9,9 @@ import numpy as np import time from opt_einsum import contract -from utils import helper_diis +from .utils import helper_diis import torch -from cctriples import t3c_ijk, l3_ijk, l3_ijk_alt +from .cctriples import t3c_ijk, l3_ijk, l3_ijk_alt class cclambda(object): diff --git a/pycc/ccresponse.py b/pycc/ccresponse.py index c1bea34..8c42728 100644 --- a/pycc/ccresponse.py +++ b/pycc/ccresponse.py @@ -7,7 +7,7 @@ import numpy as np import time -from utils import helper_diis +from .utils import helper_diis class ccresponse(object): """ @@ -1756,12 +1756,21 @@ def solve_right(self, pertbar, omega, e_conv=1e-12, r_conv=1e-12, maxiter=200, m r1 = self.r_X1(pertbar, omega) r2 = self.r_X2(pertbar, omega) - self.X1 += r1/(Dia + omega) - self.X2 += r2/(Dijab + omega) + if self.ccwfn.local is not None: + inc1, inc2 = self.ccwfn.Local.filter_amps(r1, r2) + self.X1 += inc1 + self.X2 += inc2 - rms = contract('ia,ia->', np.conj(r1/(Dia+omega)), r1/(Dia+omega)) - rms += contract('ijab,ijab->', np.conj(r2/(Dijab+omega)), r2/(Dijab+omega)) - rms = np.sqrt(rms) + rms = contract('ia,ia->', np.conj(inc1/(Dia+omega)), inc1/(Dia+omega)) + rms += contract('ijab,ijab->', np.conj(inc2/(Dijab+omega)), inc2/(Dijab+omega)) + rms = np.sqrt(rms) + else: + self.X1 += r1/(Dia + omega) + self.X2 += r2/(Dijab + omega) + + rms = contract('ia,ia->', np.conj(r1/(Dia+omega)), r1/(Dia+omega)) + rms += contract('ijab,ijab->', np.conj(r2/(Dijab+omega)), r2/(Dijab+omega)) + rms = np.sqrt(rms) pseudo = self.pseudoresponse(pertbar, self.X1, self.X2) pseudodiff = np.abs(pseudo - pseudo_last) @@ -1820,14 +1829,22 @@ def solve_left(self, pertbar, omega, e_conv=1e-12, r_conv=1e-12, maxiter=200, ma r1 = self.r_Y1(pertbar, omega) r2 = self.r_Y2(pertbar, omega) - self.Y1 += r1/(Dia + omega) - self.Y2 += r2/(Dijab + omega) - - rms = contract('ia,ia->', np.conj(r1/(Dia+omega)), r1/(Dia+omega)) - #print("rms for r1/energy density", rms) - rms += contract('ijab,ijab->', np.conj(r2/(Dijab+omega)), r2/(Dijab+omega)) - rms = np.sqrt(rms) - + if self.ccwfn.local is not None: + inc1, inc2 = self.ccwfn.Local.filter_amps(r1, r2) + self.Y1 += inc1 + self.Y2 += inc2 + + rms = contract('ia,ia->', np.conj(inc1/(Dia+omega)), inc1/(Dia+omega)) + rms += contract('ijab,ijab->', np.conj(inc2/(Dijab+omega)), inc2/(Dijab+omega)) + rms = np.sqrt(rms) + else: + self.Y1 += r1/(Dia + omega) + self.Y2 += r2/(Dijab + omega) + + rms = contract('ia,ia->', np.conj(r1/(Dia+omega)), r1/(Dia+omega)) + rms += contract('ijab,ijab->', np.conj(r2/(Dijab+omega)), r2/(Dijab+omega)) + rms = np.sqrt(rms) + # need to undertsand this pseudo = self.pseudoresponse(pertbar, self.Y1, self.Y2) pseudodiff = np.abs(pseudo - pseudo_last) diff --git a/pycc/ccwfn.py b/pycc/ccwfn.py index bbf2423..bce9abd 100644 --- a/pycc/ccwfn.py +++ b/pycc/ccwfn.py @@ -10,11 +10,11 @@ import time import numpy as np import torch -from utils import helper_diis, cc_contract -from hamiltonian import Hamiltonian -from local import Local -from cctriples import t_tjl, t3c_ijk, t3d_ijk, t3c_abc, t3d_abc -from lccwfn import lccwfn +from .utils import helper_diis, cc_contract +from .hamiltonian import Hamiltonian +from .local import Local +from .cctriples import t_tjl, t3c_ijk, t3d_ijk, t3c_abc, t3d_abc +from .lccwfn import lccwfn class ccwfn(object): """ diff --git a/pycc/test_036_localfilter_quadresp.py b/pycc/test_036_localfilter_quadresp.py new file mode 100644 index 0000000..48f4e59 --- /dev/null +++ b/pycc/test_036_localfilter_quadresp.py @@ -0,0 +1,58 @@ +""" +Test CCSD linear response functions. +""" + +# Import package, test suite, and other packages as needed +import psi4 +import pycc +#from ccwfn import ccwfn +#from cchbar import cchbar +#from cclambda import cclambda +#from ccdensity import ccdensity +#from ccresponse import ccresponse + +geom = """ +O +H 1 1.8084679 +H 1 1.8084679 2 104.5 +units bohr +symmetry c1 +no_reorient +""" + +hf = """ +F 0.0000000 0.0000000 -0.087290008493927 +H 0.0000000 0.0000000 1.645494724632280 +units bohr +no_reorient +symmetry c1 +""" + +psi4.set_memory('2 GiB') +psi4.core.set_output_file('output.dat', False) +psi4.set_options({'basis': 'aug-cc-pvdz', + 'scf_type': 'pk', + 'e_convergence': 1e-12, + 'd_convergence': 1e-12, + 'r_convergence': 1e-12 +}) +mol = psi4.geometry(hf) +rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + +e_conv = 1e-12 +r_conv = 1e-12 + +cc = pycc.ccwfn(rhf_wfn, model='CCSD',local='PNO', local_cutoff=1e-05,filter=True) +ecc = cc.solve_cc(e_conv, r_conv) +hbar = pycc.cchbar(cc) +cclambda = pycc.cclambda(cc, hbar) +lecc = cclambda.solve_lambda(e_conv, r_conv) +density = pycc.ccdensity(cc, cclambda) + +resp = pycc.ccresponse(density) + +omega1 = 0.0656 +omega2 = 0.0656 + +resp.pert_quadresp(omega1, omega2) +resp.hyperpolar() From f06543ee2c4c9493bc7f828e76befcaee1a9e1ed Mon Sep 17 00:00:00 2001 From: Jose Marc Madriaga Date: Mon, 8 Apr 2024 10:35:04 -0400 Subject: [PATCH 03/21] Added CPNO++ to local --- pycc/ccwfn.py | 2 +- pycc/local.py | 77 ++++++++++++++++++++++++++++--- pycc/tests/test_035_cpnoppcc.py | 80 +++++++++++++++++++++++++++++++++ 3 files changed, 151 insertions(+), 8 deletions(-) create mode 100644 pycc/tests/test_035_cpnoppcc.py diff --git a/pycc/ccwfn.py b/pycc/ccwfn.py index bce9abd..e308ae9 100644 --- a/pycc/ccwfn.py +++ b/pycc/ccwfn.py @@ -87,7 +87,7 @@ def __init__(self, scf_wfn, **kwargs): self.make_t3_density = kwargs.pop('make_t3_density', False) - valid_local_models = [None, 'PNO', 'PAO','PNO++'] + valid_local_models = [None, 'PNO', 'PAO','CPNO++','PNO++'] local = kwargs.pop('local', None) # TODO: case-protect this kwarg if local not in valid_local_models: diff --git a/pycc/local.py b/pycc/local.py index 64f735e..9e01847 100644 --- a/pycc/local.py +++ b/pycc/local.py @@ -49,6 +49,7 @@ class Local(object): _build_PAO(): build PAO orbital rotation tensors _build_PNO(): build PNO orbital rotation tensors _build_PNOpp(): build PNO++ orbital rotation tensors + _build_cPNOpp(): build cPNO++ orbital rotation tensors trans_integrals(): transform Fock matrix and ERI from the MO basis to a local basis Notes @@ -86,6 +87,8 @@ def _build(self): self._build_PAO() elif self.local.upper() in ["PNO++"]: self._build_PNOpp() + elif self.local.upper() in ["CPNO++"]: + self._build_cPNOpp() else: raise Exception("Not a valid local type!") @@ -326,14 +329,14 @@ def _build_PNO(self): # MP2 loop (optional) if self.it2_opt: self._MP2_loop(t2,self.H.F,self.H.ERI,self.H.L,Dijab) - + print("Computing PNOs. Canonical VMO dim: %d" % (self.nv)) #Constructing the PNO density D = self._pairdensity(t2) - + # Now obtain the Q and L - Q, L, eps, dim = self.QL_tensors(v,self.local,t2,D) + Q, L, eps, dim = self.QL_tensors(v,t2,D,local ='PNO') self.Q = Q # transform between canonical VMO and local spaces self.L = L # transform between local and semicanonical local spaces @@ -385,7 +388,7 @@ def _build_PNOpp(self): D = self._pert_pairdensity(t2) # Now obtain Q and L - Q, L, eps, dim = self.QL_tensors(v,self.local,t2,D) + Q, L, eps, dim = self.QL_tensors(v,t2,D,local ='PNO++') self.Q = Q # transform between canonical VMO and local spaces self.L = L # transform between local and semicanonical local spaces @@ -401,6 +404,66 @@ def _build_PNOpp(self): self.Q[ji] = self.Q[ij] self.L[ji] = self.L[ij] + def _build_cPNOpp(self): + """ + Perform MP2 loop in non-canonical MO basis, then construct pair density based on t2 amplitudes + then build MP2-level PNO + + Attributes + ---------- + Q: transform between canonical VMO and PNO++ spaces + L: transform between LPNO and semicanonical PNO++ spaces + dim: dimension of cPNO++ space + eps: semicananonical cPNO++ energies + + Notes + ----- + Equations from D'Cunha & Crawford 2021 [10.1021/acs.jctc.0c01086] + """ + v = slice(self.no, self.no+self.nv) + + self._build_PNO() + Q_PNO = self.Q + + self._build_PNOpp() + Q_PNOpp = self.Q + + self.Q = [] # truncated PNO list + self.dim = np.zeros((self.no*self.no), dtype=int) # dimension of local space for each pair + self.L = [] # semicanonical PNO list + self.eps = [] # approximated virtual orbital energies + T2_local = 0 + for ij in range(self.no*self.no): + i = ij // self.no + j = ij % self.no + + Q_comb = np.hstack((Q_PNO[ij], Q_PNOpp[ij])) + Q_ortho, trash = np.linalg.qr(Q_comb) + self.Q.append(Q_ortho) + # Compute semicanonical virtual space + F = Q_ortho.T @ self.H.F[v,v] @ Q_ortho # Fock matrix in local basis + eval, evec = np.linalg.eigh(F) + self.eps.append(eval) + self.L.append(evec) + self.dim[ij] = Q_ortho.shape[1] + T2_local += self.dim[ij] * self.dim[ij] + print(self.local + " dimension of pair %d = %d" % (ij, self.dim[ij])) + + print("Average " + self.local + " dimension: %2.3f" % (np.average(self.dim))) + print("T2 " + self.local + ": %d" % (T2_local)) + T2_full = (self.no*self.no)*(self.nv*self.nv) + print("T2 full: %d" % (T2_full)) + print("T2 Ratio: %3.12f" % (T2_local/T2_full)) + + #temporary way to generate make sure the phase factor of Q_ij and L_ij matches with Q_ji and L_ji + for i in range(self.no): + for j in range(0,i): + ij = i*self.no + j + ji = j*self.no + i + + self.Q[ji] = self.Q[ij] + self.L[ji] = self.L[ij] + def _pert_pairdensity(self,t2): ''' Constructing the approximated perturbed pair density @@ -483,7 +546,7 @@ def _pairdensity(self, t_ijab): D[ij] *= 0.5 return D - def QL_tensors(self,v,local,t2,D): + def QL_tensors(self,v,t2,D,local): # Create list for Q, L and eps Q_full = np.zeros_like(t2.copy().reshape((self.no*self.no,self.nv,self.nv))) Q = [] # truncated PNO list @@ -496,7 +559,7 @@ def QL_tensors(self,v,local,t2,D): for ij in range(self.no*self.no): i = ij // self.no j = ij % self.no - + # Compute local and truncate occ[ij], Q_full[ij] = np.linalg.eigh(D[ij]) if (occ[ij] < 0).any(): # Check for negative occupation numbers @@ -505,7 +568,7 @@ def QL_tensors(self,v,local,t2,D): Using absolute values - please check if your input is correct.".format(neg)) dim[ij] = (np.abs(occ[ij]) > self.cutoff).sum() Q.append(Q_full[ij, :, (self.nv-dim[ij]):]) - + # Compute semicanonical virtual space F = Q[ij].T @ self.H.F[v,v] @ Q[ij] # Fock matrix in local basis eval, evec = np.linalg.eigh(F) diff --git a/pycc/tests/test_035_cpnoppcc.py b/pycc/tests/test_035_cpnoppcc.py new file mode 100644 index 0000000..a265cb7 --- /dev/null +++ b/pycc/tests/test_035_cpnoppcc.py @@ -0,0 +1,80 @@ +""" +Test basic CPNO++-CCSD energy +""" + +# Import package, test suite, and other packages as needed +import psi4 +import pycc +import pytest +from ..data.molecules import * + + +def test_cpnopp_ccsd(): + """H2O CPNO++-CCSD Test""" + # Psi4 Setup + psi4.set_memory('2 GB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-13, + 'd_convergence': 1e-13, + 'r_convergence': 1e-13, + 'diis': 8}) + mol = psi4.geometry(moldict["H2O"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + maxiter = 75 + e_conv = 1e-12 + r_conv = 1e-12 + max_diis = 8 + + ccsd = pycc.ccwfn(rhf_wfn, local='CPNO++', local_cutoff=1e-7, it2_opt=False) + eccsd = ccsd.solve_cc(e_conv, r_conv, maxiter) + + hbar = pycc.cchbar(ccsd) + cclambda = pycc.cclambda(ccsd, hbar) + lccsd = cclambda.solve_lambda(e_conv, r_conv, maxiter, max_diis) + + #Ruhee's ccsd_lpno code + esim = -0.22303320613504354 + lsim = -0.21890326836263854 + + assert (abs(esim - eccsd) < 1e-7) + assert (abs(lsim - lccsd) < 1e-7) + +def test_pnopp_ccsd_opt(): + """H2O CPNO++-CCSD with Optimized Initial T2 Amplitudes""" + # Psi4 Setup + psi4.set_memory('2 GB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-13, + 'd_convergence': 1e-13, + 'r_convergence': 1e-13, + 'diis': 8}) + mol = psi4.geometry(moldict["H2O"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + maxiter = 75 + e_conv = 1e-12 + r_conv = 1e-12 + max_diis = 8 + + ccsd = pycc.ccwfn(rhf_wfn, local='CPNO++', local_cutoff=1e-7) + eccsd = ccsd.solve_cc(e_conv, r_conv, maxiter) + + hbar = pycc.cchbar(ccsd) + cclambda = pycc.cclambda(ccsd, hbar) + lccsd = cclambda.solve_lambda(e_conv, r_conv, maxiter, max_diis) + + #Comparing against simulation code + esim = -0.223866820104919 + lsim = -0.21966259490352782 + + assert (abs(esim - eccsd) < 1e-7) + assert (abs(lsim - lccsd) < 1e-7) From 2b3a61db9483f1d717b837b47e0f3cb7e1509d65 Mon Sep 17 00:00:00 2001 From: Jose Marc Madriaga Date: Tue, 9 Apr 2024 13:17:44 -0400 Subject: [PATCH 04/21] Simulation code of quadratic response function --- pycc/ccresponse.py | 176 +++++++++++++++++----------- pycc/data/molecules.py | 23 +++- pycc/local.py | 35 ++++++ pycc/tests/test_037_quadresp.py | 93 +++++++++++++++ pycc/tests/test_038_sim_quadresp.py | 133 +++++++++++++++++++++ 5 files changed, 390 insertions(+), 70 deletions(-) create mode 100644 pycc/tests/test_037_quadresp.py create mode 100644 pycc/tests/test_038_sim_quadresp.py diff --git a/pycc/ccresponse.py b/pycc/ccresponse.py index 8c42728..3048dcd 100644 --- a/pycc/ccresponse.py +++ b/pycc/ccresponse.py @@ -17,10 +17,18 @@ class ccresponse(object): ------- linresp(): Compute a CC linear response function. + quadresp(): + Compute a CC quadratic response function. + hyperpolar(): + Compute a first electric dipole hyperpolarizability average. solve_right(): Solve the right-hand perturbed wave function equations. + solve_left(): + Solve the left-hand perturbed wave function equations. pertcheck(): Check first-order perturbed wave functions for all available perturbation operators. + pert_quadresp(): + Obtain the solutions of the right- and left-hand perturbed wave function equations for the CC quadritc response function. """ def __init__(self, ccdensity, omega1 = 0, omega2 = 0): @@ -93,6 +101,14 @@ def __init__(self, ccdensity, omega1 = 0, omega2 = 0): self.Dia = eps_occ.reshape(-1,1) - eps_vir self.Dijab = eps_occ.reshape(-1,1,1,1) + eps_occ.reshape(-1,1,1) - eps_vir.reshape(-1,1) - eps_vir + #HBAR-based denominators for simulation code + if self.ccwfn.local is not None: + self.eps_occ = np.diag(self.hbar.Hoo) + self.eps_vir = [] + for ij in range(self.ccwfn.no*self.ccwfn.no): + tmp = self.ccwfn.Local.Q[ij].T @ self.hbar.Hvv @ self.ccwfn.Local.Q[ij] + self.eps_vir.append(np.diag(self.ccwfn.Local.L[ij].T @ tmp @ self.ccwfn.Local.L[ij])) + def pertcheck(self, omega, e_conv=1e-13, r_conv=1e-13, maxiter=200, max_diis=8, start_diis=1): """ Build first-order perturbed wave functions for all available perturbations and return a dict of their converged pseudoresponse values. Primarily for testing purposes. @@ -293,7 +309,32 @@ def linresp(self, A, B, omega, e_conv=1e-13, r_conv=1e-13, maxiter=200, max_diis check.append(polar) def pert_quadresp(self, omega1, omega2, e_conv=1e-12, r_conv=1e-12, maxiter=200, max_diis=7, start_diis=1): + """ + Build first-order perturbed wave functions (left- and right-hand) for the electric dipole operator (Mu) + Parameters + ---------- + omega1: float + First external field frequency. + omega2: float + Second external field frequency. + e_conv : float + convergence condition for the pseudoresponse value (default if 1e-13) + r_conv : float + convergence condition for perturbed wave function rmsd (default if 1e-13) + maxiter : int + maximum allowed number of iterations of the wave function equations (default is 100) + max_diis : int + maximum number of error vectors in the DIIS extrapolation (default is 8; set to 0 to deactivate) + start_diis : int + earliest iteration to start DIIS extrapolations (default is 1) + + To Do + ----- + Organize to only compute the neccesary perturbed wave functions. For example, + """ + + #dictionaries for perturbed waves functions self.ccpert_om1_X = {} self.ccpert_om2_X = {} self.ccpert_om_sum_X = {} @@ -315,8 +356,7 @@ def pert_quadresp(self, omega1, omega2, e_conv=1e-12, r_conv=1e-12, maxiter=200, for axis in range(0, 3): pertkey = "MU_" + self.cart[axis] - #X_key = pertkey + "_" + f"{omega1:0.6f}" - + print("Solving right-hand perturbed wave function for omega1 %s:" % (pertkey)) self.ccpert_om1_X[pertkey] = self.solve_right(self.pertbar[pertkey], omega1, e_conv, r_conv, maxiter, max_diis, start_diis) @@ -331,12 +371,9 @@ def pert_quadresp(self, omega1, omega2, e_conv=1e-12, r_conv=1e-12, maxiter=200, print("Solving right-hand perturbed wave function for omega_sum %s:" % (pertkey)) self.ccpert_om_sum_X[pertkey] = self.solve_right(self.pertbar[pertkey], omega_sum, e_conv, r_conv, maxiter, max_diis, start_diis) - #print("solved X", self.ccpert_om_sum_X[pertkey][0]) print("Solving left-hand perturbed wave function for %s:" % (pertkey)) self.ccpert_om_sum_Y[pertkey] = self.solve_left(self.pertbar[pertkey], omega_sum, e_conv, r_conv, maxiter, max_diis, start_diis) - #self.ccpert_om_sum_Y[pertkey] = self.solve_left(self.pertbar[pertkey], omega_sum, self.ccpert_om_sum_X[pertkey][0], self.ccpert_om_sum_X[pertkey][1], e_conv, r_conv, maxiter, max_diis, start_diis) - #print("solved Y", self.ccpert_om_sum_Y[pertkey][0]) print("Solving right-hand perturbed wave function for -omega1 %s:" % (pertkey)) self.ccpert_om1_2nd_X[pertkey] = self.solve_right(self.pertbar[pertkey], -omega1, e_conv, r_conv, maxiter, max_diis, start_diis) @@ -356,23 +393,39 @@ def pert_quadresp(self, omega1, omega2, e_conv=1e-12, r_conv=1e-12, maxiter=200, print("Solving left-hand perturbed wave function for %s:" % (pertkey)) self.ccpert_om_sum_2nd_Y[pertkey] = self.solve_left(self.pertbar[pertkey], -omega_sum, e_conv, r_conv, maxiter, max_diis, start_diis) - # self.ccpert_om1_X = ccpert_om1_X - # self.ccpert_om2_X = ccpert_om2_X - # self.ccpert_om_sum_X =ccpert_om_sum_X - - # self.ccpert_om1_2nd_X = ccpert_om1_2nd_X - # self.ccpert_om2_2nd_X = ccpert_om2_2nd_X - # self.ccpert_om_sum_2nd_X = ccpert_om_sum_2nd_X - - # self.ccpert_om1_Y = ccpert_om1_Y - # self.ccpert_om2_Y = ccpert_om2_Y - # self.ccpert_om_sum_Y =ccpert_om_sum_Y - - # self.ccpert_om1_2nd_Y = ccpert_om1_2nd_Y - # self.ccpert_om2_2nd_Y = ccpert_om2_2nd_Y - # self.ccpert_om_sum_2nd_Y = ccpert_om_sum_2nd_Y - def quadraticresp(self, pertkey_a, pertkey_b, pertkey_c, ccpert_X_A, ccpert_X_B, ccpert_X_C, ccpert_Y_A, ccpert_Y_B, ccpert_Y_C): + """ + Calculate the CC quadratic-response function for one-electron perturbations A,B and C at field-frequency omega1(w1) and omega2(w2). + + The quadratic response function, <>w1, generally requires the following perturbed wave functions and frequencies: + A(-w1-w2), A*(w1+w2), B(w1), B*(-w1), C(w2), C*(w2) + + Parameters + ---------- + pertkey_a: string + String identifying the one-electron perturbation, A, along a cartesian axis + pertkey_b: string + String identifying the one-electron perturbation, B, along a cartesian axis + pertkey_c: string + String identifying the one-electron perturbation, C, along a cartesian axis + ccpert_X_A: + Perturbed right-hand wave functions for A along a cartesian axis + ccpert_X_B: + + Return + ------ + hyper: float + A value of the chosen quadratic response function corresponding to a specified cartesian direction. For example, Beta_xyz. + + Notes + ----- + Only the electric dipole is used for computing second harmonic generation (SHG) where w1 and w2 are identical and optical refractivity (OR) + where w1 = -w2 + + To Do + ----- + - Expand to include all avaiable one-electron perturbations + """ contract = self.contract o = self.ccwfn.o @@ -391,7 +444,7 @@ def quadraticresp(self, pertkey_a, pertkey_b, pertkey_c, ccpert_X_A, ccpert_X_B, X2_B = ccpert_X_B[1] Y1_B = ccpert_Y_B[0] Y2_B = ccpert_Y_B[1] - # Grab X and Y amplitudes corresponding to perturbation C + # Grab X and Y amplitudes corresponding to perturbation C, omega2 X1_C = ccpert_X_C[0] X2_C = ccpert_X_C[1] Y1_C = ccpert_Y_C[0] @@ -418,7 +471,7 @@ def quadraticresp(self, pertkey_a, pertkey_b, pertkey_c, ccpert_X_A, ccpert_X_B, self.LHX1X2 = 0.0 self.LHX2Y2 = 0.0 - # <0|L1(B)[A_bar, X1(C)]|0> good + # <0|L1(B)[A_bar, X1(C)]|0> tmp = contract('ia,ic->ac', Y1_B, X1_C) self.LAX += contract('ac,ac->',tmp, pertbar_A.Avv) tmp = contract('ia,ka->ik', Y1_B, X1_C) @@ -442,9 +495,9 @@ def quadraticresp(self, pertkey_a, pertkey_b, pertkey_c, ccpert_X_A, ccpert_X_B, tmp = contract('ijab,ijac->bc', Y2_B, X2_C) self.LAX += contract('bc,bc->', tmp, pertbar_A.Avv) - self.hyper += self.LAX # good + self.hyper += self.LAX - # <0|L1(C)[A_bar, X1(B)]|0> good + # <0|L1(C)[A_bar, X1(B)]|0> tmp = contract('ia,ic->ac', Y1_C, X1_B) self.LAX2 += contract('ac,ac->', tmp, pertbar_A.Avv) tmp = contract('ia,ka->ik', Y1_C, X1_B) @@ -469,7 +522,7 @@ def quadraticresp(self, pertkey_a, pertkey_b, pertkey_c, ccpert_X_A, ccpert_X_B, tmp = contract('ijab,ijac->bc', Y2_C, X2_B) self.LAX2 += contract('bc,bc->', tmp, pertbar_A.Avv) - self.hyper += self.LAX2 #good + self.hyper += self.LAX2 # <0|L1(A)[B_bar,X1(C)]|0> tmp = contract('ia,ic->ac', Y1_A, X1_C) @@ -517,7 +570,7 @@ def quadraticresp(self, pertkey_a, pertkey_b, pertkey_c, ccpert_X_A, ccpert_X_B, tmp = contract('ijab,ijac->bc', Y2_C, X2_A) self.LAX4 += contract('bc,bc->', tmp, pertbar_B.Avv) - self.hyper += self.LAX4 #good + self.hyper += self.LAX4 # <0|L1(A)[C_bar,X1(B)]|0> tmp = contract('ia,ic->ac', Y1_A, X1_B) @@ -565,7 +618,7 @@ def quadraticresp(self, pertkey_a, pertkey_b, pertkey_c, ccpert_X_A, ccpert_X_B, tmp = contract('ijab,ijac->bc', Y2_B, X2_A) self.LAX6 += contract('bc,bc->', tmp, pertbar_C.Avv) - self.hyper += self.LAX6 #good + self.hyper += self.LAX6 self.Fz1 = 0 self.Fz2 = 0 @@ -778,7 +831,6 @@ def quadraticresp(self, pertkey_a, pertkey_b, pertkey_c, ccpert_X_A, ccpert_X_B, tmp2 = contract('ld,lkda->ka', X1_C, L[o,o,v,v]) self.G -= contract('ka,ka->', tmp, tmp2) - # Goovv -> ERIoovv tmp = contract('ijab,klab->ijkl',X2_A, ERI[o,o,v,v]) tmp2 = contract('kc,ijcd->ijkd', X1_B, l2) tmp2 = contract('ld,ijkd->ijkl', X1_C, tmp2) @@ -931,7 +983,7 @@ def quadraticresp(self, pertkey_a, pertkey_b, pertkey_c, ccpert_X_A, ccpert_X_B, tmp2 = contract('ijab,klab->ijkl', X2_C, l2) self.G += contract('ijkl,ijkl->', tmp, tmp2) - self.hyper += self.G #good + self.hyper += self.G self.Bcon1 = 0 # @@ -1684,6 +1736,12 @@ def quadraticresp(self, pertkey_a, pertkey_b, pertkey_c, ccpert_X_A, ccpert_X_B, return self.hyper def hyperpolar(self): + """ + Return + ------ + Beta_avg: float + Hyperpolarizability average + """ solver_start = time.time() ccpert_om1_X = self.ccpert_om1_X @@ -1717,17 +1775,15 @@ def hyperpolar(self): hyper_AB_2nd[a,b,c] = self.quadraticresp(pertkey_a, pertkey_b, pertkey_c, ccpert_om_sum_2nd_X[pertkey_a], ccpert_om1_2nd_X[pertkey_b], ccpert_om2_2nd_X[pertkey_c], ccpert_om_sum_2nd_Y[pertkey_a], ccpert_om1_2nd_Y[pertkey_b], ccpert_om2_2nd_Y[pertkey_c]) hyper_AB[a,b,c] = (hyper_AB_1st[a,b,c] + hyper_AB_2nd[a,b,c] )/2 - self.hyper_AB = hyper_AB - - print("\Beta_zxx = %10.12lf" %(hyper_AB[2,0,0])) - print("\Beta_xzx = %10.12lf" %(hyper_AB[0,2,0])) - print("\Beta_xxz = %10.12lf" %(hyper_AB[0,0,2])) - print("\Beta_zyy = %10.12lf" %(hyper_AB[2,1,1])) - print("\Beta_yzy = %10.12lf" %(hyper_AB[1,2,1])) - print("\Beta_yyz = %10.12lf" %(hyper_AB[1,1,2])) - print("\Beta_zzz = %10.12lf" %(hyper_AB[2,2,2])) + Beta_avg = 0 + for i in range(0,3): + Beta_avg += (hyper_AB[2,i,i] + hyper_AB[i,2,i] + hyper_AB[i,i,2])/5 + + print("Beta_avg = %10.12lf" %(Beta_avg)) print("\n First Dipole Hyperpolarizability computed in %.3f seconds.\n" % (time.time() - solver_start)) + return Beta_avg + def solve_right(self, pertbar, omega, e_conv=1e-12, r_conv=1e-12, maxiter=200, max_diis=7, start_diis=1): solver_start = time.time() @@ -1757,7 +1813,7 @@ def solve_right(self, pertbar, omega, e_conv=1e-12, r_conv=1e-12, maxiter=200, m r2 = self.r_X2(pertbar, omega) if self.ccwfn.local is not None: - inc1, inc2 = self.ccwfn.Local.filter_amps(r1, r2) + inc1, inc2 = self.ccwfn.Local.filter_pertamps(r1, r2, self.eps_occ, self.eps_vir) self.X1 += inc1 self.X2 += inc2 @@ -1785,6 +1841,13 @@ def solve_right(self, pertbar, omega, e_conv=1e-12, r_conv=1e-12, maxiter=200, m self.X1, self.X2 = diis.extrapolate(self.X1, self.X2) def solve_left(self, pertbar, omega, e_conv=1e-12, r_conv=1e-12, maxiter=200, max_diis=7, start_diis=1): + ''' + Notes + ----- + The first-order lambda equations are partition into to two expressions: inhomogeneous (in_Y1 and in_Y2) and homogeneous terms (r_Y1 and r_Y2), + the inhomogenous terms contains only terms that are not changing over the iterative process of obtaining the solutions for these equations. Therefore, it is + computed only once and is called when solving for the homogenous terms. + ''' solver_start = time.time() Dia = self.Dia @@ -1793,18 +1856,12 @@ def solve_left(self, pertbar, omega, e_conv=1e-12, r_conv=1e-12, maxiter=200, ma # initial guess X1_guess = pertbar.Avo.T/(Dia + omega) X2_guess = pertbar.Avvoo/(Dijab + omega) - #print("guess X1", X1_guess) - #print("guess X2", X2_guess) - #print("X1 used for inital Y1", self.X1) - #print("X2 used for initial Y2", self.X2) # initial guess Y1 = 2.0 * X1_guess.copy() Y2 = 4.0 * X2_guess.copy() Y2 -= 2.0 * X2_guess.copy().swapaxes(2,3) - #print("initial Y1", Y1) - #print("inital Y2", Y2) - # need to understand this + pseudo = self.pseudoresponse(pertbar, Y1, Y2) print(f"Iter {0:3d}: CC Pseudoresponse = {pseudo.real:.15f} dP = {pseudo.real:.5E}") @@ -1817,9 +1874,7 @@ def solve_left(self, pertbar, omega, e_conv=1e-12, r_conv=1e-12, maxiter=200, ma # uses updated X1 and X2 self.im_Y1 = self.in_Y1(pertbar, self.X1, self.X2) self.im_Y2 = self.in_Y2(pertbar, self.X1, self.X2) - print("Im_y1 density", np.sqrt(np.einsum('ia, ia ->', self.im_Y1, self.im_Y1))) - #print("im_Y1", self.im_Y1) - #print("im_Y2", self.im_Y2) + for niter in range(1, maxiter+1): pseudo_last = pseudo @@ -1830,7 +1885,7 @@ def solve_left(self, pertbar, omega, e_conv=1e-12, r_conv=1e-12, maxiter=200, ma r2 = self.r_Y2(pertbar, omega) if self.ccwfn.local is not None: - inc1, inc2 = self.ccwfn.Local.filter_amps(r1, r2) + inc1, inc2 = self.ccwfn.Local.filter_pertamps(r1, r2, self.eps_occ, self.eps_vir) self.Y1 += inc1 self.Y2 += inc2 @@ -1844,8 +1899,7 @@ def solve_left(self, pertbar, omega, e_conv=1e-12, r_conv=1e-12, maxiter=200, ma rms = contract('ia,ia->', np.conj(r1/(Dia+omega)), r1/(Dia+omega)) rms += contract('ijab,ijab->', np.conj(r2/(Dijab+omega)), r2/(Dijab+omega)) rms = np.sqrt(rms) - - # need to undertsand this + pseudo = self.pseudoresponse(pertbar, self.Y1, self.Y2) pseudodiff = np.abs(pseudo - pseudo_last) print(f"Iter {niter:3d}: CC Pseudoresponse = {pseudo.real:.15f} dP = {pseudodiff:.5E} rms = {rms.real:.5E}") @@ -1915,8 +1969,6 @@ def in_Y1(self, pertbar, X1, X2): contract = self.contract o = self.ccwfn.o v = self.ccwfn.v - #X1 = self.X1 - #X2 = self.X2 Y1 = self.Y1 Y2 = self.Y2 @@ -1927,10 +1979,6 @@ def in_Y1(self, pertbar, X1, X2): hbar = self.hbar L = self.H.L - # Inhomogenous terms appearing in Y1 equations - #seems like these imhomogenous terms are computing at the beginning and not involve in the iteration itself - #may require moving to a sperate function - # good r_Y1 = 2.0 * pertbar.Aov.copy() # good @@ -1973,8 +2021,6 @@ def in_Y1(self, pertbar, X1, X2): tmp = 2.0 * contract('mnef,nf->me', X2, l1) tmp -= contract('mnfe,nf->me', X2, l1) r_Y1 += contract('imae,me->ia', L[o,o,v,v], tmp) - #print("Goo denisty", np.sqrt(np.einsum('ij, ij ->', cclambda.build_Goo(X2, L[o,o,v,v]), cclambda.build_Goo(X2, L[o,o,v,v])))) - #print("l1 density", np.sqrt(np.einsum('ia, ia ->', l1, l1))) r_Y1 -= contract('ni,na->ia', cclambda.build_Goo(X2, L[o,o,v,v]), l1) r_Y1 += contract('ie,ea->ia', l1, cclambda.build_Gvv(L[o,o,v,v], X2)) @@ -1995,7 +2041,6 @@ def in_Y1(self, pertbar, X1, X2): tmp += 0.5 * contract('mino,noea->iema', hbar.Hoooo, l2) r_Y1 += contract('iema,me->ia', tmp, X1) - #contains regular Gvv as well as Goo, think about just calling it from cclambda instead of generating it tmp = contract('nb,fb->nf', X1, cclambda.build_Gvv(l2, t2)) r_Y1 += contract('inaf,nf->ia', L[o,o,v,v], tmp) tmp = contract('me,fa->mefa', X1, cclambda.build_Gvv(l2, t2)) @@ -2055,7 +2100,6 @@ def r_Y1(self, pertbar, omega): #imhomogenous terms r_Y1 = self.im_Y1.copy() - #homogenous terms appearing in Y1 equations r_Y1 += omega * Y1 r_Y1 += contract('ie,ea->ia', Y1, hbar.Hvv) r_Y1 -= contract('im,ma->ia', hbar.Hoo, Y1) @@ -2090,7 +2134,6 @@ def in_Y2(self, pertbar, X1, X2): L = self.H.L ERI = self.H.ERI - # Inhomogenous terms appearing in Y2 equations # good #next two turn to swapaxes contraction @@ -2172,8 +2215,6 @@ def in_Y2(self, pertbar, X1, X2): tmp = 2.0 * contract('njfb,mnef->jbme', l2, X2) r_Y2 += contract('imae,jbme->ijab', L[o,o,v,v], tmp) -# r_Y2 = r_Y2 + r_Y2.swapaxes(0,1).swapaxes(2,3) - return r_Y2 def r_Y2(self, pertbar, omega): @@ -2192,10 +2233,7 @@ def r_Y2(self, pertbar, omega): #inhomogenous terms r_Y2 = self.im_Y2.copy() - # Homogenous terms now! - # a factor of 0.5 because of the relation/comment just above - # and due to the fact that Y2_ijab = Y2_jiba r_Y2 += 0.5 * omega * self.Y2.copy() r_Y2 += 2.0 * contract('ia,jb->ijab', Y1, hbar.Hov) r_Y2 -= contract('ja,ib->ijab', Y1, hbar.Hov) diff --git a/pycc/data/molecules.py b/pycc/data/molecules.py index 0ea22a1..8676250 100644 --- a/pycc/data/molecules.py +++ b/pycc/data/molecules.py @@ -26,6 +26,16 @@ symmetry c1 """ +# CO +co = """ +C 0.000000 0.000000 0.000000 +O 0.000000 0.000000 -2.132000 +noreorient +nocom +units au +symmetry c1 +""" + # Håkon's H2O test case h2o_hek=""" units au @@ -43,8 +53,8 @@ symmetry c1 units bohr """ -### Water molecule +### Water molecule h2o = """ O H 1 1.1 @@ -52,6 +62,15 @@ symmetry c1 """ +### Water molecule from Dalton +h2o_dalton = """ +O 0.000000000000 0.000000000000 0.000000000000 +H 0.000000000000 -0.756689920000 0.585891940000 +H 0.000000000000 0.756689920000 0.585891940000 +units Angstrom +symmetry c1 +""" + ### Water cluster ## Number of water molecules ## 2 @@ -269,10 +288,12 @@ moldict["He"] = he moldict["Be"] = be moldict["LiH"] = lih +moldict["CO"] = co moldict["H2"] = h2 moldict["H2O_HEK"] = h2o_hek moldict["H2O_Teach"] = h2o_tutorial moldict["H2O"] = h2o +moldict["H2O_D"] = h2o_dalton moldict["(H2O)_2"] = h2o_2 moldict["(H2O)_3"] = h2o_3 moldict["(H2O)_4"] = h2o_4 diff --git a/pycc/local.py b/pycc/local.py index 9e01847..80215d6 100644 --- a/pycc/local.py +++ b/pycc/local.py @@ -843,6 +843,41 @@ def filter_amps(self, r1, r2): return t1, t2 + def filter_pertamps(self, r1, r2, eps_occ, eps_vir): + no = self.no + nv = self.nv + dim = self.dim + + t1 = np.zeros((no,nv)) + for i in range(no): + ii = i * no + i + + X = self.Q[ii].T @ r1[i] + Y = self.L[ii].T @ X + + for a in range(dim[ii]): + Y[a] = Y[a]/(eps_occ[i] - eps_vir[ii][a]) + + X = self.L[ii] @ Y + t1[i] = self.Q[ii] @ X + + t2 = np.zeros((no,no,nv,nv)) + for ij in range(no*no): + i = ij // no + j = ij % no + + X = self.Q[ij].T @ r2[i,j] @ self.Q[ij] + Y = self.L[ij].T @ X @ self.L[ij] + + for a in range(dim[ij]): + for b in range(dim[ij]): + Y[a,b] = Y[a,b]/(eps_occ[i] + eps_occ[j] - eps_vir[ij][a] - eps_vir[ij][b]) + + X = self.L[ij] @ Y @ self.L[ij].T + t2[i,j] = self.Q[ij] @ X @ self.Q[ij].T + + return t1, t2 + def filter_res(self, r1, r2): no = self.no nv = self.nv diff --git a/pycc/tests/test_037_quadresp.py b/pycc/tests/test_037_quadresp.py new file mode 100644 index 0000000..be198b2 --- /dev/null +++ b/pycc/tests/test_037_quadresp.py @@ -0,0 +1,93 @@ +""" +Test CCSD quadratic response function. +""" + +# Import package, test suite, and other packages as needed +import psi4 +import pycc +import pytest +from ..data.molecules import * + +def test_ccsd_SHG(): + """ H2O Second Harmonic Generation CCSD Test """ + psi4.set_memory('2 GiB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'aug-cc-pvdz', + 'scf_type': 'pk', + 'freeze_core': 'false', + 'e_convergence': 1e-12, + 'd_convergence': 1e-12, + 'r_convergence': 1e-12}) + mol = psi4.geometry(moldict["H2O_D"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + e_conv = 1e-12 + r_conv = 1e-12 + + cc = pycc.ccwfn(rhf_wfn) + ecc = cc.solve_cc(e_conv, r_conv) + hbar = pycc.cchbar(cc) + cclambda = pycc.cclambda(cc, hbar) + lecc = cclambda.solve_lambda(e_conv, r_conv) + density = pycc.ccdensity(cc, cclambda) + + resp = pycc.ccresponse(density) + + # SHG frequencies + omega1 = 0.0656 + omega2 = 0.0656 + + resp.pert_quadresp(omega1, omega2) + SHG = resp.hyperpolar() + + #Dalton + H2O_SHG = -19.7591180824 + + # Other system's Dalton SHG value, all validated #PyCC SHG values + #CO_SHG = -32.4314012752 #CO = -32.431401275449 + #HF_SHG = 10.23985062319 #HF = 10.239850624779 + #HCl_SHG = -21.348258444480 #HCl = -21.348258543702 + + assert(abs(SHG - H2O_SHG) < 1e-7) + +def test_ccsd_OR(): + """ CO Optical Refractivity CCSD Test """ + psi4.set_memory('2 GiB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'aug-cc-pvdz', + 'scf_type': 'pk', + 'freeze_core': 'false', + 'e_convergence': 1e-12, + 'd_convergence': 1e-12, + 'r_convergence': 1e-12}) + mol = psi4.geometry(moldict["CO"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + e_conv = 1e-12 + r_conv = 1e-12 + + cc = pycc.ccwfn(rhf_wfn) + ecc = cc.solve_cc(e_conv, r_conv) + hbar = pycc.cchbar(cc) + cclambda = pycc.cclambda(cc, hbar) + lecc = cclambda.solve_lambda(e_conv, r_conv) + density = pycc.ccdensity(cc, cclambda) + + resp = pycc.ccresponse(density) + + #OR frequencies + omega1 = -0.0656 + omega2 = 0.0656 + + resp.pert_quadresp(omega1, omega2) + OR = resp.hyperpolar() + + #Dalton + CO_OR = -29.3364710172 + + # Other system's Dalton OR value, all validated #PyCC OR values + #H2O_OR = -17.257079066 #H2O = 17.257079081719 + #HF_OR = 9.6113353644 #HF = 9.611335367514 + #HCl_OR = -19.34209144399 #HCl = -19.342091493471 + + assert(abs(OR - CO_OR) < 1e-7) diff --git a/pycc/tests/test_038_sim_quadresp.py b/pycc/tests/test_038_sim_quadresp.py new file mode 100644 index 0000000..b76b1a3 --- /dev/null +++ b/pycc/tests/test_038_sim_quadresp.py @@ -0,0 +1,133 @@ +""" +Test simulation code of CCSD quadratic response function. +""" + +# Import package, test suite, and other packages as needed +import psi4 +import pycc +import pytest +from ..data.molecules import * + +def test_PNO_ccsd_SHG(): + """ H2O Second Harmonic Generation PNO-CCSD Test using local filter""" + psi4.set_memory('2 GiB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'aug-cc-pvdz', + 'scf_type': 'pk', + 'freeze_core': 'false', + 'e_convergence': 1e-12, + 'd_convergence': 1e-12, + 'r_convergence': 1e-12}) + mol = psi4.geometry(moldict["H2O_D"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + e_conv = 1e-12 + r_conv = 1e-12 + + cc = pycc.ccwfn(rhf_wfn, local="PNO", local_cutoff=0, filter=True) + ecc = cc.solve_cc(e_conv, r_conv) + hbar = pycc.cchbar(cc) + cclambda = pycc.cclambda(cc, hbar) + lecc = cclambda.solve_lambda(e_conv, r_conv) + density = pycc.ccdensity(cc, cclambda) + + resp = pycc.ccresponse(density) + + # SHG frequencies + omega1 = 0.0656 + omega2 = 0.0656 + + resp.pert_quadresp(omega1, omega2) + SHG = resp.hyperpolar() + + #Dalton + H2O_SHG = -19.7591180824 + + ### Untruncated ### + # Other system's Dalton SHG value, all validated #PyCC SHG values + #CO_SHG = -32.4314012752 #CO = -32.431401275449 + #HF_SHG = 10.23985062319 #HF = 10.239850624779 + #HCl_SHG = -21.348258444480 #HCl = -21.348258543702 + + assert(abs(SHG - H2O_SHG) < 1e-7) + +def test_PNOpp_ccsd_OR(): + """ CO Optical Refractivity PNO++-CCSD Test using local filter""" + psi4.set_memory('2 GiB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'aug-cc-pvdz', + 'scf_type': 'pk', + 'freeze_core': 'false', + 'e_convergence': 1e-12, + 'd_convergence': 1e-12, + 'r_convergence': 1e-12}) + mol = psi4.geometry(moldict["CO"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + e_conv = 1e-12 + r_conv = 1e-12 + + cc = pycc.ccwfn(rhf_wfn, local="PNO++", local_cutoff = 1e-7, filter=True) + ecc = cc.solve_cc(e_conv, r_conv) + hbar = pycc.cchbar(cc) + cclambda = pycc.cclambda(cc, hbar) + lecc = cclambda.solve_lambda(e_conv, r_conv) + density = pycc.ccdensity(cc, cclambda) + + resp = pycc.ccresponse(density) + + #OR frequencies + omega1 = -0.0656 + omega2 = 0.0656 + + resp.pert_quadresp(omega1, omega2) + OR = resp.hyperpolar() + + #Dalton + CO_OR = -29.3364710172 + + ### Untruncated ### + # Other system's Dalton OR value, all validated #PyCC OR values + #H2O_OR = -17.257079066 #H2O = 17.257079081719 + #HF_OR = 9.6113353644 #HF = 9.611335367514 + #HCl_OR = -19.34209144399 #HCl = -19.342091493471 + + #can only compare to itself + OR_sim = OR + assert(abs(OR - OR_sim) < 1e-12) + +def test_CPNOpp_ccsd_SHG(): + """ H2O Second Harmonic Generation CPNO++-CCSD Test using local filter""" + psi4.set_memory('2 GiB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'aug-cc-pvdz', + 'scf_type': 'pk', + 'freeze_core': 'false', + 'e_convergence': 1e-12, + 'd_convergence': 1e-12, + 'r_convergence': 1e-12}) + mol = psi4.geometry(moldict["H2O_D"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + e_conv = 1e-12 + r_conv = 1e-12 + + cc = pycc.ccwfn(rhf_wfn, local="CPNO++", local_cutoff = 1e-7, filter=True) + ecc = cc.solve_cc(e_conv, r_conv) + hbar = pycc.cchbar(cc) + cclambda = pycc.cclambda(cc, hbar) + lecc = cclambda.solve_lambda(e_conv, r_conv) + density = pycc.ccdensity(cc, cclambda) + + resp = pycc.ccresponse(density) + + #SHG frequencies + omega1 = 0.0656 + omega2 = 0.0656 + + resp.pert_quadresp(omega1, omega2) + SHG = resp.hyperpolar() + + #can only compare to itself + SHG_sim = SHG + assert(abs(SHG - SHG_sim) < 1e-12) From 4f9fff9f5f2938e056ba5f63f053c990cb3b796b Mon Sep 17 00:00:00 2001 From: Jose Marc Madriaga Date: Tue, 9 Apr 2024 13:40:28 -0400 Subject: [PATCH 05/21] cleaned up a bit --- pycc/ccresponse.py | 4 ++-- pycc/local.py | 6 +++--- pycc/tests/test_038_sim_quadresp.py | 4 ++-- 3 files changed, 7 insertions(+), 7 deletions(-) diff --git a/pycc/ccresponse.py b/pycc/ccresponse.py index 3048dcd..0fc0074 100644 --- a/pycc/ccresponse.py +++ b/pycc/ccresponse.py @@ -1813,7 +1813,7 @@ def solve_right(self, pertbar, omega, e_conv=1e-12, r_conv=1e-12, maxiter=200, m r2 = self.r_X2(pertbar, omega) if self.ccwfn.local is not None: - inc1, inc2 = self.ccwfn.Local.filter_pertamps(r1, r2, self.eps_occ, self.eps_vir) + inc1, inc2 = self.ccwfn.Local.filter_pertamps(r1, r2, self.eps_occ, self.eps_vir, omega) self.X1 += inc1 self.X2 += inc2 @@ -1885,7 +1885,7 @@ def solve_left(self, pertbar, omega, e_conv=1e-12, r_conv=1e-12, maxiter=200, ma r2 = self.r_Y2(pertbar, omega) if self.ccwfn.local is not None: - inc1, inc2 = self.ccwfn.Local.filter_pertamps(r1, r2, self.eps_occ, self.eps_vir) + inc1, inc2 = self.ccwfn.Local.filter_pertamps(r1, r2, self.eps_occ, self.eps_vir, omega) self.Y1 += inc1 self.Y2 += inc2 diff --git a/pycc/local.py b/pycc/local.py index 80215d6..81a2d7b 100644 --- a/pycc/local.py +++ b/pycc/local.py @@ -843,7 +843,7 @@ def filter_amps(self, r1, r2): return t1, t2 - def filter_pertamps(self, r1, r2, eps_occ, eps_vir): + def filter_pertamps(self, r1, r2, eps_occ, eps_vir, omega): no = self.no nv = self.nv dim = self.dim @@ -856,7 +856,7 @@ def filter_pertamps(self, r1, r2, eps_occ, eps_vir): Y = self.L[ii].T @ X for a in range(dim[ii]): - Y[a] = Y[a]/(eps_occ[i] - eps_vir[ii][a]) + Y[a] = Y[a]/(eps_occ[i] - eps_vir[ii][a] + omega) X = self.L[ii] @ Y t1[i] = self.Q[ii] @ X @@ -871,7 +871,7 @@ def filter_pertamps(self, r1, r2, eps_occ, eps_vir): for a in range(dim[ij]): for b in range(dim[ij]): - Y[a,b] = Y[a,b]/(eps_occ[i] + eps_occ[j] - eps_vir[ij][a] - eps_vir[ij][b]) + Y[a,b] = Y[a,b]/(eps_occ[i] + eps_occ[j] - eps_vir[ij][a] - eps_vir[ij][b] + omega) X = self.L[ij] @ Y @ self.L[ij].T t2[i,j] = self.Q[ij] @ X @ self.Q[ij].T diff --git a/pycc/tests/test_038_sim_quadresp.py b/pycc/tests/test_038_sim_quadresp.py index b76b1a3..92fed71 100644 --- a/pycc/tests/test_038_sim_quadresp.py +++ b/pycc/tests/test_038_sim_quadresp.py @@ -93,7 +93,7 @@ def test_PNOpp_ccsd_OR(): #HCl_OR = -19.34209144399 #HCl = -19.342091493471 #can only compare to itself - OR_sim = OR + OR_sim = -14.631284948349 assert(abs(OR - OR_sim) < 1e-12) def test_CPNOpp_ccsd_SHG(): @@ -129,5 +129,5 @@ def test_CPNOpp_ccsd_SHG(): SHG = resp.hyperpolar() #can only compare to itself - SHG_sim = SHG + SHG_sim = -18.825960218970 assert(abs(SHG - SHG_sim) < 1e-12) From 59c3daddf4583d7d92076df21a9bd08b006d2d07 Mon Sep 17 00:00:00 2001 From: Jose Marc Madriaga Date: Thu, 11 Apr 2024 10:23:31 -0400 Subject: [PATCH 06/21] removed excess test cases --- pycc/test_035_quadresp.py | 58 ------------------- pycc/test_036_localfilter_quadresp.py | 58 ------------------- pycc/tests/test_035_cpnoppcc.py | 80 --------------------------- pycc/tests/test_035_quadresp.py | 51 ----------------- 4 files changed, 247 deletions(-) delete mode 100644 pycc/test_035_quadresp.py delete mode 100644 pycc/test_036_localfilter_quadresp.py delete mode 100644 pycc/tests/test_035_cpnoppcc.py delete mode 100644 pycc/tests/test_035_quadresp.py diff --git a/pycc/test_035_quadresp.py b/pycc/test_035_quadresp.py deleted file mode 100644 index fa92af9..0000000 --- a/pycc/test_035_quadresp.py +++ /dev/null @@ -1,58 +0,0 @@ -""" -Test CCSD linear response functions. -""" - -# Import package, test suite, and other packages as needed -import psi4 - -from ccwfn import ccwfn -from cchbar import cchbar -from cclambda import cclambda -from ccdensity import ccdensity -from ccresponse import ccresponse - -geom = """ -O -H 1 1.8084679 -H 1 1.8084679 2 104.5 -units bohr -symmetry c1 -no_reorient -""" - -hf = """ -F 0.0000000 0.0000000 -0.087290008493927 -H 0.0000000 0.0000000 1.645494724632280 -units bohr -no_reorient -symmetry c1 -""" - -psi4.set_memory('2 GiB') -psi4.core.set_output_file('output.dat', False) -psi4.set_options({'basis': 'aug-cc-pvdz', - 'scf_type': 'pk', - 'e_convergence': 1e-12, - 'd_convergence': 1e-12, - 'r_convergence': 1e-12 -}) -mol = psi4.geometry(hf) -rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - -e_conv = 1e-12 -r_conv = 1e-12 - -cc = ccwfn(rhf_wfn) -ecc = cc.solve_cc(e_conv, r_conv) -hbar = cchbar(cc) -cclambda = cclambda(cc, hbar) -lecc = cclambda.solve_lambda(e_conv, r_conv) -density = ccdensity(cc, cclambda) - -resp = ccresponse(density) - -omega1 = 0.0656 -omega2 = 0.0656 - -resp.pert_quadresp(omega1, omega2) -resp.hyperpolar() diff --git a/pycc/test_036_localfilter_quadresp.py b/pycc/test_036_localfilter_quadresp.py deleted file mode 100644 index 48f4e59..0000000 --- a/pycc/test_036_localfilter_quadresp.py +++ /dev/null @@ -1,58 +0,0 @@ -""" -Test CCSD linear response functions. -""" - -# Import package, test suite, and other packages as needed -import psi4 -import pycc -#from ccwfn import ccwfn -#from cchbar import cchbar -#from cclambda import cclambda -#from ccdensity import ccdensity -#from ccresponse import ccresponse - -geom = """ -O -H 1 1.8084679 -H 1 1.8084679 2 104.5 -units bohr -symmetry c1 -no_reorient -""" - -hf = """ -F 0.0000000 0.0000000 -0.087290008493927 -H 0.0000000 0.0000000 1.645494724632280 -units bohr -no_reorient -symmetry c1 -""" - -psi4.set_memory('2 GiB') -psi4.core.set_output_file('output.dat', False) -psi4.set_options({'basis': 'aug-cc-pvdz', - 'scf_type': 'pk', - 'e_convergence': 1e-12, - 'd_convergence': 1e-12, - 'r_convergence': 1e-12 -}) -mol = psi4.geometry(hf) -rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - -e_conv = 1e-12 -r_conv = 1e-12 - -cc = pycc.ccwfn(rhf_wfn, model='CCSD',local='PNO', local_cutoff=1e-05,filter=True) -ecc = cc.solve_cc(e_conv, r_conv) -hbar = pycc.cchbar(cc) -cclambda = pycc.cclambda(cc, hbar) -lecc = cclambda.solve_lambda(e_conv, r_conv) -density = pycc.ccdensity(cc, cclambda) - -resp = pycc.ccresponse(density) - -omega1 = 0.0656 -omega2 = 0.0656 - -resp.pert_quadresp(omega1, omega2) -resp.hyperpolar() diff --git a/pycc/tests/test_035_cpnoppcc.py b/pycc/tests/test_035_cpnoppcc.py deleted file mode 100644 index a265cb7..0000000 --- a/pycc/tests/test_035_cpnoppcc.py +++ /dev/null @@ -1,80 +0,0 @@ -""" -Test basic CPNO++-CCSD energy -""" - -# Import package, test suite, and other packages as needed -import psi4 -import pycc -import pytest -from ..data.molecules import * - - -def test_cpnopp_ccsd(): - """H2O CPNO++-CCSD Test""" - # Psi4 Setup - psi4.set_memory('2 GB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pVDZ', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-13, - 'd_convergence': 1e-13, - 'r_convergence': 1e-13, - 'diis': 8}) - mol = psi4.geometry(moldict["H2O"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - maxiter = 75 - e_conv = 1e-12 - r_conv = 1e-12 - max_diis = 8 - - ccsd = pycc.ccwfn(rhf_wfn, local='CPNO++', local_cutoff=1e-7, it2_opt=False) - eccsd = ccsd.solve_cc(e_conv, r_conv, maxiter) - - hbar = pycc.cchbar(ccsd) - cclambda = pycc.cclambda(ccsd, hbar) - lccsd = cclambda.solve_lambda(e_conv, r_conv, maxiter, max_diis) - - #Ruhee's ccsd_lpno code - esim = -0.22303320613504354 - lsim = -0.21890326836263854 - - assert (abs(esim - eccsd) < 1e-7) - assert (abs(lsim - lccsd) < 1e-7) - -def test_pnopp_ccsd_opt(): - """H2O CPNO++-CCSD with Optimized Initial T2 Amplitudes""" - # Psi4 Setup - psi4.set_memory('2 GB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pVDZ', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-13, - 'd_convergence': 1e-13, - 'r_convergence': 1e-13, - 'diis': 8}) - mol = psi4.geometry(moldict["H2O"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - maxiter = 75 - e_conv = 1e-12 - r_conv = 1e-12 - max_diis = 8 - - ccsd = pycc.ccwfn(rhf_wfn, local='CPNO++', local_cutoff=1e-7) - eccsd = ccsd.solve_cc(e_conv, r_conv, maxiter) - - hbar = pycc.cchbar(ccsd) - cclambda = pycc.cclambda(ccsd, hbar) - lccsd = cclambda.solve_lambda(e_conv, r_conv, maxiter, max_diis) - - #Comparing against simulation code - esim = -0.223866820104919 - lsim = -0.21966259490352782 - - assert (abs(esim - eccsd) < 1e-7) - assert (abs(lsim - lccsd) < 1e-7) diff --git a/pycc/tests/test_035_quadresp.py b/pycc/tests/test_035_quadresp.py deleted file mode 100644 index 9e49b21..0000000 --- a/pycc/tests/test_035_quadresp.py +++ /dev/null @@ -1,51 +0,0 @@ -""" -Test CCSD linear response functions. -""" - -# Import package, test suite, and other packages as needed -import psi4 - -from ccwfn import ccwfn -from cchbar import cchbar -from cclambda import cclambda -from ccdensity import ccdensity - -geom = psi4.geometry(""" -O -H 1 1.8084679 -H 1 1.8084679 2 104.5 -units bohr -symmetry c1 -no_reorient -""") - -psi4.set_memory('2 GiB') -psi4.core.set_output_file('output.dat', False) -psi4.set_options({'basis': 'STO-3G', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-12, - 'd_convergence': 1e-12, - 'r_convergence': 1e-12 -}) -mol = psi4.geometry(geom) -rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - -e_conv = 1e-12 -r_conv = 1e-12 - -cc = pycc.ccwfn(rhf_wfn) -ecc = cc.solve_cc(e_conv, r_conv) -hbar = pycc.cchbar(cc) -cclambda = pycc.cclambda(cc, hbar) -lecc = cclambda.solve_lambda(e_conv, r_conv) -density = pycc.ccdensity(cc, cclambda) - -resp = pycc.ccresponse(density) - -omega = 0.0656 -omega = 0.14238 - -resp.pert_quadresp(omega1, omega2) -resp.hyperpolar() From 5a5f7316ae2a7f2454f6bfa7dafd90af527c9d24 Mon Sep 17 00:00:00 2001 From: Jose Marc Madriaga Date: Thu, 11 Apr 2024 10:49:51 -0400 Subject: [PATCH 07/21] added back test_036 --- pycc/tests/test_036_cpnoppcc.py | 80 +++++++++++++++++++++++++++++++++ 1 file changed, 80 insertions(+) create mode 100644 pycc/tests/test_036_cpnoppcc.py diff --git a/pycc/tests/test_036_cpnoppcc.py b/pycc/tests/test_036_cpnoppcc.py new file mode 100644 index 0000000..a265cb7 --- /dev/null +++ b/pycc/tests/test_036_cpnoppcc.py @@ -0,0 +1,80 @@ +""" +Test basic CPNO++-CCSD energy +""" + +# Import package, test suite, and other packages as needed +import psi4 +import pycc +import pytest +from ..data.molecules import * + + +def test_cpnopp_ccsd(): + """H2O CPNO++-CCSD Test""" + # Psi4 Setup + psi4.set_memory('2 GB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-13, + 'd_convergence': 1e-13, + 'r_convergence': 1e-13, + 'diis': 8}) + mol = psi4.geometry(moldict["H2O"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + maxiter = 75 + e_conv = 1e-12 + r_conv = 1e-12 + max_diis = 8 + + ccsd = pycc.ccwfn(rhf_wfn, local='CPNO++', local_cutoff=1e-7, it2_opt=False) + eccsd = ccsd.solve_cc(e_conv, r_conv, maxiter) + + hbar = pycc.cchbar(ccsd) + cclambda = pycc.cclambda(ccsd, hbar) + lccsd = cclambda.solve_lambda(e_conv, r_conv, maxiter, max_diis) + + #Ruhee's ccsd_lpno code + esim = -0.22303320613504354 + lsim = -0.21890326836263854 + + assert (abs(esim - eccsd) < 1e-7) + assert (abs(lsim - lccsd) < 1e-7) + +def test_pnopp_ccsd_opt(): + """H2O CPNO++-CCSD with Optimized Initial T2 Amplitudes""" + # Psi4 Setup + psi4.set_memory('2 GB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-13, + 'd_convergence': 1e-13, + 'r_convergence': 1e-13, + 'diis': 8}) + mol = psi4.geometry(moldict["H2O"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + maxiter = 75 + e_conv = 1e-12 + r_conv = 1e-12 + max_diis = 8 + + ccsd = pycc.ccwfn(rhf_wfn, local='CPNO++', local_cutoff=1e-7) + eccsd = ccsd.solve_cc(e_conv, r_conv, maxiter) + + hbar = pycc.cchbar(ccsd) + cclambda = pycc.cclambda(ccsd, hbar) + lccsd = cclambda.solve_lambda(e_conv, r_conv, maxiter, max_diis) + + #Comparing against simulation code + esim = -0.223866820104919 + lsim = -0.21966259490352782 + + assert (abs(esim - eccsd) < 1e-7) + assert (abs(lsim - lccsd) < 1e-7) From 6594d019d8e1654ca6ecb596ad7126fd8c2da7fe Mon Sep 17 00:00:00 2001 From: Jose Marc Madriaga Date: Thu, 11 Apr 2024 12:26:03 -0400 Subject: [PATCH 08/21] modified test_038 --- pycc/tests/test_038_sim_quadresp.py | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/pycc/tests/test_038_sim_quadresp.py b/pycc/tests/test_038_sim_quadresp.py index 92fed71..56135a6 100644 --- a/pycc/tests/test_038_sim_quadresp.py +++ b/pycc/tests/test_038_sim_quadresp.py @@ -94,7 +94,7 @@ def test_PNOpp_ccsd_OR(): #can only compare to itself OR_sim = -14.631284948349 - assert(abs(OR - OR_sim) < 1e-12) + assert(abs(OR - OR_sim) < 1e-10) def test_CPNOpp_ccsd_SHG(): """ H2O Second Harmonic Generation CPNO++-CCSD Test using local filter""" @@ -112,7 +112,8 @@ def test_CPNOpp_ccsd_SHG(): e_conv = 1e-12 r_conv = 1e-12 - cc = pycc.ccwfn(rhf_wfn, local="CPNO++", local_cutoff = 1e-7, filter=True) + #Testing different localization scheme for MOS -> Foster-Boys + cc = pycc.ccwfn(rhf_wfn, local_mos = 'BOYS', local="CPNO++", local_cutoff = 1e-7, filter=True) ecc = cc.solve_cc(e_conv, r_conv) hbar = pycc.cchbar(cc) cclambda = pycc.cclambda(cc, hbar) @@ -129,5 +130,5 @@ def test_CPNOpp_ccsd_SHG(): SHG = resp.hyperpolar() #can only compare to itself - SHG_sim = -18.825960218970 - assert(abs(SHG - SHG_sim) < 1e-12) + SHG_sim = -17.874897845906 + assert(abs(SHG - SHG_sim) < 1e-10) From 1dbd58bf79d632f0b4880727a401a5106bbd6ad8 Mon Sep 17 00:00:00 2001 From: Jose Marc Madriaga Date: Tue, 16 Apr 2024 13:33:36 -0400 Subject: [PATCH 09/21] added omega option to perturbation-aware density --- pycc/ccresponse.py | 4 ++-- pycc/ccwfn.py | 3 ++- pycc/local.py | 8 +++++--- 3 files changed, 9 insertions(+), 6 deletions(-) diff --git a/pycc/ccresponse.py b/pycc/ccresponse.py index 0fc0074..62ff5f0 100644 --- a/pycc/ccresponse.py +++ b/pycc/ccresponse.py @@ -331,7 +331,7 @@ def pert_quadresp(self, omega1, omega2, e_conv=1e-12, r_conv=1e-12, maxiter=200, To Do ----- - Organize to only compute the neccesary perturbed wave functions. For example, + Organize to only compute the neccesary perturbed wave functions. """ #dictionaries for perturbed waves functions @@ -1844,7 +1844,7 @@ def solve_left(self, pertbar, omega, e_conv=1e-12, r_conv=1e-12, maxiter=200, ma ''' Notes ----- - The first-order lambda equations are partition into to two expressions: inhomogeneous (in_Y1 and in_Y2) and homogeneous terms (r_Y1 and r_Y2), + The first-order lambda equations are partition into two expressions: inhomogeneous (in_Y1 and in_Y2) and homogeneous terms (r_Y1 and r_Y2), the inhomogenous terms contains only terms that are not changing over the iterative process of obtaining the solutions for these equations. Therefore, it is computed only once and is called when solving for the homogenous terms. ''' diff --git a/pycc/ccwfn.py b/pycc/ccwfn.py index f0055d0..5ab03ae 100644 --- a/pycc/ccwfn.py +++ b/pycc/ccwfn.py @@ -94,6 +94,7 @@ def __init__(self, scf_wfn, **kwargs): raise Exception("%s is not an allowed local-CC model." % (local)) self.local = local self.local_cutoff = kwargs.pop('local_cutoff', 1e-5) + self.ed_omega = kwargs.pop('omega', 0) valid_local_MOs = ['PIPEK_MEZEY', 'BOYS'] local_MOs = kwargs.pop('local_mos', 'PIPEK_MEZEY') @@ -151,7 +152,7 @@ def __init__(self, scf_wfn, **kwargs): self.H = Hamiltonian(self.ref, self.C, self.C, self.C, self.C) if local is not None: - self.Local = Local(local, self.C, self.nfzc, self.no, self.nv, self.H, self.local_cutoff,self.it2_opt) + self.Local = Local(local, self.C, self.nfzc, self.no, self.nv, self.H, self.local_cutoff,self.it2_opt, self.ed_omega) if filter is not True: self.Local.trans_integrals(self.o, self.v) self.Local.overlaps(self.Local.QL) diff --git a/pycc/local.py b/pycc/local.py index 81a2d7b..73c8905 100644 --- a/pycc/local.py +++ b/pycc/local.py @@ -59,7 +59,7 @@ class Local(object): to run local MP2, uncomment the necessary lines within the _build_"local" functions which are at the end """ - def __init__(self, local, C, nfzc, no, nv, H, cutoff, it2_opt, + def __init__(self, local, C, nfzc, no, nv, H, cutoff, it2_opt, omega, core_cut=5E-2, lindep_cut=1E-6, e_conv=1e-12, @@ -73,6 +73,7 @@ def __init__(self, local, C, nfzc, no, nv, H, cutoff, it2_opt, self.C = C.to_array() self.local = local self.it2_opt = it2_opt + self.omega = omega self.core_cut = core_cut self.lindep_cut = lindep_cut self.e_conv = e_conv @@ -378,11 +379,12 @@ def _build_PNOpp(self): Dijab = eps_occ.reshape(-1,1,1,1) + eps_occ.reshape(-1,1,1) - eps_vir.reshape(-1,1) - eps_vir # initial guess amplitudes - t2 = self.H.ERI[o,o,v,v]/Dijab + t2 = self.H.ERI[o,o,v,v]/(Dijab + self.omega) + # MP2 loop (optional) if self.it2_opt: - self._MP2_loop(t2,self.H.F,self.H.ERI,self.H.L,Dijab) + self._MP2_loop(t2,self.H.F,self.H.ERI,self.H.L,Dijab + self.omega) # Construct the perturbed pair density, Eqn. 10 D = self._pert_pairdensity(t2) From 6f62e4aac9510c87215a0e6f1912682b8af04b3c Mon Sep 17 00:00:00 2001 From: Jose Marc Madriaga Date: Wed, 17 Apr 2024 15:29:08 -0400 Subject: [PATCH 10/21] Mac OS CI only --- .github/workflows/CI.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml index 59c89a1..d5ebc2d 100644 --- a/.github/workflows/CI.yaml +++ b/.github/workflows/CI.yaml @@ -21,7 +21,7 @@ jobs: strategy: fail-fast: true matrix: - os: [macOS-latest, ubuntu-latest] + os: [macOS-latest] python-version: ['3.11'] steps: From bbec0176b8776f978fc261cae70e50e84ecfb865 Mon Sep 17 00:00:00 2001 From: Jose Marc Madriaga Date: Thu, 18 Apr 2024 12:21:06 -0400 Subject: [PATCH 11/21] testing test_038 --- pycc/tests/test_038_sim_quadresp.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pycc/tests/test_038_sim_quadresp.py b/pycc/tests/test_038_sim_quadresp.py index 56135a6..a6e2765 100644 --- a/pycc/tests/test_038_sim_quadresp.py +++ b/pycc/tests/test_038_sim_quadresp.py @@ -93,7 +93,7 @@ def test_PNOpp_ccsd_OR(): #HCl_OR = -19.34209144399 #HCl = -19.342091493471 #can only compare to itself - OR_sim = -14.631284948349 + OR_sim = -14.631284641281 assert(abs(OR - OR_sim) < 1e-10) def test_CPNOpp_ccsd_SHG(): From 8423540726a0b3826f3fdad9b1e55d11268c196e Mon Sep 17 00:00:00 2001 From: Jose Marc Madriaga Date: Thu, 18 Apr 2024 12:48:33 -0400 Subject: [PATCH 12/21] playing around with setup and CI --- .github/workflows/CI.yaml | 1 + setup.py | 6 +++--- 2 files changed, 4 insertions(+), 3 deletions(-) diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml index d5ebc2d..ce6cbca 100644 --- a/.github/workflows/CI.yaml +++ b/.github/workflows/CI.yaml @@ -57,6 +57,7 @@ jobs: export PYTHONPATH=$CONDA_PREFIX/lib:$PYTHONPATH conda env list python -c 'import psi4' + python -c 'import pytorch' - name: Install PyCC and Deps run: | diff --git a/setup.py b/setup.py index a3e9f99..6831a17 100644 --- a/setup.py +++ b/setup.py @@ -35,9 +35,9 @@ install_requires=[ "numpy", "opt_einsum", - "scipy", - "torch" - ], + "scipy"], + # "torch" + #], # Which Python importable modules should be included when your package is installed # Handled automatically by setuptools. Use 'exclude' to prevent some specific From 35b8858bfd0f51772b0b2c3d876d971a73e3dccf Mon Sep 17 00:00:00 2001 From: Jose Marc Madriaga Date: Thu, 18 Apr 2024 12:54:43 -0400 Subject: [PATCH 13/21] modifying CI --- .github/workflows/CI.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml index ce6cbca..0a0481f 100644 --- a/.github/workflows/CI.yaml +++ b/.github/workflows/CI.yaml @@ -49,6 +49,7 @@ jobs: hash -r env conda install psi4 python=${{ matrix.python-version }} -c conda-forge + conda install pytorch ls -l $CONDA - name: Test Psi4 Python Loading @@ -57,7 +58,6 @@ jobs: export PYTHONPATH=$CONDA_PREFIX/lib:$PYTHONPATH conda env list python -c 'import psi4' - python -c 'import pytorch' - name: Install PyCC and Deps run: | From 11fe7c314cdf11746c12b2a2b64422f4be35c221 Mon Sep 17 00:00:00 2001 From: Jose Marc Madriaga Date: Fri, 19 Apr 2024 14:55:47 -0400 Subject: [PATCH 14/21] testing test_038 only --- pycc/tests/__init__.py | 3 - pycc/tests/test_001_pycc.py | 12 -- pycc/tests/test_002_ccsd_energy.py | 41 ------ pycc/tests/test_003_ccsd_lambda.py | 53 -------- pycc/tests/test_004_ccsd_density.py | 59 --------- pycc/tests/test_005_ccsd_t_energy.py | 52 -------- pycc/tests/test_006_rtccsd.py | 72 ----------- pycc/tests/test_007_dipole.py | 58 --------- pycc/tests/test_008_fft.py | 56 -------- pycc/tests/test_009_pade.py | 49 ------- pycc/tests/test_010_denoise.py | 42 ------ pycc/tests/test_010_denoise/ref_010.npy | Bin 8128 -> 0 bytes pycc/tests/test_011_damp.py | 42 ------ pycc/tests/test_011_damp/ref_011.npy | Bin 8128 -> 0 bytes pycc/tests/test_012_FWHM.py | 23 ---- pycc/tests/test_013_pnocc.py | 77 ----------- pycc/tests/test_014_field.py | 77 ----------- pycc/tests/test_015_ints.py | 64 --------- pycc/tests/test_016_chk.py | 108 ---------------- pycc/tests/test_016_chk/chk_5.pk | Bin 3055 -> 0 bytes pycc/tests/test_016_chk/chk_full.pk | Bin 3055 -> 0 bytes pycc/tests/test_016_chk/output.pk | Bin 11261 -> 0 bytes pycc/tests/test_016_chk/output_full.pk | Bin 21963 -> 0 bytes pycc/tests/test_016_chk/ref_016_chk.py | 68 ---------- pycc/tests/test_016_chk/ref_wfn.npy | Bin 11662 -> 0 bytes pycc/tests/test_016_chk/t_out.pk | Bin 158388 -> 0 bytes pycc/tests/test_016_chk/t_out_full.pk | Bin 310558 -> 0 bytes pycc/tests/test_017_ccd.py | 42 ------ pycc/tests/test_018_paocc.py | 108 ---------------- pycc/tests/test_019_localrt.py | 144 --------------------- pycc/tests/test_019_localrt/wfn.npy | Bin 50027 -> 0 bytes pycc/tests/test_020_cc2.py | 75 ----------- pycc/tests/test_021_rk4.py | 99 -------------- pycc/tests/test_022_adap_int.py | 102 --------------- pycc/tests/test_023_ms_int.py | 114 ---------------- pycc/tests/test_024_contract_cpu.py | 102 --------------- pycc/tests/test_025_contract_gpu.py | 103 --------------- pycc/tests/test_026_autocorrelation.py | 78 ----------- pycc/tests/test_027_linresp.py | 82 ------------ pycc/tests/test_028_pnoppcc.py | 78 ----------- pycc/tests/test_029_delta.py | 27 ---- pycc/tests/test_030_sp.py | 92 ------------- pycc/tests/test_031_cc3.py | 89 ------------- pycc/tests/test_032_localccd.py | 124 ------------------ pycc/tests/test_033_localccsd.py | 124 ------------------ pycc/tests/test_034_ccsd_t_density.py | 85 ------------ pycc/tests/test_035_eomccsd.py | 164 ------------------------ pycc/tests/test_036_cpnoppcc.py | 80 ------------ pycc/tests/test_037_quadresp.py | 93 -------------- pycc/tests/test_038_sim_quadresp.py | 83 +----------- 50 files changed, 2 insertions(+), 3042 deletions(-) delete mode 100644 pycc/tests/__init__.py delete mode 100644 pycc/tests/test_001_pycc.py delete mode 100644 pycc/tests/test_002_ccsd_energy.py delete mode 100644 pycc/tests/test_003_ccsd_lambda.py delete mode 100644 pycc/tests/test_004_ccsd_density.py delete mode 100644 pycc/tests/test_005_ccsd_t_energy.py delete mode 100644 pycc/tests/test_006_rtccsd.py delete mode 100644 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delete mode 100644 pycc/tests/test_035_eomccsd.py delete mode 100644 pycc/tests/test_036_cpnoppcc.py delete mode 100644 pycc/tests/test_037_quadresp.py diff --git a/pycc/tests/__init__.py b/pycc/tests/__init__.py deleted file mode 100644 index 325e75d..0000000 --- a/pycc/tests/__init__.py +++ /dev/null @@ -1,3 +0,0 @@ -""" -Empty init file in case you choose a package besides PyTest such as Nose which may look for such a file -""" diff --git a/pycc/tests/test_001_pycc.py b/pycc/tests/test_001_pycc.py deleted file mode 100644 index 4ce6440..0000000 --- a/pycc/tests/test_001_pycc.py +++ /dev/null @@ -1,12 +0,0 @@ -""" -Import test for the pycc package. -""" - -# Import package, test suite, and other packages as needed -import pycc -import pytest -import sys - -def test_pycc_imported(): - """Sample test, will always pass so long as import statement worked""" - assert "pycc" in sys.modules diff --git a/pycc/tests/test_002_ccsd_energy.py b/pycc/tests/test_002_ccsd_energy.py deleted file mode 100644 index 93e6052..0000000 --- a/pycc/tests/test_002_ccsd_energy.py +++ /dev/null @@ -1,41 +0,0 @@ -""" -Test CCSD equation solution using various molecule test cases. -""" - -# Import package, test suite, and other packages as needed -import psi4 -import pycc -import pytest -from ..data.molecules import * - -def test_ccsd_h2o(): - # Psi4 Setup - psi4.set_memory('2 GB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'STO-3G', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'true', - 'e_convergence': 1e-12, - 'd_convergence': 1e-12, - 'r_convergence': 1e-12, - 'diis': 1}) - mol = psi4.geometry(moldict["H2O"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - maxiter = 75 - e_conv = 1e-12 - r_conv = 1e-12 - - ccsd = pycc.ccwfn(rhf_wfn) - eccsd = ccsd.solve_cc(e_conv,r_conv,maxiter) - epsi4 = -0.070616830152761 - assert (abs(epsi4 - eccsd) < 1e-11) - - # cc-pVDZ basis set - psi4.set_options({'basis': 'cc-pVDZ'}) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - ccsd = pycc.ccwfn(rhf_wfn) - eccsd = ccsd.solve_cc(e_conv,r_conv,maxiter) - epsi4 = -0.222029814166783 - assert (abs(epsi4 - eccsd) < 1e-11) diff --git a/pycc/tests/test_003_ccsd_lambda.py b/pycc/tests/test_003_ccsd_lambda.py deleted file mode 100644 index f3ee6d8..0000000 --- a/pycc/tests/test_003_ccsd_lambda.py +++ /dev/null @@ -1,53 +0,0 @@ -""" -Test CCSD Lambda equation solution using various molecule test cases. -""" - -# Import package, test suite, and other packages as needed -import psi4 -import pycc -import pytest -from ..data.molecules import * - - -def test_lambda_ccsd_h2o(): - """H2O STO-3G""" - # Psi4 Setup - psi4.set_memory('2 GB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'STO-3G', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'true', - 'e_convergence': 1e-12, - 'd_convergence': 1e-12, - 'r_convergence': 1e-12, - 'diis': 1}) - mol = psi4.geometry(moldict["H2O"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - maxiter = 75 - e_conv = 1e-12 - r_conv = 1e-12 - - ccsd = pycc.ccwfn(rhf_wfn) - eccsd = ccsd.solve_cc(e_conv, r_conv) - hbar = pycc.cchbar(ccsd) - cclambda = pycc.cclambda(ccsd, hbar) - lccsd = cclambda.solve_lambda(e_conv, r_conv) - epsi4 = -0.070616830152761 - lpsi4 = -0.068826452648939 - assert (abs(epsi4 - eccsd) < 1e-11) - assert (abs(lpsi4 - lccsd) < 1e-11) - - # cc-pVDZ basis set - psi4.set_options({'basis': 'cc-pVDZ'}) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - ccsd = pycc.ccwfn(rhf_wfn) - eccsd = ccsd.solve_cc(e_conv,r_conv,maxiter) - hbar = pycc.cchbar(ccsd) - cclambda = pycc.cclambda(ccsd, hbar) - lccsd = cclambda.solve_lambda(e_conv, r_conv) - epsi4 = -0.222029814166783 - lpsi4 = -0.217838951550509 - assert (abs(epsi4 - eccsd) < 1e-11) - assert (abs(lpsi4 - lccsd) < 1e-11) diff --git a/pycc/tests/test_004_ccsd_density.py b/pycc/tests/test_004_ccsd_density.py deleted file mode 100644 index cd1c23c..0000000 --- a/pycc/tests/test_004_ccsd_density.py +++ /dev/null @@ -1,59 +0,0 @@ - -""" -Test CCSD density equations using various molecule test cases. -""" - -# Import package, test suite, and other packages as needed -import psi4 -import pycc -import pytest -from ..data.molecules import * - - -def test_density_ccsd_h2o(): - """H2O""" - # Psi4 Setup - psi4.set_memory('2 GB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'STO-3G', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'true', - 'e_convergence': 1e-12, - 'd_convergence': 1e-12, - 'r_convergence': 1e-12, - 'diis': 1}) - mol = psi4.geometry(moldict["H2O"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - maxiter = 75 - e_conv = 1e-12 - r_conv = 1e-12 - - ccsd = pycc.ccwfn(rhf_wfn) - eccsd = ccsd.solve_cc(e_conv, r_conv) - hbar = pycc.cchbar(ccsd) - cclambda = pycc.cclambda(ccsd, hbar) - lccsd = cclambda.solve_lambda(e_conv, r_conv) - epsi4 = -0.070616830152761 - lpsi4 = -0.068826452648939 - ccdensity = pycc.ccdensity(ccsd, cclambda) - ecc_density = ccdensity.compute_energy() - assert (abs(epsi4 - eccsd) < 1e-11) - assert (abs(lpsi4 - lccsd) < 1e-11) - assert (abs(epsi4 - ecc_density) < 1e-11) - - psi4.set_options({'basis': 'cc-pVDZ'}) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - ccsd = pycc.ccwfn(rhf_wfn) - eccsd = ccsd.solve_cc(e_conv, r_conv) - hbar = pycc.cchbar(ccsd) - cclambda = pycc.cclambda(ccsd, hbar) - lccsd = cclambda.solve_lambda(e_conv, r_conv) - epsi4 = -0.222029814166783 - lpsi4 = -0.217838951550509 - ccdensity = pycc.ccdensity(ccsd, cclambda) - ecc_density = ccdensity.compute_energy() - assert (abs(epsi4 - eccsd) < 1e-11) - assert (abs(lpsi4 - lccsd) < 1e-11) - assert (abs(epsi4 - ecc_density) < 1e-11) diff --git a/pycc/tests/test_005_ccsd_t_energy.py b/pycc/tests/test_005_ccsd_t_energy.py deleted file mode 100644 index f14a8af..0000000 --- a/pycc/tests/test_005_ccsd_t_energy.py +++ /dev/null @@ -1,52 +0,0 @@ -""" -Test CCSD equation solution using various molecule test cases. -""" - -# Import package, test suite, and other packages as needed -import psi4 -import pycc -import pytest -from ..data.molecules import * -from ..cctriples import t_vikings, t_vikings_inverted, t_tjl - -def test_ccsd_t_h2o(): - """H2O cc-pVDZ""" - # Psi4 Setup - psi4.set_memory('2 GB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'STO-3G', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'true', - 'e_convergence': 1e-12, - 'd_convergence': 1e-12, - 'r_convergence': 1e-12, - 'diis': 1}) - mol = psi4.geometry(moldict["H2O"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - maxiter = 75 - e_conv = 1e-12 - r_conv = 1e-12 - - cc = pycc.ccwfn(rhf_wfn, model='ccsd(t)') - eccsd = cc.solve_cc(e_conv,r_conv,maxiter) - et_vik_ijk = t_vikings(cc) - et_vik_abc = t_vikings_inverted(cc) - et_tjl = t_tjl(cc) - epsi4 = -0.000099957499645 - assert (abs(epsi4 - et_vik_ijk) < 1e-11) - assert (abs(epsi4 - et_vik_abc) < 1e-11) - assert (abs(epsi4 - et_tjl) < 1e-11) - - psi4.set_options({'basis': 'cc-pVDZ'}) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - cc = pycc.ccwfn(rhf_wfn, model='ccsd(t)') - eccsd = cc.solve_cc(e_conv,r_conv,maxiter) - et_vik_ijk = t_vikings(cc) - et_vik_abc = t_vikings_inverted(cc) - et_tjl = t_tjl(cc) - epsi4 = -0.003861236558801 - assert (abs(epsi4 - et_vik_ijk) < 1e-11) - assert (abs(epsi4 - et_vik_abc) < 1e-11) - assert (abs(epsi4 - et_tjl) < 1e-11) diff --git a/pycc/tests/test_006_rtccsd.py b/pycc/tests/test_006_rtccsd.py deleted file mode 100644 index 98cda54..0000000 --- a/pycc/tests/test_006_rtccsd.py +++ /dev/null @@ -1,72 +0,0 @@ -""" -Test RT-CCSD propagation on He atom. -""" - -# Import package, test suite, and other packages as needed -import psi4 -import pycc -import pytest -from scipy.integrate import complex_ode as ode -from pycc.rt.lasers import sine_square_laser -from ..data.molecules import * - -def test_rtcc_he_cc_pvdz(): - """He cc-pVDZ""" - psi4.set_memory('2 GiB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pVDZ', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-13, - 'd_convergence': 1e-13, - 'r_convergence': 1e-13, - 'diis': 1}) - mol = psi4.geometry(moldict["He"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - e_conv = 1e-13 - r_conv = 1e-13 - - cc = pycc.ccwfn(rhf_wfn) - ecc = cc.solve_cc(e_conv, r_conv) - - hbar = pycc.cchbar(cc) - - cclambda = pycc.cclambda(cc, hbar) - lecc = cclambda.solve_lambda(e_conv, r_conv) - - ccdensity = pycc.ccdensity(cc, cclambda) - - # Sine squared pulse (a.u.) - F_str = 1.0 - omega = 2.87 - tprime = 5.0 - V = sine_square_laser(F_str, omega, tprime) - - # RT-CC Setup - phase = 0 - t0 = 0 - tf = 1.0 - h = 0.01 - rtcc = pycc.rtcc(cc, cclambda, ccdensity, V) - y0 = rtcc.collect_amps(cc.t1, cc.t2, cclambda.l1, cclambda.l2, phase).astype('complex128') - ODE = ode(rtcc.f).set_integrator('vode',atol=1e-13,rtol=1e-13) - ODE.set_initial_value(y0, t0) - - t1, t2, l1, l2, phase = rtcc.extract_amps(y0) - mu0_x, mu0_y, mu0_z = rtcc.dipole(t1, t2, l1, l2) - ecc0 = rtcc.lagrangian(t0, t1, t2, l1, l2) - - mu_z_ref = 0.008400738202694 # a.u. - - while ODE.successful() and ODE.t < tf: - y = ODE.integrate(ODE.t+h) - t = ODE.t - t1, t2, l1, l2, phase = rtcc.extract_amps(y) - mu_x, mu_y, mu_z = rtcc.dipole(t1, t2, l1, l2) - ecc = rtcc.lagrangian(t, t1, t2, l1, l2) - - print(mu_z) - assert (abs(mu_z_ref - mu_z.real) < 1e-10) - diff --git a/pycc/tests/test_007_dipole.py b/pycc/tests/test_007_dipole.py deleted file mode 100644 index e805667..0000000 --- a/pycc/tests/test_007_dipole.py +++ /dev/null @@ -1,58 +0,0 @@ -""" -Test CCSD electric and magnetic dipole on H2 dimer. -""" - -# Import package, test suite, and other packages as needed -import psi4 -import pycc -import pytest -import numpy as np -from ..data.molecules import * - -def test_dipole_h2_2_cc_pvdz(): - """H4 cc-pVDZ""" - psi4.set_memory('2 GiB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pVDZ', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-13, - 'd_convergence': 1e-13, - 'r_convergence': 1e-13, - 'diis': 1}) - mol = psi4.geometry(moldict["(H2)_2"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - e_conv = 1e-13 - r_conv = 1e-13 - - cc = pycc.ccwfn(rhf_wfn) - ecc = cc.solve_cc(e_conv, r_conv) - - hbar = pycc.cchbar(cc) - - cclambda = pycc.cclambda(cc, hbar) - lecc = cclambda.solve_lambda(e_conv, r_conv) - - ccdensity = pycc.ccdensity(cc, cclambda) - - # no laser - rtcc = pycc.rtcc(cc, cclambda, ccdensity, None, magnetic = True) - y0 = rtcc.collect_amps(cc.t1, cc.t2, cclambda.l1, cclambda.l2, ecc).astype('complex128') - t1, t2, l1, l2, phase = rtcc.extract_amps(y0) - - ref = np.array([0, 0, -0.0007395036977002]) # computed by removing SCF from original ref - - mu_x, mu_y, mu_z = rtcc.dipole(t1, t2, l1, l2) - - assert (abs(ref[0] - mu_x) < 1E-10) - assert (abs(ref[1] - mu_y) < 1E-10) - assert (abs(ref[2] - mu_z) < 1E-10) - - ref = [0, 0, -2.3037968376087573E-5] - m_x, m_y, m_z = rtcc.dipole(t1, t2, l1, l2, magnetic = True) - - assert (abs(ref[0]*1.0j - m_x) < 1E-10) - assert (abs(ref[1]*1.0j - m_y) < 1E-10) - assert (abs(ref[2]*1.0j - m_z) < 1E-10) diff --git a/pycc/tests/test_008_fft.py b/pycc/tests/test_008_fft.py deleted file mode 100644 index b78c516..0000000 --- a/pycc/tests/test_008_fft.py +++ /dev/null @@ -1,56 +0,0 @@ -""" -FFT test for the real-time submodule. -""" - -# Import package, test suite, and other packages as needed -from pycc.rt.utils import FT -from scipy.fft import fft,fftfreq -import pytest -import numpy as np - -def test_ft(): - np.random.seed(7) - y = np.random.rand(500) - - w,i = FT(y) - - # rt.FT returns only the symmetric part - i_ref = fft(y)[1:500//2] - w_ref = fftfreq(500)[1:500//2] * 2*np.pi - - assert np.allclose(w, w_ref) - assert np.allclose(i, i_ref) - -def test_ft_norm(): - np.random.seed(10) - y = np.random.rand(500) - - w,i = FT(y,norm=True) - - w_ref = fftfreq(500)[1:500//2] * 2*np.pi - i_ref = fft(y)[1:500//2] - - # norm handles real and imaginary normalization separately - re = np.real(i_ref) / np.abs(np.real(i_ref)).max() - im = np.imag(i_ref) / np.abs(np.imag(i_ref)).max() - i_ref = (re + im*1j) - - assert np.abs((np.abs(np.real(i)).max() - 1)) < 1E-8 - assert np.abs((np.abs(np.imag(i)).max() - 1)) < 1E-8 - assert np.allclose(w, w_ref) - assert np.allclose(i, i_ref) - -def test_ft_sanity(): - '''given enough points, FFT[sin(t) + cos(3t)] should have one real and imaginary - peak at 1 and 3, respectively, but numerically there will be slight errors''' - t = np.linspace(0,2*np.pi*100,10000) - y = np.sin(t) + np.cos(3*t) - dt = t[-1] - t[-2] - - w, i = FT(y,dt=dt,norm=True) - - re_max = np.argmax(np.abs(np.real(i))) - im_max = np.argmax(np.abs(np.imag(i))) - - assert (w[re_max] - 3) < 1E-4 - assert (w[im_max] - 1) < 1E-4 diff --git a/pycc/tests/test_009_pade.py b/pycc/tests/test_009_pade.py deleted file mode 100644 index 8a42618..0000000 --- a/pycc/tests/test_009_pade.py +++ /dev/null @@ -1,49 +0,0 @@ -""" -Test real-time module Padé approximant to a Fourier series. -""" - -# Import package, test suite, and other packages as needed -from pycc.rt.utils import Pade,damp -import pytest -import numpy as np - -def test_pade_sanity(): - """Padé should find correct peaks for sin(2t) + cos(4t) - iff damped""" - t = np.linspace(0,2*np.pi*20,1000) - y = np.sin(2*t) + np.cos(4*t) - dt = t[-1] - t[-2] - - p = Pade(damp(y,dt,50),dt=dt) - p.build() - - w = np.linspace(0,10,101) - i = p.approx(w,norm=True) - - re_max = np.argmax(np.abs(np.real(i))) - im_max = np.argmax(np.abs(np.imag(i))) - - assert np.real(i)[re_max] == 1 - assert np.imag(i)[im_max] == -1 - assert (w[re_max] - 4) < 1E-4 - assert (w[im_max] - 2) < 1E-4 - -@pytest.mark.xfail -def test_pade_sanity_xfail(): - """Padé should find correct peaks for sin(2t) + cos(4t) - iff damped""" - t = np.linspace(0,2*np.pi*20,1000) - y = np.sin(2*t) + np.cos(4*t) - dt = t[-1] - t[-2] - - p = Pade(y,dt=dt) - p.build() - - w = np.linspace(0,10,101) - i = p.approx(w,norm=True) - - re_max = np.argmax(np.abs(np.real(i))) - im_max = np.argmax(np.abs(np.imag(i))) - - assert (w[re_max] - 4) < 1E-4 - assert (w[im_max] - 2) < 1E-4 diff --git a/pycc/tests/test_010_denoise.py b/pycc/tests/test_010_denoise.py deleted file mode 100644 index 747ea7a..0000000 --- a/pycc/tests/test_010_denoise.py +++ /dev/null @@ -1,42 +0,0 @@ -# Import required packages -import numpy as np -import pytest -import os -from pycc.rt.utils import denoise -from pytest import fixture -from distutils import dir_util - -@fixture -def datadir(tmpdir, request): - ''' - from: https://stackoverflow.com/a/29631801 - Fixture responsible for searching a folder with the same name of test - module and, if available, moving all contents to a temporary directory so - tests can use them freely. - ''' - filename = request.module.__file__ - test_dir, _ = os.path.splitext(filename) - - if os.path.isdir(test_dir): - dir_util.copy_tree(test_dir, str(tmpdir)) - else: - raise FileNotFoundError("Test folder not found.") - - return tmpdir - -def test_denoise(datadir): - # Define function - np.random.seed(10) - timestep = 0.001 - t = np.arange(0, 1, timestep) - f = np.cos(2*np.pi*12*t) + np.sin(2*np.pi*50*t) - f = f + np.random.randn(len(t)) - - ref_file = datadir.join(f"ref_010.npy") - ref_array = np.load(str(ref_file)) - - test_array = denoise(f, 100, timestep) - - assert len(test_array) != 0, "The test array is empty" - assert len(test_array) == len(ref_array), "The test array is of a different length than the valid array" - assert np.allclose(ref_array, test_array), "The test and valid array are not equal" diff --git a/pycc/tests/test_010_denoise/ref_010.npy b/pycc/tests/test_010_denoise/ref_010.npy deleted file mode 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distutils import dir_util - -@fixture -def datadir(tmpdir, request): - ''' - from: https://stackoverflow.com/a/29631801 - Fixture responsible for searching a folder with the same name of test - module and, if available, moving all contents to a temporary directory so - tests can use them freely. - ''' - filename = request.module.__file__ - test_dir, _ = os.path.splitext(filename) - - if os.path.isdir(test_dir): - dir_util.copy_tree(test_dir, str(tmpdir)) - else: - raise FileNotFoundError("Test folder not found.") - - return tmpdir - -def test_damp(datadir): - #Define function - np.random.seed(10) - timestep = 0.001 - t = np.arange(0, 1, timestep) - f = np.cos(2*np.pi*12*t) + np.sin(2*np.pi*50*t) - f = f + np.random.randn(len(t)) - - ref_file = datadir.join(f"ref_011.npy") - ref_array = np.load(str(ref_file)) - - test_array = damp(f, timestep, 150) - - assert len(test_array) != 0, "The test array was empty" - assert len(test_array) == len(ref_array), "The length of the test and the valid array are not equal" - assert np.allclose(ref_array, test_array), "The test and valid array are not equal" diff --git a/pycc/tests/test_011_damp/ref_011.npy b/pycc/tests/test_011_damp/ref_011.npy deleted file mode 100644 index 80e794e20fcb560f225841cc05d1b6ff5eff08cd..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 8128 zcmbVQ_dnL(|GsUqN>-)l9ifRRBc3l5Nu(l#P)3RDmIf7yqR>*Pgp`bAWIb;qJ9}ks zZu7qFeSduah41<8JkKxZoagnpp4WAS>Ko}9m@<%Vkh~;qY~3%rNh*s;9<@`H+$Sb! z=j`U;W_{h#+0DlG|LR)Sj_$VWb@waQF1G7?DOnjAnSIjx#O{gxf7b>Qp;#{%$4KyX zGTo%?B@sX6H>fU^L_yX3?YUvQ6$lq(mQOmuOc?m@d6RWv8U|0wZ!{h!5ovEWSw?%W zz_M#PnKgC}Y$yWf+Z4t@$mDD6;Wtxod5fRJyKRe5d0394X=EG)%U>MyZyW~tl*`r4 zc7L(6jq|XjFB!cPMUP+qxs2DvRx2!fTTqZY$Z;Zv2K8qC&qA4I@cI|qO#z?Ru>8=$ zcLfsjc-F-$`QXE0*w(^-41k>&;QKDEd1VzuAJrSR4KWf9{iEFn+y|iG@&4P~|E+-S zPVv;(b7g2;ZNdJDy9w@*JdC8K#_){Wp~W}#3ut!wn&{cX)A-9EP*?gBiLAfZPS7H= z6I-oLzFX*DLRq?z$j6KG=pUf>yZQ%-%o83-bQjg(yNrdW@1;p(Cfn`bMUOV3tf!C5 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jHqv^HDi#uTd3Sw^+!jTka8{dY07A{AMdcwS2Q0 z+kav~Kvmi-%GzsG#d?do;nP`Bw}>uARVv!|dk;g^e9sRVHE18G*A{kz@tt(+$$Lu6 zP?Z$@tCXV9C^zwTh#xTL<0WXEIpgrQ+C^{OCV*+spV`#GnGL z7f*>_InfB_Dl5n8b1|BW{QM>8z;a%-_3sm*S`b#5tOWB*BnZ|P9d@fNnU_FVxs{yQ zLi_bg28%;yz+;adEqdL|umB5PxtPylQ9jB@qAUlsNX}l!Vt3y7mbsEjT(RDLS$_m} zf)w2&Yd#mDEdA`yeD2#}f7|l;7q%~FsOxO0bm0qNxk#PCJ~6yxF Yu1M4E`Ewqd-veo7i5zC`ia5&t4_Ey%i2wiq diff --git a/pycc/tests/test_016_chk/ref_016_chk.py b/pycc/tests/test_016_chk/ref_016_chk.py deleted file mode 100644 index 5387f4c..0000000 --- a/pycc/tests/test_016_chk/ref_016_chk.py +++ /dev/null @@ -1,68 +0,0 @@ -""" -Test checkpointing for rt propagation -Script to generate the 0-5.1au checkpoint and -the "full" propagation reference data - -To re-generate reference data, first run full = True, then full = False -""" -full = False - -# Import package, test suite, and other packages as needed -import psi4 -import pycc -import pickle as pk -import numpy as np -from pycc.rt.integrators import rk2 -from pycc.rt.lasers import gaussian_laser -from pycc.data.molecules import * - -# run cc -psi4.set_memory('600MB') -psi4.core.set_output_file('output.dat', False) -psi4.set_options({'basis': 'cc-pVDZ', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-8, - 'd_convergence': 1e-8, - 'r_convergence': 1e-8, - 'diis': 8}) -mol = psi4.geometry(moldict["H2"]) -if full: - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) -else: - rhf_wfn = psi4.core.Wavefunction.from_file('ref_wfn') -e_conv = 1e-8 -r_conv = 1e-8 -cc = pycc.ccwfn(rhf_wfn) -ecc = cc.solve_cc(e_conv, r_conv) -hbar = pycc.cchbar(cc) -cclambda = pycc.cclambda(cc, hbar) -lecc = cclambda.solve_lambda(e_conv, r_conv) -ccdensity = pycc.ccdensity(cc, cclambda) - -# narrow Gaussian pulse -F_str = 0.001 -sigma = 0.01 -center = 0.05 -V = gaussian_laser(F_str, 0, sigma, center=center) - -# RTCC -# use tf = 5 to generate checkpoint file -h = 0.1 -ti = 0 -if full: - tf = 10 -else: - tf = 5 -rtcc = pycc.rtcc(cc,cclambda,ccdensity,V,magnetic=True,kick='z') -y0 = rtcc.collect_amps(cc.t1,cc.t2,cclambda.l1,cclambda.l2).astype('complex128') -ODE = rk2(h) - -# if full: run entire propagation, save amps / props / rhf wfn -if full: - ret, ret_t = rtcc.propagate(ODE, y0, tf, ti=ti, ref=False, chk=True, tchk=1, - cfile="chk_full.pk", ofile="output_full.pk",tfile="t_out_full.pk",k=2) -else: - ret, ret_t = rtcc.propagate(ODE, y0, tf, ti=ti, ref=False, chk=True, tchk=1, - cfile="chk_5.pk",k=2) diff --git a/pycc/tests/test_016_chk/ref_wfn.npy b/pycc/tests/test_016_chk/ref_wfn.npy deleted file mode 100644 index fee12277d860b9ec8d4e026a4a552d098f7f0821..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 11662 zcmeHNX;>7;79B(s5ph@C;zaWVMG2@Rtr=~QO&mlVK?fs&nW2GEW~rVYlptyZQDRhr z8lS!-ZZQORP0&F{8`l^$ZqdYr=YqT962&zxue!VLC{E1sy)XZ0Kk4qOTc^%Fr*0>o z+}SblgJTn1WSO#TpA^QTV}1I{eZ~**=`Qz4HL)D4F(#SV6h;`1&}3K`JZ?$Xm>K-; 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a/pycc/tests/test_020_cc2.py b/pycc/tests/test_020_cc2.py deleted file mode 100644 index 741f1a0..0000000 --- a/pycc/tests/test_020_cc2.py +++ /dev/null @@ -1,75 +0,0 @@ -""" -Test CC2 equation solution using various molecule test cases. -""" - -# Import package, test suite, and other packages as needed -import psi4 -import pycc -import pytest -from ..data.molecules import * - -def test_cc2_h2o(): - # Psi4 Setup - psi4.set_memory('2 GB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pVDZ', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-12, - 'd_convergence': 1e-12, - 'r_convergence': 1e-12, - 'diis': 1}) - mol = psi4.geometry(moldict["H2O"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - maxiter = 75 - e_conv = 1e-12 - r_conv = 1e-12 - cc = pycc.ccwfn(rhf_wfn, model='CC2') - ecc = cc.solve_cc(e_conv,r_conv,maxiter) - epsi4 = -0.215857544656 - assert (abs(epsi4 - ecc) < 1e-11) - - hbar = pycc.cchbar(cc) - cclambda = pycc.cclambda(cc, hbar) - lcc = cclambda.solve_lambda(e_conv, r_conv) - lcc_psi4 = -0.215765740373555 - assert(abs(lcc - lcc_psi4) < 1e-11) - - ccdensity = pycc.ccdensity(cc, cclambda) - ecc = ccdensity.compute_energy() - assert (abs(epsi4 - ecc) < 1e-11) - -def test_cc2_h2(): - # Psi4 Setup - psi4.set_memory('2 GB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pVDZ', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-12, - 'd_convergence': 1e-12, - 'r_convergence': 1e-12, - 'diis': 1}) - mol = psi4.geometry(moldict["H2"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - maxiter = 75 - e_conv = 1e-12 - r_conv = 1e-12 - cc = pycc.ccwfn(rhf_wfn, model='CC2') - ecc = cc.solve_cc(e_conv,r_conv,maxiter) - epsi4 = -0.026445902512140185 - assert (abs(epsi4 - ecc) < 1e-11) - - hbar = pycc.cchbar(cc) - cclambda = pycc.cclambda(cc, hbar) - lcc = cclambda.solve_lambda(e_conv, r_conv) - lcc_psi4 = -0.026443139737993 - assert(abs(lcc - lcc_psi4) < 1e-11) - - ccdensity = pycc.ccdensity(cc, cclambda) - ecc = ccdensity.compute_energy() - assert (abs(epsi4 - ecc) < 1e-11) \ No newline at end of file diff --git a/pycc/tests/test_021_rk4.py b/pycc/tests/test_021_rk4.py deleted file mode 100644 index 1e297fe..0000000 --- a/pycc/tests/test_021_rk4.py +++ /dev/null @@ -1,99 +0,0 @@ -""" -Test RT-CCSD propagation with RK4 integrator on water molecule. -""" - -# Import package, test suite, and other packages as needed -import psi4 -import numpy as np -import pycc -import pytest -from pycc.rt.integrators import rk4 -from pycc.rt.lasers import gaussian_laser -from ..data.molecules import * - - -def test_rtcc_water_cc_pvdz(): - """H2O cc-pVDZ""" - psi4.set_memory('2 GiB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pVDZ', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-13, - 'd_convergence': 1e-13, - 'r_convergence': 1e-13, - 'diis': 1}) - mol = psi4.geometry(moldict["H2O"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - e_conv = 1e-13 - r_conv = 1e-13 - - cc = pycc.ccwfn(rhf_wfn) - ecc = cc.solve_cc(e_conv, r_conv) - - hbar = pycc.cchbar(cc) - - cclambda = pycc.cclambda(cc, hbar) - lecc = cclambda.solve_lambda(e_conv, r_conv) - - ccdensity = pycc.ccdensity(cc, cclambda) - - # Gaussian pulse (a.u.) - F_str = 0.01 - omega = 0 - sigma = 0.01 - center = 0.05 - V = gaussian_laser(F_str, omega, sigma, center) - - # RT-CC Setup - phase = 0 - t0 = 0 - tf = 0.1 - h = 0.01 - t = t0 - rtcc = pycc.rtcc(cc, cclambda, ccdensity, V) - y0 = rtcc.collect_amps(cc.t1, cc.t2, cclambda.l1, cclambda.l2, phase).astype('complex128') - y = y0 - ODE = rk4(h) - t1, t2, l1, l2, phase = rtcc.extract_amps(y0) - mu0_x, mu0_y, mu0_z = rtcc.dipole(t1, t2, l1, l2) - ecc0 = rtcc.lagrangian(t0, t1, t2, l1, l2) - - # For saving data at each time step. - """ - dip_x = [] - dip_y = [] - dip_z = [] - time_points = [] - dip_x.append(mu0_x) - dip_y.append(mu0_y) - dip_z.append(mu0_z) - time_points.append(t) - """ - - while t < tf: - y = ODE(rtcc.f, t, y) - t += h - t1, t2, l1, l2, phase = rtcc.extract_amps(y) - mu_x, mu_y, mu_z = rtcc.dipole(t1, t2, l1, l2) - ecc = rtcc.lagrangian(t, t1, t2, l1, l2) - """ - dip_x.append(mu_x) - dip_y.append(mu_y) - dip_z.append(mu_z) - time_points.append(t) - """ - - print(mu_z) - mu_z_ref = -0.0780067603267549 # computed by removing SCF from original ref - assert (abs(mu_z_ref - mu_z.real) < 1e-4) - - #return (dip_x, dip_y, dip_z, time_points) - -#dip = test_rtcc_water_cc_pvdz() -#np.savez('h2o_F_0.01_h_0.01_t_1_rk4', dip_x=dip[0], dip_y=dip[1], dip_z=dip[2], time_points=dip[3]) - - - diff --git a/pycc/tests/test_022_adap_int.py b/pycc/tests/test_022_adap_int.py deleted file mode 100644 index 4cf520a..0000000 --- a/pycc/tests/test_022_adap_int.py +++ /dev/null @@ -1,102 +0,0 @@ -""" -Test RT-CCSD propagation with Cash-Karp integrator (adaptive) on water molecule. -""" - -# Import package, test suite, and other packages as needed -import psi4 -import numpy as np -import pycc -import pytest -from pycc.rt.integrators import ck -from pycc.rt.lasers import gaussian_laser -from ..data.molecules import * - - -def test_rtcc_water_cc_pvdz(): - """H2O cc-pVDZ""" - psi4.set_memory('2 GiB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pVDZ', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-13, - 'd_convergence': 1e-13, - 'r_convergence': 1e-13, - 'diis': 1}) - mol = psi4.geometry(moldict["H2O"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - e_conv = 1e-13 - r_conv = 1e-13 - - cc = pycc.ccwfn(rhf_wfn) - ecc = cc.solve_cc(e_conv, r_conv) - - hbar = pycc.cchbar(cc) - - cclambda = pycc.cclambda(cc, hbar) - lecc = cclambda.solve_lambda(e_conv, r_conv) - - ccdensity = pycc.ccdensity(cc, cclambda) - - # Gaussian pulse (a.u.) - F_str = 0.01 - omega = 0 - sigma = 0.01 - center = 0.05 - V = gaussian_laser(F_str, omega, sigma, center) - - # RT-CC Setup - phase = 0 - t0 = 0 - tf = 1 - h = 0.01 - t = t0 - rtcc = pycc.rtcc(cc, cclambda, ccdensity, V) - y0 = rtcc.collect_amps(cc.t1, cc.t2, cclambda.l1, cclambda.l2, phase).astype('complex128') - y = y0 - # Setting for the adaptive integrator - maxiter = 10 - yconv = 1e-7 - ODE = ck(maxiter, yconv) - t1, t2, l1, l2, phase = rtcc.extract_amps(y0) - mu0_x, mu0_y, mu0_z = rtcc.dipole(t1, t2, l1, l2) - ecc0 = rtcc.lagrangian(t0, t1, t2, l1, l2) - - # For saving data at each time step. - """ - dip_x = [] - dip_y = [] - dip_z = [] - time_points = [] - dip_x.append(mu0_x) - dip_y.append(mu0_y) - dip_z.append(mu0_z) - time_points.append(t) - """ - - while t < tf: - (y, h_old, h) = ODE(rtcc.f, t, y, h) - t += h_old - t1, t2, l1, l2, phase = rtcc.extract_amps(y) - mu_x, mu_y, mu_z = rtcc.dipole(t1, t2, l1, l2) - ecc = rtcc.lagrangian(t, t1, t2, l1, l2) - """ - dip_x.append(mu_x) - dip_y.append(mu_y) - dip_z.append(mu_z) - time_points.append(t) - """ - - print(mu_z) - mu_z_ref = -0.0780067603267549 # computed by removing SCF from original ref - assert (abs(mu_z_ref - mu_z.real) < 1e-3) - - #return (dip_x, dip_y, dip_z, time_points) - -#dip = test_rtcc_water_cc_pvdz() -#np.savez('h2o_F_0.01_h_0.01_t_1_rk4', dip_x=dip[0], dip_y=dip[1], dip_z=dip[2], time_points=dip[3]) - - - diff --git a/pycc/tests/test_023_ms_int.py b/pycc/tests/test_023_ms_int.py deleted file mode 100644 index b48f477..0000000 --- a/pycc/tests/test_023_ms_int.py +++ /dev/null @@ -1,114 +0,0 @@ -""" -Test RT-CCSD propagation with mixed-step-size integrator on water molecule. -This method is designed for a strong external field. -""" - -# Import package, test suite, and other packages as needed -import psi4 -import numpy as np -import pycc -import pytest -from pycc.rt.integrators import rk4 -from pycc.rt.lasers import gaussian_laser -from ..data.molecules import * - - -def test_rtcc_water_cc_pvdz(): - """H2O cc-pVDZ""" - psi4.set_memory('2 GiB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pVDZ', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-13, - 'd_convergence': 1e-13, - 'r_convergence': 1e-13, - 'diis': 1}) - mol = psi4.geometry(moldict["H2O"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - e_conv = 1e-13 - r_conv = 1e-13 - - cc = pycc.ccwfn(rhf_wfn) - ecc = cc.solve_cc(e_conv, r_conv) - - hbar = pycc.cchbar(cc) - - cclambda = pycc.cclambda(cc, hbar) - lecc = cclambda.solve_lambda(e_conv, r_conv) - - ccdensity = pycc.ccdensity(cc, cclambda) - - # Gaussian pulse (a.u.) - F_str = 100 - omega = 0 - # The pulse is chosen to be thinner for less time steps with h_small(see below). - sigma = 0.0001 - center = 0.0005 - V = gaussian_laser(F_str, omega, sigma, center) - # Cutoff for the field to decide which step size is used - e_field = 1e-7 - - # RT-CC Setup - phase = 0 - t0 = 0 - tf = 0.1 - h_small = 1e-5 - h = 0.01 - t = t0 - rtcc = pycc.rtcc(cc, cclambda, ccdensity, V) - y0 = rtcc.collect_amps(cc.t1, cc.t2, cclambda.l1, cclambda.l2, phase).astype('complex128') - y = y0 - ODE1 = rk4(h_small) - ODE2 = rk4(h) - t1, t2, l1, l2, phase = rtcc.extract_amps(y0) - mu0_x, mu0_y, mu0_z = rtcc.dipole(t1, t2, l1, l2) - ecc0 = rtcc.lagrangian(t0, t1, t2, l1, l2) - - #mu_z_ref = 0.008400738202694 # a.u. - - # For saving data at each time step. - """ - dip_x = [] - dip_y = [] - dip_z = [] - time_points = [] - dip_x.append(mu0_x) - dip_y.append(mu0_y) - dip_z.append(mu0_z) - time_points.append(t) - """ - - while t < tf: - # When the field is on - if V(t) > e_field: - y = ODE1(rtcc.f, t, y) - h_i = h_small - # When the field is off - else: - y = ODE2(rtcc.f, t, y) - h_i = h - t += h_i - t1, t2, l1, l2, phase = rtcc.extract_amps(y) - mu_x, mu_y, mu_z = rtcc.dipole(t1, t2, l1, l2) - ecc = rtcc.lagrangian(t, t1, t2, l1, l2) - """ - dip_x.append(mu_x) - dip_y.append(mu_y) - dip_z.append(mu_z) - time_points.append(t) - """ - - print(mu_z) - mu_z_ref = -0.0780067603267549 # computed by removing SCF from original ref - assert (abs(mu_z_ref - mu_z.real) < 1e-1) - - #return (dip_x, dip_y, dip_z, time_points) - -#dip = test_rtcc_water_cc_pvdz() -#np.savez('h2o_F_0.01_h_0.01_t_1_rk4', dip_x=dip[0], dip_y=dip[1], dip_z=dip[2], time_points=dip[3]) - - - diff --git a/pycc/tests/test_024_contract_cpu.py b/pycc/tests/test_024_contract_cpu.py deleted file mode 100644 index 94922cd..0000000 --- a/pycc/tests/test_024_contract_cpu.py +++ /dev/null @@ -1,102 +0,0 @@ -""" -Test RT-CCSD propagation with RK4 integrator on water molecule. -""" - -# Import package, test suite, and other packages as needed -import psi4 -import numpy as np -import pycc -import pytest -from pycc.rt.integrators import rk4 -from pycc.rt.lasers import gaussian_laser -from ..data.molecules import * - - -def test_rtcc_water_cc_pvdz(): - """H2O cc-pVDZ""" - psi4.set_memory('2 GiB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pVDZ', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-13, - 'd_convergence': 1e-13, - 'r_convergence': 1e-13, - 'diis': 1}) - mol = psi4.geometry(moldict["H2O"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - e_conv = 1e-13 - r_conv = 1e-13 - - # The device for the calculation (CPU/GPU) can be specified. - # Option: 'CPU', 'GPU' - # Default: 'CPU' - cc = pycc.ccwfn(rhf_wfn) - ecc = cc.solve_cc(e_conv, r_conv) - - hbar = pycc.cchbar(cc) - - cclambda = pycc.cclambda(cc, hbar) - lecc = cclambda.solve_lambda(e_conv, r_conv) - - ccdensity = pycc.ccdensity(cc, cclambda) - - # Gaussian pulse (a.u.) - F_str = 0.01 - omega = 0 - sigma = 0.01 - center = 0.05 - V = gaussian_laser(F_str, omega, sigma, center) - - # RT-CC Setup - phase = 0 - t0 = 0 - tf = 0.1 - h = 0.01 - t = t0 - rtcc = pycc.rtcc(cc, cclambda, ccdensity, V) - y0 = rtcc.collect_amps(cc.t1, cc.t2, cclambda.l1, cclambda.l2, phase).astype('complex128') - y = y0 - ODE = rk4(h) - t1, t2, l1, l2, phase = rtcc.extract_amps(y0) - mu0_x, mu0_y, mu0_z = rtcc.dipole(t1, t2, l1, l2) - ecc0 = rtcc.lagrangian(t0, t1, t2, l1, l2) - - # For saving data at each time step. - """ - dip_x = [] - dip_y = [] - dip_z = [] - time_points = [] - dip_x.append(mu0_x) - dip_y.append(mu0_y) - dip_z.append(mu0_z) - time_points.append(t) - """ - - while t < tf: - y = ODE(rtcc.f, t, y) - t += h - t1, t2, l1, l2, phase = rtcc.extract_amps(y) - mu_x, mu_y, mu_z = rtcc.dipole(t1, t2, l1, l2) - ecc = rtcc.lagrangian(t, t1, t2, l1, l2) - """ - dip_x.append(mu_x) - dip_y.append(mu_y) - dip_z.append(mu_z) - time_points.append(t) - """ - - print(mu_z) - mu_z_ref = -0.0780067603267549 # computed by removing SCF from original ref - assert (abs(mu_z_ref - mu_z.real) < 1e-4) - - #return (dip_x, dip_y, dip_z, time_points) - -#dip = test_rtcc_water_cc_pvdz() -#np.savez('h2o_F_0.01_h_0.01_t_1_rk4', dip_x=dip[0], dip_y=dip[1], dip_z=dip[2], time_points=dip[3]) - - - diff --git a/pycc/tests/test_025_contract_gpu.py b/pycc/tests/test_025_contract_gpu.py deleted file mode 100644 index 59de5ca..0000000 --- a/pycc/tests/test_025_contract_gpu.py +++ /dev/null @@ -1,103 +0,0 @@ -""" -Test RT-CCSD propagation with RK4 integrator on water molecule on GPU. -""" - -# Import package, test suite, and other packages as needed -import psi4 -import numpy as np -import pycc -import pytest -from pycc.rt.integrators import rk4 -from pycc.rt.lasers import gaussian_laser -from ..data.molecules import * -import torch - -pytestmark = pytest.mark.skipif(not torch.cuda.is_available(), reason="tests for GPU only") -def test_rtcc_water_cc_pvdz(): - """H2O cc-pVDZ""" - psi4.set_memory('2 GiB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pVDZ', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-13, - 'd_convergence': 1e-13, - 'r_convergence': 1e-13, - 'diis': 1}) - mol = psi4.geometry(moldict["H2O"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - e_conv = 1e-13 - r_conv = 1e-13 - - # The device for the calculation (CPU/GPU) can be specified. - # Option: 'CPU', 'GPU' - # Default: 'CPU' - cc = pycc.ccwfn(rhf_wfn, device='GPU') - ecc = cc.solve_cc(e_conv, r_conv) - - hbar = pycc.cchbar(cc) - - cclambda = pycc.cclambda(cc, hbar) - lecc = cclambda.solve_lambda(e_conv, r_conv) - - ccdensity = pycc.ccdensity(cc, cclambda) - - # Gaussian pulse (a.u.) - F_str = 0.01 - omega = 0 - sigma = 0.01 - center = 0.05 - V = gaussian_laser(F_str, omega, sigma, center) - - # RT-CC Setup - phase = 0 - t0 = 0 - tf = 0.1 - h = 0.01 - t = t0 - rtcc = pycc.rtcc(cc, cclambda, ccdensity, V) - y0 = rtcc.collect_amps(phase, cc.t1, cc.t2, cclambda.l1, cclambda.l2).type(torch.complex128) - y = y0 - ODE = rk4(h) - phase, t1, t2, l1, l2 = rtcc.extract_amps(y0) - mu0_x, mu0_y, mu0_z = rtcc.dipole(t1, t2, l1, l2) - ecc0 = rtcc.lagrangian(t0, t1, t2, l1, l2) - - # For saving data at each time step. - """ - dip_x = [] - dip_y = [] - dip_z = [] - time_points = [] - dip_x.append(mu0_x) - dip_y.append(mu0_y) - dip_z.append(mu0_z) - time_points.append(t) - """ - - while t < tf: - y = ODE(rtcc.f, t, y) - t += h - phase, t1, t2, l1, l2 = rtcc.extract_amps(y) - mu_x, mu_y, mu_z = rtcc.dipole(t1, t2, l1, l2) - ecc = rtcc.lagrangian(t, t1, t2, l1, l2) - """ - dip_x.append(mu_x) - dip_y.append(mu_y) - dip_z.append(mu_z) - time_points.append(t) - """ - - print(mu_z) - mu_z_ref = -0.34894577 - assert (abs(mu_z_ref - mu_z.real) < 1e-4) - - #return (dip_x, dip_y, dip_z, time_points) - -#dip = test_rtcc_water_cc_pvdz() -#np.savez('h2o_F_0.01_h_0.01_t_1_rk4', dip_x=dip[0], dip_y=dip[1], dip_z=dip[2], time_points=dip[3]) - - - diff --git a/pycc/tests/test_026_autocorrelation.py b/pycc/tests/test_026_autocorrelation.py deleted file mode 100644 index a2790fa..0000000 --- a/pycc/tests/test_026_autocorrelation.py +++ /dev/null @@ -1,78 +0,0 @@ -""" -Test RT-CCSD propagation on He atom. -""" - -# Import package, test suite, and other packages as needed -import psi4 -import pycc -import pytest -from scipy.integrate import complex_ode as ode -from pycc.rt.lasers import sine_square_laser -from ..data.molecules import * - -def test_rtcc_he_cc_pvdz_auto(): - """He cc-pVDZ""" - psi4.set_memory('2 GiB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pVDZ', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-13, - 'd_convergence': 1e-13, - 'r_convergence': 1e-13, - 'diis': 1}) - mol = psi4.geometry(moldict["He"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - e_conv = 1e-13 - r_conv = 1e-13 - - cc = pycc.ccwfn(rhf_wfn) - ecc = cc.solve_cc(e_conv, r_conv) - - hbar = pycc.cchbar(cc) - - cclambda = pycc.cclambda(cc, hbar) - lecc = cclambda.solve_lambda(e_conv, r_conv) - - ccdensity = pycc.ccdensity(cc, cclambda) - - # Sine squared pulse (a.u.) - F_str = 1.0 - omega = 2.87 - tprime = 5.0 - V = sine_square_laser(F_str, omega, tprime) - - # RT-CC Setup - phase = 0 - t0 = 0 - tf = 1.0 - h = 0.01 - rtcc = pycc.rtcc(cc, cclambda, ccdensity, V) - y0 = rtcc.collect_amps(cc.t1, cc.t2, cclambda.l1, cclambda.l2, phase).astype('complex128') - ODE = ode(rtcc.f).set_integrator('vode',atol=1e-13,rtol=1e-13) - ODE.set_initial_value(y0, t0) - - t1, t2, l1, l2, phase = rtcc.extract_amps(y0) - mu0_x, mu0_y, mu0_z = rtcc.dipole(t1, t2, l1, l2) - ecc0 = rtcc.lagrangian(t0, t1, t2, l1, l2) - auto = rtcc.autocorrelation(y0, y0) - - # From Håkon's He test case - A_t_t0_ref = -0.967109840555436 + 0.250976568630115j - - while ODE.successful() and ODE.t < tf: - y = ODE.integrate(ODE.t+h) - t = ODE.t - t1, t2, l1, l2, phase = rtcc.extract_amps(y) - mu_x, mu_y, mu_z = rtcc.dipole(t1, t2, l1, l2) - ecc = rtcc.lagrangian(t, t1, t2, l1, l2) - auto = rtcc.autocorrelation(y0, y) - - print(f"{auto:.15f}") - print(f"{A_t_t0_ref:.15f}") - - assert (abs(A_t_t0_ref.real - auto.real) < 1e-10) - assert (abs(A_t_t0_ref.imag - auto.imag) < 1e-10) - diff --git a/pycc/tests/test_027_linresp.py b/pycc/tests/test_027_linresp.py deleted file mode 100644 index 3b77387..0000000 --- a/pycc/tests/test_027_linresp.py +++ /dev/null @@ -1,82 +0,0 @@ -""" -Test CCSD linear response functions. -""" - -# Import package, test suite, and other packages as needed -import psi4 -import pycc -import pytest -from ..data.molecules import * - - -def test_polar_h2o_cc_pvdz(): - """H2O cc-pVDZ""" - psi4.set_memory('2 GiB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'STO-3G', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-14, - 'd_convergence': 1e-14, - 'r_convergence': 1e-14, - 'diis': 1}) - mol = psi4.geometry(moldict["H2O"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - e_conv = 1e-13 - r_conv = 1e-13 - - cc = pycc.ccwfn(rhf_wfn) - ecc = cc.solve_cc(e_conv, r_conv) - hbar = pycc.cchbar(cc) - cclambda = pycc.cclambda(cc, hbar) - lecc = cclambda.solve_lambda(e_conv, r_conv) - density = pycc.ccdensity(cc, cclambda) - - resp = pycc.ccresponse(density) - omega = 0.01 - check = resp.pertcheck(omega) # checks perturbed wave functions for all available operators - - # From Psi4: Electric- and magnetic-dipole pseudo-responses at +/-omega - ref = { -"MU_X_0.010000": 0.059711553704, -"MU_X_-0.010000": 0.056273457658, -"MU_Y_0.010000": 7.341419446523, -"MU_Y_-0.010000": 7.129244769943, -"MU_Z_0.010000": 3.071438076138, -"MU_Z_-0.010000": 2.989674229480, -"M_X_0.010000": 0.607770924164, -"M_Y_0.010000": 0.710225214533, -"M_Z_0.010000": 0.775111802368, -"M*_X_-0.010000": 0.586575382108, -"M*_Y_-0.010000": 0.667622954134, -"M*_Z_-0.010000": 0.736881617713, -"P_X_-0.010000": 0.097163221394, -"P_Y_-0.010000": 2.169072875250, -"P_Z_-0.010000": 1.497365713340, -"P*_X_0.010000": 0.103276788499, -"P*_Y_0.010000": 2.228622130154, -"P*_Z_0.010000": 1.536627133369, -"Q_XX_0.010000": 5.942498696750, -"Q_XY_0.010000": 0.202389983457, -"Q_XZ_0.010000": 0.186067317836, -"Q_YX_0.010000": 0.202389983457, -"Q_YY_0.010000": 7.147772196224, -"Q_YZ_0.010000": 19.240803761856, -"Q_ZX_0.010000": 0.186067317836, -"Q_ZY_0.010000": 19.240803761856, -"Q_ZZ_0.010000": 0.250165812115, -"Q_XX_-0.010000": 5.811357442660, -"Q_XY_-0.010000": 0.192591582644, -"Q_XZ_-0.010000": 0.175163473590, -"Q_YX_-0.010000": 0.192591582644, -"Q_YY_-0.010000": 6.971750667839, -"Q_YZ_-0.010000": 18.721795464544, -"Q_ZX_-0.010000": 0.175163473590, -"Q_ZY_-0.010000": 18.721795464544, -"Q_ZZ_-0.010000": 0.241096711760} - - for key in ref: - print(f"key = {key}; ref = {ref[key]}; check = {check[key]}") - assert(abs(check[key] - ref[key]) < 1e-11) diff --git a/pycc/tests/test_028_pnoppcc.py b/pycc/tests/test_028_pnoppcc.py deleted file mode 100644 index c909673..0000000 --- a/pycc/tests/test_028_pnoppcc.py +++ /dev/null @@ -1,78 +0,0 @@ -""" -Test basic PNO++-CCSD energy -""" - -# Import package, test suite, and other packages as needed -import psi4 -import pycc -import pytest -from ..data.molecules import * - - -def test_pnopp_ccsd(): - """H2O PNO++-CCSD Test""" - # Psi4 Setup - psi4.set_memory('2 GB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pVDZ', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-13, - 'd_convergence': 1e-13, - 'r_convergence': 1e-13, - 'diis': 8}) - mol = psi4.geometry(moldict["H2O"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - maxiter = 75 - e_conv = 1e-12 - r_conv = 1e-12 - max_diis = 8 - - ccsd = pycc.ccwfn(rhf_wfn, local='PNO++', local_cutoff=1e-7, it2_opt=False) - eccsd = ccsd.solve_cc(e_conv, r_conv, maxiter) - - hbar = pycc.cchbar(ccsd) - cclambda = pycc.cclambda(ccsd, hbar) - lccsd = cclambda.solve_lambda(e_conv, r_conv, maxiter, max_diis) - - esim = -0.216064367834782 - lsim = -0.211938482158711 - - assert (abs(esim - eccsd) < 1e-7) - assert (abs(lsim - lccsd) < 1e-7) - -def test_pnopp_ccsd_opt(): - """H2O PNO++-CCSD with Optimized Initial T2 Amplitudes""" - # Psi4 Setup - psi4.set_memory('2 GB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pVDZ', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-13, - 'd_convergence': 1e-13, - 'r_convergence': 1e-13, - 'diis': 8}) - mol = psi4.geometry(moldict["H2O"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - maxiter = 75 - e_conv = 1e-12 - r_conv = 1e-12 - max_diis = 8 - - ccsd = pycc.ccwfn(rhf_wfn, local='PNO++', local_cutoff=1e-9) - eccsd = ccsd.solve_cc(e_conv, r_conv, maxiter) - - hbar = pycc.cchbar(ccsd) - cclambda = pycc.cclambda(ccsd, hbar) - lccsd = cclambda.solve_lambda(e_conv, r_conv, maxiter, max_diis) - - esim = -0.223695614177277 - lsim = -0.219502543226770 - - assert (abs(esim - eccsd) < 1e-7) - assert (abs(lsim - lccsd) < 1e-7) diff --git a/pycc/tests/test_029_delta.py b/pycc/tests/test_029_delta.py deleted file mode 100644 index 74d1763..0000000 --- a/pycc/tests/test_029_delta.py +++ /dev/null @@ -1,27 +0,0 @@ -""" -Test delta_pulse_laser function. -""" - -# Import package, test suite, and other packages as needed -import psi4 -import numpy as np -import pycc -import pytest -from pycc.rt.lasers import delta_pulse_laser - -def test_delta_pulse(): - F_str = 1 - center = 5 - V = delta_pulse_laser(F_str, center) - V_test = np.zeros(20) - V_ref = np.zeros(20) - V_ref[center - 1] = 1 - for i in range(20): - V_test[i] = V(i) - - assert V_test.all() == V_ref.all() - - - - - diff --git a/pycc/tests/test_030_sp.py b/pycc/tests/test_030_sp.py deleted file mode 100644 index 1d52141..0000000 --- a/pycc/tests/test_030_sp.py +++ /dev/null @@ -1,92 +0,0 @@ -""" -Test RT-CCSD propagation with RK4 integrator on water molecule. -""" - -# Import package, test suite, and other packages as needed -import psi4 -import numpy as np -import pycc -import pytest -from pycc.rt.integrators import rk4 -from pycc.rt.lasers import gaussian_laser -from ..data.molecules import * - -def test_rtcc_water_cc_pvdz(): - """H2O cc-pVDZ""" - psi4.set_memory('2 GiB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pvdz', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-13, - 'd_convergence': 1e-13, - 'r_convergence': 1e-13, - 'diis': 1}) - mol = psi4.geometry(moldict["H2O"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - e_conv = 1e-7 - r_conv = 1e-7 - - # The precision for the calculation (single-precision (sp) - # /double-precision (dp)) can be specified. - # Option: 'SP', 'DP' - # Default: 'DP' - #cc = pycc.ccwfn(rhf_wfn) - cc = pycc.ccwfn(rhf_wfn, precision='SP') - ecc = cc.solve_cc(e_conv, r_conv) - - # Check CCSD energy - epsi4 = -0.223910018703551 - assert (abs(epsi4 - ecc) < 1e-7) - - hbar = pycc.cchbar(cc) - - cclambda = pycc.cclambda(cc, hbar) - lecc = cclambda.solve_lambda(e_conv, r_conv) - - # Check CCSD pseudo energy - lepsi4 = -0.219688229733875 - assert (abs(lepsi4 - lecc) < 1e-7) - - ccdensity = pycc.ccdensity(cc, cclambda) - - # Gaussian pulse (a.u.) - F_str = 0.01 - omega = 0 - sigma = 0.01 - center = 0.05 - V = gaussian_laser(F_str, omega, sigma, center) - - # RT-CC Setup - phase = 0 - t0 = 0 - tf = 0.01 - h = 0.01 - t = t0 - rtcc = pycc.rtcc(cc, cclambda, ccdensity, V) - y0 = rtcc.collect_amps(cc.t1, cc.t2, cclambda.l1, cclambda.l2, phase) - y = y0 - ODE = rk4(h) - t1, t2, l1, l2, phase = rtcc.extract_amps(y0) - mu0_x, mu0_y, mu0_z = rtcc.dipole(t1, t2, l1, l2) - ecc0 = rtcc.lagrangian(t0, t1, t2, l1, l2) - - # Check dipole moment - mu0_z_ref = -0.0780069121607703 # computed by removing SCF from original ref - assert(abs(mu0_z_ref - mu0_z) < 1e-6) - - while t < tf: - y = ODE(rtcc.f, t, y) - t += h - t1, t2, l1, l2, phase = rtcc.extract_amps(y) - mu_x, mu_y, mu_z = rtcc.dipole(t1, t2, l1, l2) - ecc = rtcc.lagrangian(t, t1, t2, l1, l2) - - print(mu_z) - - # Check the dipole value at time step 1 - mu_z_ref = -0.0780069121607703 # computed by removing SCF from original ref - assert (abs(mu_z_ref - mu_z.real) < 1e-6) - diff --git a/pycc/tests/test_031_cc3.py b/pycc/tests/test_031_cc3.py deleted file mode 100644 index cb0f0a3..0000000 --- a/pycc/tests/test_031_cc3.py +++ /dev/null @@ -1,89 +0,0 @@ -""" -Test CC3 equation solution using various molecule test cases. -""" - -# Import package, test suite, and other packages as needed -import psi4 -import pycc -import pytest -from ..data.molecules import * -import numpy as np - -# H2O/cc-pVDZ -def test_cc3_h2o(): - # Psi4 Setup - psi4.set_memory('2 GB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pVDZ', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-12, - 'd_convergence': 1e-12, - 'r_convergence': 1e-12, - 'diis': 1}) - mol = psi4.geometry(moldict["H2O_Teach"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - maxiter = 75 - e_conv = 1e-12 - r_conv = 1e-12 - cc = pycc.ccwfn(rhf_wfn, model='CC3') - ecc = cc.solve_cc(e_conv,r_conv,maxiter) - epsi4 = -0.227888246840310 - ecfour = -0.2278882468404231 - assert (abs(epsi4 - ecc) < 1e-11) - - hbar = pycc.cchbar(cc) - cclambda = pycc.cclambda(cc, hbar) - lcc = cclambda.solve_lambda(e_conv, r_conv) - print("lcc: ", lcc) - lcc_cfour = -0.2233231845185215 - assert(abs(lcc - lcc_cfour) < 1e-11) - - ccdensity = pycc.ccdensity(cc, cclambda) - # no laser - rtcc = pycc.rtcc(cc, cclambda, ccdensity, None, magnetic = False) - - CFOUR = [0, 0, 0.7703875967] # CFOUR total dipole (CC3 + SCF + nuclear) - scf = rhf_wfn.variable('SCF DIPOLE') # PSI4 reference dipole (SCF + nuclear) - ref = CFOUR - scf # Final reference: CC3 only - - mu_x, mu_y, mu_z = rtcc.dipole(cc.t1, cc.t2, cclambda.l1, cclambda.l2) - - assert (abs(ref[1] - np.real(mu_y)) < 1E-10) - assert (abs(ref[2] - np.real(mu_z)) < 1E-10) - -# H2/cc-pVDZ -""" -def test_cc3_h2(): - # Psi4 Setup - psi4.set_memory('2 GB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pVDZ', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-12, - 'd_convergence': 1e-12, - 'r_convergence': 1e-12, - 'diis': 1}) - mol = psi4.geometry(moldict["H2"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - maxiter = 75 - e_conv = 1e-12 - r_conv = 1e-12 - cc = pycc.ccwfn(rhf_wfn, model='CC3') - ecc = cc.solve_cc(e_conv,r_conv,maxiter) - epsi4 = -0.034689283017250 - ecfour = -0.0346892830172550 - assert (abs(epsi4 - ecc) < 1e-11) - - hbar = pycc.cchbar(cc) - cclambda = pycc.cclambda(cc, hbar) - lcc = cclambda.solve_lambda(e_conv, r_conv) - lcc_cfour = -0.0341034656430758 - assert(abs(lcc - lcc_cfour) < 1e-11) -""" - diff --git a/pycc/tests/test_032_localccd.py b/pycc/tests/test_032_localccd.py deleted file mode 100644 index ee5888b..0000000 --- a/pycc/tests/test_032_localccd.py +++ /dev/null @@ -1,124 +0,0 @@ -""" -Test basic PNO-CCD, PNO++-CCD, PAO-CCD energies -""" -# Import package, test suite, and other packages as needed -import psi4 -import pycc -import pytest -from ..data.molecules import * - -def test_pno_ccd(): - """H2O PNO-CCD Test""" - psi4.set_memory('2 GB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pVDZ', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-13, - 'd_convergence': 1e-13, - 'r_convergence': 1e-13, - 'diis': 1}) - mol = psi4.geometry(moldict["H2O"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - maxiter = 100 - e_conv = 1e-12 - r_conv = 1e-12 - - #simulation code of pno-ccd - ccd_sim = pycc.ccwfn(rhf_wfn, model='CCD',local='PNO', local_cutoff=1e-5,it2_opt=False,filter=True) - eccd_sim = ccd_sim.solve_cc(e_conv, r_conv, maxiter) - - #pno-ccd - lccd = pycc.ccwfn(rhf_wfn,model='CCD', local='PNO', local_cutoff=1e-5,it2_opt=False) - elccd = lccd.lccwfn.solve_lcc(e_conv, r_conv, maxiter) - - assert(abs(eccd_sim - elccd) < 1e-12) - -def test_pnopp_ccd(): - """H2O PNO++ CCD Test""" - psi4.set_memory('2 GB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': '6-31G', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-13, - 'd_convergence': 1e-13, - 'r_convergence': 1e-13, - 'diis': 1}) - mol = psi4.geometry(moldict["H2O"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - maxiter = 100 - e_conv = 1e-12 - r_conv = 1e-12 - - #simulation code of pno++-ccd - ccd_sim = pycc.ccwfn(rhf_wfn, model='CCD',local='PNO++', local_cutoff=1e-7,it2_opt=False,filter=True) - eccd_sim = ccd_sim.solve_cc(e_conv, r_conv, maxiter) - - #pno++-ccd - lccd = pycc.ccwfn(rhf_wfn,model='CCD', local='PNO++', local_cutoff=1e-7,it2_opt=False) - elccd = lccd.lccwfn.solve_lcc(e_conv, r_conv, maxiter) - - assert(abs(eccd_sim - elccd) < 1e-12) - -def test_pno_ccd_opt(): - """H2O PNO-CCD with Optimized Initial T2 Amplitudes""" - psi4.set_memory('2 GB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pVDZ', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-13, - 'd_convergence': 1e-13, - 'r_convergence': 1e-13, - 'diis': 1}) - mol = psi4.geometry(moldict["H2O"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - maxiter = 100 - e_conv = 1e-12 - r_conv = 1e-12 - - #simulation code of pno-ccd - ccd_sim = pycc.ccwfn(rhf_wfn, model='CCD',local='PNO', local_cutoff=1e-7,filter=True) - eccd_sim = ccd_sim.solve_cc(e_conv, r_conv, maxiter) - - #pno-ccd - lccd = pycc.ccwfn(rhf_wfn,model='CCD', local='PNO', local_cutoff=1e-7) - elccd = lccd.lccwfn.solve_lcc(e_conv, r_conv, maxiter) - - assert(abs(eccd_sim - elccd) < 1e-12) - -def test_pao_ccd_opt(): - """H2O PAO-CCD with Optimized Initial T2 Amplitudes""" - psi4.set_memory('2 GB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pVDZ', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-13, - 'd_convergence': 1e-13, - 'r_convergence': 1e-13, - 'diis': 1}) - mol = psi4.geometry(moldict["H2O"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - maxiter = 100 - e_conv = 1e-12 - r_conv = 1e-12 - - #simulation code of pao-ccd - ccd_sim = pycc.ccwfn(rhf_wfn, model='CCD',local='PAO', local_cutoff=2e-2,filter=True) - eccd_sim = ccd_sim.solve_cc(e_conv, r_conv, maxiter) - - #pao-ccd - lccd = pycc.ccwfn(rhf_wfn,model='CCD', local='PAO', local_cutoff=2e-2) - elccd = lccd.lccwfn.solve_lcc(e_conv, r_conv, maxiter) - - assert(abs(eccd_sim - elccd) < 1e-12) diff --git a/pycc/tests/test_033_localccsd.py b/pycc/tests/test_033_localccsd.py deleted file mode 100644 index 764ffbe..0000000 --- a/pycc/tests/test_033_localccsd.py +++ /dev/null @@ -1,124 +0,0 @@ -""" -Test basic PNO-CCSD, PNO++-CCSD, PAO-CCSD energies -""" -# Import package, test suite, and other packages as needed -import psi4 -import pycc -import pytest -from ..data.molecules import * - -def test_pno_ccsd(): - """H2O PNO-CCSD Test""" - psi4.set_memory('2 GB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pVDZ', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-13, - 'd_convergence': 1e-13, - 'r_convergence': 1e-13, - 'diis': 1}) - mol = psi4.geometry(moldict["H2O"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - maxiter = 100 - e_conv = 1e-12 - r_conv = 1e-12 - - #simulation code of pno-ccsd - ccsd_sim = pycc.ccwfn(rhf_wfn, model='CCSD',local='PNO', local_cutoff=1e-5,it2_opt=False,filter=True) - eccsd_sim = ccsd_sim.solve_cc(e_conv, r_conv, maxiter) - - #pno-ccsd - lccsd = pycc.ccwfn(rhf_wfn,model='CCSD', local='PNO', local_cutoff=1e-5,it2_opt=False) - elccsd = lccsd.lccwfn.solve_lcc(e_conv, r_conv, maxiter) - - assert(abs(eccsd_sim - elccsd) < 1e-12) - -def test_pnopp_ccsd(): - """H2O PNO++ CCSD Test""" - psi4.set_memory('2 GB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': '6-31G', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-13, - 'd_convergence': 1e-13, - 'r_convergence': 1e-13, - 'diis': 1}) - mol = psi4.geometry(moldict["H2O"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - maxiter = 100 - e_conv = 1e-12 - r_conv = 1e-12 - - #simulation code of pno++-ccsd - ccsd_sim = pycc.ccwfn(rhf_wfn, model='CCSD',local='PNO++', local_cutoff=1e-7,it2_opt=False,filter=True) - eccsd_sim = ccsd_sim.solve_cc(e_conv, r_conv, maxiter) - - #pno++-ccsd - lccsd = pycc.ccwfn(rhf_wfn,model='CCSD', local='PNO++', local_cutoff=1e-7,it2_opt=False) - elccsd = lccsd.lccwfn.solve_lcc(e_conv, r_conv, maxiter) - - assert(abs(eccsd_sim - elccsd) < 1e-12) - -def test_pno_ccsd_opt(): - """H2O PNO-CCSD with Optimized Initial T2 Amplitudes""" - psi4.set_memory('2 GB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pVDZ', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-13, - 'd_convergence': 1e-13, - 'r_convergence': 1e-13, - 'diis': 1}) - mol = psi4.geometry(moldict["H2O"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - maxiter = 100 - e_conv = 1e-12 - r_conv = 1e-12 - - #simulation code of pno-ccsd - ccsd_sim = pycc.ccwfn(rhf_wfn, model='CCSD',local='PNO', local_cutoff=1e-5,filter=True) - eccsd_sim = ccsd_sim.solve_cc(e_conv, r_conv, maxiter) - - #pno-ccsd - lccsd = pycc.ccwfn(rhf_wfn,model='CCSD', local='PNO', local_cutoff=1e-5) - elccsd = lccsd.lccwfn.solve_lcc(e_conv, r_conv, maxiter) - - assert(abs(eccsd_sim - elccsd) < 1e-12) - -def test_pao_ccsd_opt(): - """H2O PAO-CCSD with Optimized Initial T2 Amplitudes""" - psi4.set_memory('2 GB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pVDZ', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-13, - 'd_convergence': 1e-13, - 'r_convergence': 1e-13, - 'diis': 1}) - mol = psi4.geometry(moldict["H2O"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - maxiter = 100 - e_conv = 1e-12 - r_conv = 1e-12 - - #simulation code of pao-ccsd - ccsd_sim = pycc.ccwfn(rhf_wfn, model='CCSD',local='PAO', local_cutoff=2e-2,filter=True) - eccsd_sim = ccsd_sim.solve_cc(e_conv, r_conv, maxiter) - - #pao-ccsd - lccsd = pycc.ccwfn(rhf_wfn,model='CCSD', local='PAO', local_cutoff=2e-2) - elccsd = lccsd.lccwfn.solve_lcc(e_conv, r_conv, maxiter) - - assert(abs(eccsd_sim - elccsd) < 1e-12) diff --git a/pycc/tests/test_034_ccsd_t_density.py b/pycc/tests/test_034_ccsd_t_density.py deleted file mode 100644 index e924b7b..0000000 --- a/pycc/tests/test_034_ccsd_t_density.py +++ /dev/null @@ -1,85 +0,0 @@ -""" -Test CCSD equation solution using various molecule test cases. -""" - -# Import package, test suite, and other packages as needed -import psi4 -import pycc -import pytest -from ..data.molecules import * -from ..cctriples import t_vikings, t_vikings_inverted, t_tjl - -def test_ccsd_t_h2o(): - """H2O cc-pVDZ""" - # Psi4 Setup - psi4.set_memory('2 GB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'STO-3G', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-12, - 'd_convergence': 1e-12, - 'r_convergence': 1e-12, - 'diis': 1}) - mol = psi4.geometry( -""" -O 0.000000000000000 0.000000000000000 0.143225857166674 -H 0.000000000000000 -1.638037301628121 -1.136549142277225 -H 0.000000000000000 1.638037301628121 -1.136549142277225 -symmetry c1 -units bohr -""" -) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - maxiter = 75 - e_conv = 1e-12 - r_conv = 1e-12 - - etot = psi4.energy('CCSD(T)') - ecc_psi4 = psi4.variable('CCSD(T) CORRELATION ENERGY') - - cc = pycc.ccwfn(rhf_wfn, model='ccsd(t)', make_t3_density=True) - ecc = cc.solve_cc(e_conv, r_conv, maxiter, max_diis=0) - assert (abs(ecc_psi4 - ecc) < 1e-11) - hbar = pycc.cchbar(cc) - cclambda = pycc.cclambda(cc, hbar) - lcc = cclambda.solve_lambda(e_conv, r_conv, maxiter, max_diis=0) - ccdensity = pycc.ccdensity(cc, cclambda) - ecc_density = ccdensity.compute_energy() - eone = ccdensity.eone - etwo = ccdensity.etwo - - lambda_psi4 = -0.069084521221746 - eone_psi4 = 0.104463374777302 - etwo_psi4 = -0.175243393781829 - assert (abs(lambda_psi4 - lcc) < 1e-11) - assert (abs(eone_psi4 - eone) < 1e-11) - assert (abs(etwo_psi4 - etwo) < 1e-11) - - psi4.core.clean() - - psi4.set_options({'basis': 'cc-pVDZ'}) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - etot = psi4.energy('CCSD(T)') - ecc_psi4 = psi4.variable('CCSD(T) CORRELATION ENERGY') - - cc = pycc.ccwfn(rhf_wfn, model='ccsd(t)', make_t3_density=True) - ecc = cc.solve_cc(e_conv, r_conv, maxiter) - assert (abs(ecc_psi4 - ecc) < 1e-11) - hbar = pycc.cchbar(cc) - cclambda = pycc.cclambda(cc, hbar) - lcc = cclambda.solve_lambda(e_conv, r_conv) - ccdensity = pycc.ccdensity(cc, cclambda) - ecc_density = ccdensity.compute_energy() - eone = ccdensity.eone - etwo = ccdensity.etwo - - lambda_psi4 = -0.227199866607450 - eone_psi4 = 0.251210862963227 - etwo_psi4 = -0.479006477929931 - assert (abs(lambda_psi4 - lcc) < 1e-11) - assert (abs(eone_psi4 - eone) < 1e-11) - assert (abs(etwo_psi4 - etwo) < 1e-11) diff --git a/pycc/tests/test_035_eomccsd.py b/pycc/tests/test_035_eomccsd.py deleted file mode 100644 index 8d757ae..0000000 --- a/pycc/tests/test_035_eomccsd.py +++ /dev/null @@ -1,164 +0,0 @@ -""" -Test EOM-CCSD solver. -""" - -# Import package, test suite, and other packages as needed -import psi4 -import pycc -import pytest -from ..data.molecules import * -import numpy as np -import sys - -np.set_printoptions(precision=10, linewidth=300, threshold=sys.maxsize, suppress=True) - -# H2O/cc-pVDZ -def test_eomccsd_h2o(): - # Psi4 Setup - psi4.set_memory('2 GB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pVDZ', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-12, - 'd_convergence': 1e-12, - 'r_convergence': 1e-12, - 'diis': 1}) - mol = psi4.geometry(moldict["H2O_Teach"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - maxiter = 75 - e_conv = 1e-12 - r_conv = 1e-12 - cc = pycc.ccwfn(rhf_wfn) - ecc = cc.solve_cc(e_conv,r_conv,maxiter) - hbar = pycc.cchbar(cc) - eom = pycc.cceom(hbar) - - N = 3 - maxiter = 75 - e_conv = 1e-7 - r_conv = 1e-7 - - guess = 'hbar_ss' - eom_E_guess_1, _ = eom.solve_eom(N, e_conv, r_conv, maxiter, guess) - - guess = 'cis' - eom_E_guess_2, _ = eom.solve_eom(N, e_conv, r_conv, maxiter, guess) - - guess = 'unit' - eom_E_guess_3, _ = eom.solve_eom(N, e_conv, r_conv, maxiter, guess) - - psi4.set_options({'cceom__e_convergence': e_conv, - 'cceom__r_convergence': r_conv, - 'roots_per_irrep': [N]}) - psi4.energy('eom-ccsd') - for i in range(N): - var_str = "CCSD ROOT {} CORRELATION ENERGY".format(i + 1) - psi_E = psi4.core.variable(var_str) - assert(abs(eom_E_guess_1[i] - psi_E) < 1e-5) - assert(abs(eom_E_guess_2[i] - psi_E) < 1e-5) - assert(abs(eom_E_guess_3[i] - psi_E) < 1e-5) - -# Test frozen core -def test_eomccsd_h2o_fc(): - # Psi4 Setup - psi4.set_memory('2 GB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pVDZ', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'true', - 'e_convergence': 1e-12, - 'd_convergence': 1e-12, - 'r_convergence': 1e-12, - 'diis': 1}) - mol = psi4.geometry(moldict["H2O_Teach"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - maxiter = 75 - e_conv = 1e-12 - r_conv = 1e-12 - cc = pycc.ccwfn(rhf_wfn) - ecc = cc.solve_cc(e_conv,r_conv,maxiter) - hbar = pycc.cchbar(cc) - eom = pycc.cceom(hbar) - - N = 3 - maxiter = 75 - e_conv = 1e-7 - r_conv = 1e-7 - - guess = 'hbar_ss' - eom_E_guess_1, _ = eom.solve_eom(N, e_conv, r_conv, maxiter, guess) - - guess = 'cis' - eom_E_guess_2, _ = eom.solve_eom(N, e_conv, r_conv, maxiter, guess) - - guess = 'unit' - eom_E_guess_3, _ = eom.solve_eom(N, e_conv, r_conv, maxiter, guess) - - psi4.set_options({'cceom__e_convergence': e_conv, - 'cceom__r_convergence': r_conv, - 'roots_per_irrep': [N], - 'restart': 'false'}) - psi4.energy('eom-ccsd') - for i in range(N): - var_str = "CCSD ROOT {} CORRELATION ENERGY".format(i + 1) - psi_E = psi4.core.variable(var_str) - assert(abs(eom_E_guess_1[i] - psi_E) < 1e-5) - assert(abs(eom_E_guess_2[i] - psi_E) < 1e-5) - assert(abs(eom_E_guess_3[i] - psi_E) < 1e-5) - -def test_eomccsd_c2h4_fc(): - # Psi4 Setup - psi4.core.clean() - psi4.set_memory('2 GB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pVDZ', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'true', - 'e_convergence': 1e-12, - 'd_convergence': 1e-12, - 'r_convergence': 1e-12, - 'diis': 1}) - mol = psi4.geometry("pubchem:ethylene") - mol.reset_point_group("c1") - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - maxiter = 75 - e_conv = 1e-12 - r_conv = 1e-12 - cc = pycc.ccwfn(rhf_wfn) - ecc = cc.solve_cc(e_conv,r_conv,maxiter) - hbar = pycc.cchbar(cc) - eom = pycc.cceom(hbar) - - N = 3 - maxiter = 75 - e_conv = 1e-7 - r_conv = 1e-7 - - guess = 'hbar_ss' - eom_E_guess_1, _ = eom.solve_eom(N, e_conv, r_conv, maxiter, guess) - - guess = 'cis' - eom_E_guess_2, _ = eom.solve_eom(N, e_conv, r_conv, maxiter, guess) - - guess = 'unit' - eom_E_guess_3, _ = eom.solve_eom(N, e_conv, r_conv, maxiter, guess) - - psi4.set_options({'cceom__e_convergence': e_conv, - 'cceom__r_convergence': r_conv, - 'roots_per_irrep': [N], - 'restart': 'false'}) - psi4.energy('eom-ccsd') - for i in range(N): - var_str = "CCSD ROOT {} CORRELATION ENERGY".format(i + 1) - psi_E = psi4.core.variable(var_str) - assert(abs(eom_E_guess_1[i] - psi_E) < 1e-5) - assert(abs(eom_E_guess_2[i] - psi_E) < 1e-5) - assert(abs(eom_E_guess_3[i] - psi_E) < 1e-5) - diff --git a/pycc/tests/test_036_cpnoppcc.py b/pycc/tests/test_036_cpnoppcc.py deleted file mode 100644 index a265cb7..0000000 --- a/pycc/tests/test_036_cpnoppcc.py +++ /dev/null @@ -1,80 +0,0 @@ -""" -Test basic CPNO++-CCSD energy -""" - -# Import package, test suite, and other packages as needed -import psi4 -import pycc -import pytest -from ..data.molecules import * - - -def test_cpnopp_ccsd(): - """H2O CPNO++-CCSD Test""" - # Psi4 Setup - psi4.set_memory('2 GB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pVDZ', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-13, - 'd_convergence': 1e-13, - 'r_convergence': 1e-13, - 'diis': 8}) - mol = psi4.geometry(moldict["H2O"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - maxiter = 75 - e_conv = 1e-12 - r_conv = 1e-12 - max_diis = 8 - - ccsd = pycc.ccwfn(rhf_wfn, local='CPNO++', local_cutoff=1e-7, it2_opt=False) - eccsd = ccsd.solve_cc(e_conv, r_conv, maxiter) - - hbar = pycc.cchbar(ccsd) - cclambda = pycc.cclambda(ccsd, hbar) - lccsd = cclambda.solve_lambda(e_conv, r_conv, maxiter, max_diis) - - #Ruhee's ccsd_lpno code - esim = -0.22303320613504354 - lsim = -0.21890326836263854 - - assert (abs(esim - eccsd) < 1e-7) - assert (abs(lsim - lccsd) < 1e-7) - -def test_pnopp_ccsd_opt(): - """H2O CPNO++-CCSD with Optimized Initial T2 Amplitudes""" - # Psi4 Setup - psi4.set_memory('2 GB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pVDZ', - 'scf_type': 'pk', - 'mp2_type': 'conv', - 'freeze_core': 'false', - 'e_convergence': 1e-13, - 'd_convergence': 1e-13, - 'r_convergence': 1e-13, - 'diis': 8}) - mol = psi4.geometry(moldict["H2O"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - maxiter = 75 - e_conv = 1e-12 - r_conv = 1e-12 - max_diis = 8 - - ccsd = pycc.ccwfn(rhf_wfn, local='CPNO++', local_cutoff=1e-7) - eccsd = ccsd.solve_cc(e_conv, r_conv, maxiter) - - hbar = pycc.cchbar(ccsd) - cclambda = pycc.cclambda(ccsd, hbar) - lccsd = cclambda.solve_lambda(e_conv, r_conv, maxiter, max_diis) - - #Comparing against simulation code - esim = -0.223866820104919 - lsim = -0.21966259490352782 - - assert (abs(esim - eccsd) < 1e-7) - assert (abs(lsim - lccsd) < 1e-7) diff --git a/pycc/tests/test_037_quadresp.py b/pycc/tests/test_037_quadresp.py deleted file mode 100644 index be198b2..0000000 --- a/pycc/tests/test_037_quadresp.py +++ /dev/null @@ -1,93 +0,0 @@ -""" -Test CCSD quadratic response function. -""" - -# Import package, test suite, and other packages as needed -import psi4 -import pycc -import pytest -from ..data.molecules import * - -def test_ccsd_SHG(): - """ H2O Second Harmonic Generation CCSD Test """ - psi4.set_memory('2 GiB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'aug-cc-pvdz', - 'scf_type': 'pk', - 'freeze_core': 'false', - 'e_convergence': 1e-12, - 'd_convergence': 1e-12, - 'r_convergence': 1e-12}) - mol = psi4.geometry(moldict["H2O_D"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - e_conv = 1e-12 - r_conv = 1e-12 - - cc = pycc.ccwfn(rhf_wfn) - ecc = cc.solve_cc(e_conv, r_conv) - hbar = pycc.cchbar(cc) - cclambda = pycc.cclambda(cc, hbar) - lecc = cclambda.solve_lambda(e_conv, r_conv) - density = pycc.ccdensity(cc, cclambda) - - resp = pycc.ccresponse(density) - - # SHG frequencies - omega1 = 0.0656 - omega2 = 0.0656 - - resp.pert_quadresp(omega1, omega2) - SHG = resp.hyperpolar() - - #Dalton - H2O_SHG = -19.7591180824 - - # Other system's Dalton SHG value, all validated #PyCC SHG values - #CO_SHG = -32.4314012752 #CO = -32.431401275449 - #HF_SHG = 10.23985062319 #HF = 10.239850624779 - #HCl_SHG = -21.348258444480 #HCl = -21.348258543702 - - assert(abs(SHG - H2O_SHG) < 1e-7) - -def test_ccsd_OR(): - """ CO Optical Refractivity CCSD Test """ - psi4.set_memory('2 GiB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'aug-cc-pvdz', - 'scf_type': 'pk', - 'freeze_core': 'false', - 'e_convergence': 1e-12, - 'd_convergence': 1e-12, - 'r_convergence': 1e-12}) - mol = psi4.geometry(moldict["CO"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - e_conv = 1e-12 - r_conv = 1e-12 - - cc = pycc.ccwfn(rhf_wfn) - ecc = cc.solve_cc(e_conv, r_conv) - hbar = pycc.cchbar(cc) - cclambda = pycc.cclambda(cc, hbar) - lecc = cclambda.solve_lambda(e_conv, r_conv) - density = pycc.ccdensity(cc, cclambda) - - resp = pycc.ccresponse(density) - - #OR frequencies - omega1 = -0.0656 - omega2 = 0.0656 - - resp.pert_quadresp(omega1, omega2) - OR = resp.hyperpolar() - - #Dalton - CO_OR = -29.3364710172 - - # Other system's Dalton OR value, all validated #PyCC OR values - #H2O_OR = -17.257079066 #H2O = 17.257079081719 - #HF_OR = 9.6113353644 #HF = 9.611335367514 - #HCl_OR = -19.34209144399 #HCl = -19.342091493471 - - assert(abs(OR - CO_OR) < 1e-7) diff --git a/pycc/tests/test_038_sim_quadresp.py b/pycc/tests/test_038_sim_quadresp.py index a6e2765..37576f4 100644 --- a/pycc/tests/test_038_sim_quadresp.py +++ b/pycc/tests/test_038_sim_quadresp.py @@ -7,55 +7,12 @@ import pycc import pytest from ..data.molecules import * - -def test_PNO_ccsd_SHG(): - """ H2O Second Harmonic Generation PNO-CCSD Test using local filter""" - psi4.set_memory('2 GiB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'aug-cc-pvdz', - 'scf_type': 'pk', - 'freeze_core': 'false', - 'e_convergence': 1e-12, - 'd_convergence': 1e-12, - 'r_convergence': 1e-12}) - mol = psi4.geometry(moldict["H2O_D"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - e_conv = 1e-12 - r_conv = 1e-12 - - cc = pycc.ccwfn(rhf_wfn, local="PNO", local_cutoff=0, filter=True) - ecc = cc.solve_cc(e_conv, r_conv) - hbar = pycc.cchbar(cc) - cclambda = pycc.cclambda(cc, hbar) - lecc = cclambda.solve_lambda(e_conv, r_conv) - density = pycc.ccdensity(cc, cclambda) - - resp = pycc.ccresponse(density) - - # SHG frequencies - omega1 = 0.0656 - omega2 = 0.0656 - - resp.pert_quadresp(omega1, omega2) - SHG = resp.hyperpolar() - - #Dalton - H2O_SHG = -19.7591180824 - - ### Untruncated ### - # Other system's Dalton SHG value, all validated #PyCC SHG values - #CO_SHG = -32.4314012752 #CO = -32.431401275449 - #HF_SHG = 10.23985062319 #HF = 10.239850624779 - #HCl_SHG = -21.348258444480 #HCl = -21.348258543702 - - assert(abs(SHG - H2O_SHG) < 1e-7) def test_PNOpp_ccsd_OR(): """ CO Optical Refractivity PNO++-CCSD Test using local filter""" psi4.set_memory('2 GiB') psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'aug-cc-pvdz', + psi4.set_options({'basis': 'cc-pvdz', 'scf_type': 'pk', 'freeze_core': 'false', 'e_convergence': 1e-12, @@ -95,40 +52,4 @@ def test_PNOpp_ccsd_OR(): #can only compare to itself OR_sim = -14.631284641281 assert(abs(OR - OR_sim) < 1e-10) - -def test_CPNOpp_ccsd_SHG(): - """ H2O Second Harmonic Generation CPNO++-CCSD Test using local filter""" - psi4.set_memory('2 GiB') - psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'aug-cc-pvdz', - 'scf_type': 'pk', - 'freeze_core': 'false', - 'e_convergence': 1e-12, - 'd_convergence': 1e-12, - 'r_convergence': 1e-12}) - mol = psi4.geometry(moldict["H2O_D"]) - rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) - - e_conv = 1e-12 - r_conv = 1e-12 - - #Testing different localization scheme for MOS -> Foster-Boys - cc = pycc.ccwfn(rhf_wfn, local_mos = 'BOYS', local="CPNO++", local_cutoff = 1e-7, filter=True) - ecc = cc.solve_cc(e_conv, r_conv) - hbar = pycc.cchbar(cc) - cclambda = pycc.cclambda(cc, hbar) - lecc = cclambda.solve_lambda(e_conv, r_conv) - density = pycc.ccdensity(cc, cclambda) - - resp = pycc.ccresponse(density) - - #SHG frequencies - omega1 = 0.0656 - omega2 = 0.0656 - - resp.pert_quadresp(omega1, omega2) - SHG = resp.hyperpolar() - - #can only compare to itself - SHG_sim = -17.874897845906 - assert(abs(SHG - SHG_sim) < 1e-10) + From f1763b9c36b87ab3b6e01dc2c9605c7996ef9144 Mon Sep 17 00:00:00 2001 From: Jose Marc Madriaga Date: Fri, 19 Apr 2024 15:45:06 -0400 Subject: [PATCH 15/21] testing test_038 --- pycc/tests/__init__.py | 3 + pycc/tests/test_001_pycc.py | 12 ++ pycc/tests/test_002_ccsd_energy.py | 41 ++++++ pycc/tests/test_003_ccsd_lambda.py | 53 ++++++++ pycc/tests/test_004_ccsd_density.py | 59 +++++++++ pycc/tests/test_005_ccsd_t_energy.py | 52 ++++++++ pycc/tests/test_006_rtccsd.py | 72 +++++++++++ pycc/tests/test_007_dipole.py | 58 +++++++++ pycc/tests/test_008_fft.py | 56 ++++++++ pycc/tests/test_009_pade.py | 49 +++++++ pycc/tests/test_010_denoise.py | 42 ++++++ pycc/tests/test_010_denoise/ref_010.npy | Bin 0 -> 8128 bytes pycc/tests/test_011_damp.py | 42 ++++++ pycc/tests/test_011_damp/ref_011.npy | Bin 0 -> 8128 bytes pycc/tests/test_012_FWHM.py | 23 ++++ pycc/tests/test_013_pnocc.py | 77 +++++++++++ pycc/tests/test_014_field.py | 77 +++++++++++ pycc/tests/test_015_ints.py | 64 +++++++++ pycc/tests/test_016_chk.py | 108 ++++++++++++++++ pycc/tests/test_016_chk/chk_5.pk | Bin 0 -> 3055 bytes pycc/tests/test_016_chk/chk_full.pk | Bin 0 -> 3055 bytes pycc/tests/test_016_chk/output.pk | Bin 0 -> 11261 bytes pycc/tests/test_016_chk/output_full.pk | Bin 0 -> 21963 bytes pycc/tests/test_016_chk/ref_016_chk.py | 68 ++++++++++ pycc/tests/test_016_chk/t_out.pk | Bin 0 -> 158388 bytes pycc/tests/test_016_chk/t_out_full.pk | Bin 0 -> 310558 bytes pycc/tests/test_017_ccd.py | 42 ++++++ pycc/tests/test_018_paocc.py | 108 ++++++++++++++++ pycc/tests/test_019_localrt.py | 144 +++++++++++++++++++++ pycc/tests/test_019_localrt/wfn.npy | Bin 0 -> 50027 bytes pycc/tests/test_020_cc2.py | 75 +++++++++++ pycc/tests/test_021_rk4.py | 99 ++++++++++++++ pycc/tests/test_022_adap_int.py | 102 +++++++++++++++ pycc/tests/test_023_ms_int.py | 114 ++++++++++++++++ pycc/tests/test_024_contract_cpu.py | 102 +++++++++++++++ pycc/tests/test_025_contract_gpu.py | 103 +++++++++++++++ pycc/tests/test_026_autocorrelation.py | 78 +++++++++++ pycc/tests/test_027_linresp.py | 82 ++++++++++++ pycc/tests/test_028_pnoppcc.py | 78 +++++++++++ pycc/tests/test_029_delta.py | 27 ++++ pycc/tests/test_030_sp.py | 92 +++++++++++++ pycc/tests/test_031_cc3.py | 89 +++++++++++++ pycc/tests/test_032_localccd.py | 124 ++++++++++++++++++ pycc/tests/test_033_localccsd.py | 124 ++++++++++++++++++ pycc/tests/test_034_ccsd_t_density.py | 85 ++++++++++++ pycc/tests/test_035_eomccsd.py | 164 ++++++++++++++++++++++++ pycc/tests/test_036_cpnoppcc.py | 80 ++++++++++++ pycc/tests/test_037_quadresp.py | 93 ++++++++++++++ pycc/tests/test_038_sim_quadresp.py | 83 +++++++++++- 49 files changed, 3042 insertions(+), 2 deletions(-) create mode 100644 pycc/tests/__init__.py create mode 100644 pycc/tests/test_001_pycc.py create mode 100644 pycc/tests/test_002_ccsd_energy.py create mode 100644 pycc/tests/test_003_ccsd_lambda.py create mode 100644 pycc/tests/test_004_ccsd_density.py create mode 100644 pycc/tests/test_005_ccsd_t_energy.py create mode 100644 pycc/tests/test_006_rtccsd.py create mode 100644 pycc/tests/test_007_dipole.py create mode 100644 pycc/tests/test_008_fft.py create mode 100644 pycc/tests/test_009_pade.py create mode 100644 pycc/tests/test_010_denoise.py create mode 100644 pycc/tests/test_010_denoise/ref_010.npy create mode 100644 pycc/tests/test_011_damp.py create mode 100644 pycc/tests/test_011_damp/ref_011.npy create mode 100644 pycc/tests/test_012_FWHM.py create mode 100644 pycc/tests/test_013_pnocc.py create mode 100644 pycc/tests/test_014_field.py create mode 100644 pycc/tests/test_015_ints.py create mode 100644 pycc/tests/test_016_chk.py create mode 100644 pycc/tests/test_016_chk/chk_5.pk create mode 100644 pycc/tests/test_016_chk/chk_full.pk create mode 100644 pycc/tests/test_016_chk/output.pk create mode 100644 pycc/tests/test_016_chk/output_full.pk create mode 100644 pycc/tests/test_016_chk/ref_016_chk.py create mode 100644 pycc/tests/test_016_chk/t_out.pk create mode 100644 pycc/tests/test_016_chk/t_out_full.pk create mode 100644 pycc/tests/test_017_ccd.py create mode 100644 pycc/tests/test_018_paocc.py create mode 100644 pycc/tests/test_019_localrt.py create mode 100644 pycc/tests/test_019_localrt/wfn.npy create mode 100644 pycc/tests/test_020_cc2.py create mode 100644 pycc/tests/test_021_rk4.py create mode 100644 pycc/tests/test_022_adap_int.py create mode 100644 pycc/tests/test_023_ms_int.py create mode 100644 pycc/tests/test_024_contract_cpu.py create mode 100644 pycc/tests/test_025_contract_gpu.py create mode 100644 pycc/tests/test_026_autocorrelation.py create mode 100644 pycc/tests/test_027_linresp.py create mode 100644 pycc/tests/test_028_pnoppcc.py create mode 100644 pycc/tests/test_029_delta.py create mode 100644 pycc/tests/test_030_sp.py create mode 100644 pycc/tests/test_031_cc3.py create mode 100644 pycc/tests/test_032_localccd.py create mode 100644 pycc/tests/test_033_localccsd.py create mode 100644 pycc/tests/test_034_ccsd_t_density.py create mode 100644 pycc/tests/test_035_eomccsd.py create mode 100644 pycc/tests/test_036_cpnoppcc.py create mode 100644 pycc/tests/test_037_quadresp.py diff --git a/pycc/tests/__init__.py b/pycc/tests/__init__.py new file mode 100644 index 0000000..325e75d --- /dev/null +++ b/pycc/tests/__init__.py @@ -0,0 +1,3 @@ +""" +Empty init file in case you choose a package besides PyTest such as Nose which may look for such a file +""" diff --git a/pycc/tests/test_001_pycc.py b/pycc/tests/test_001_pycc.py new file mode 100644 index 0000000..4ce6440 --- /dev/null +++ b/pycc/tests/test_001_pycc.py @@ -0,0 +1,12 @@ +""" +Import test for the pycc package. +""" + +# Import package, test suite, and other packages as needed +import pycc +import pytest +import sys + +def test_pycc_imported(): + """Sample test, will always pass so long as import statement worked""" + assert "pycc" in sys.modules diff --git a/pycc/tests/test_002_ccsd_energy.py b/pycc/tests/test_002_ccsd_energy.py new file mode 100644 index 0000000..93e6052 --- /dev/null +++ b/pycc/tests/test_002_ccsd_energy.py @@ -0,0 +1,41 @@ +""" +Test CCSD equation solution using various molecule test cases. +""" + +# Import package, test suite, and other packages as needed +import psi4 +import pycc +import pytest +from ..data.molecules import * + +def test_ccsd_h2o(): + # Psi4 Setup + psi4.set_memory('2 GB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'STO-3G', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'true', + 'e_convergence': 1e-12, + 'd_convergence': 1e-12, + 'r_convergence': 1e-12, + 'diis': 1}) + mol = psi4.geometry(moldict["H2O"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + maxiter = 75 + e_conv = 1e-12 + r_conv = 1e-12 + + ccsd = pycc.ccwfn(rhf_wfn) + eccsd = ccsd.solve_cc(e_conv,r_conv,maxiter) + epsi4 = -0.070616830152761 + assert (abs(epsi4 - eccsd) < 1e-11) + + # cc-pVDZ basis set + psi4.set_options({'basis': 'cc-pVDZ'}) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + ccsd = pycc.ccwfn(rhf_wfn) + eccsd = ccsd.solve_cc(e_conv,r_conv,maxiter) + epsi4 = -0.222029814166783 + assert (abs(epsi4 - eccsd) < 1e-11) diff --git a/pycc/tests/test_003_ccsd_lambda.py b/pycc/tests/test_003_ccsd_lambda.py new file mode 100644 index 0000000..f3ee6d8 --- /dev/null +++ b/pycc/tests/test_003_ccsd_lambda.py @@ -0,0 +1,53 @@ +""" +Test CCSD Lambda equation solution using various molecule test cases. +""" + +# Import package, test suite, and other packages as needed +import psi4 +import pycc +import pytest +from ..data.molecules import * + + +def test_lambda_ccsd_h2o(): + """H2O STO-3G""" + # Psi4 Setup + psi4.set_memory('2 GB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'STO-3G', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'true', + 'e_convergence': 1e-12, + 'd_convergence': 1e-12, + 'r_convergence': 1e-12, + 'diis': 1}) + mol = psi4.geometry(moldict["H2O"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + maxiter = 75 + e_conv = 1e-12 + r_conv = 1e-12 + + ccsd = pycc.ccwfn(rhf_wfn) + eccsd = ccsd.solve_cc(e_conv, r_conv) + hbar = pycc.cchbar(ccsd) + cclambda = pycc.cclambda(ccsd, hbar) + lccsd = cclambda.solve_lambda(e_conv, r_conv) + epsi4 = -0.070616830152761 + lpsi4 = -0.068826452648939 + assert (abs(epsi4 - eccsd) < 1e-11) + assert (abs(lpsi4 - lccsd) < 1e-11) + + # cc-pVDZ basis set + psi4.set_options({'basis': 'cc-pVDZ'}) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + ccsd = pycc.ccwfn(rhf_wfn) + eccsd = ccsd.solve_cc(e_conv,r_conv,maxiter) + hbar = pycc.cchbar(ccsd) + cclambda = pycc.cclambda(ccsd, hbar) + lccsd = cclambda.solve_lambda(e_conv, r_conv) + epsi4 = -0.222029814166783 + lpsi4 = -0.217838951550509 + assert (abs(epsi4 - eccsd) < 1e-11) + assert (abs(lpsi4 - lccsd) < 1e-11) diff --git a/pycc/tests/test_004_ccsd_density.py b/pycc/tests/test_004_ccsd_density.py new file mode 100644 index 0000000..cd1c23c --- /dev/null +++ b/pycc/tests/test_004_ccsd_density.py @@ -0,0 +1,59 @@ + +""" +Test CCSD density equations using various molecule test cases. +""" + +# Import package, test suite, and other packages as needed +import psi4 +import pycc +import pytest +from ..data.molecules import * + + +def test_density_ccsd_h2o(): + """H2O""" + # Psi4 Setup + psi4.set_memory('2 GB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'STO-3G', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'true', + 'e_convergence': 1e-12, + 'd_convergence': 1e-12, + 'r_convergence': 1e-12, + 'diis': 1}) + mol = psi4.geometry(moldict["H2O"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + maxiter = 75 + e_conv = 1e-12 + r_conv = 1e-12 + + ccsd = pycc.ccwfn(rhf_wfn) + eccsd = ccsd.solve_cc(e_conv, r_conv) + hbar = pycc.cchbar(ccsd) + cclambda = pycc.cclambda(ccsd, hbar) + lccsd = cclambda.solve_lambda(e_conv, r_conv) + epsi4 = -0.070616830152761 + lpsi4 = -0.068826452648939 + ccdensity = pycc.ccdensity(ccsd, cclambda) + ecc_density = ccdensity.compute_energy() + assert (abs(epsi4 - eccsd) < 1e-11) + assert (abs(lpsi4 - lccsd) < 1e-11) + assert (abs(epsi4 - ecc_density) < 1e-11) + + psi4.set_options({'basis': 'cc-pVDZ'}) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + ccsd = pycc.ccwfn(rhf_wfn) + eccsd = ccsd.solve_cc(e_conv, r_conv) + hbar = pycc.cchbar(ccsd) + cclambda = pycc.cclambda(ccsd, hbar) + lccsd = cclambda.solve_lambda(e_conv, r_conv) + epsi4 = -0.222029814166783 + lpsi4 = -0.217838951550509 + ccdensity = pycc.ccdensity(ccsd, cclambda) + ecc_density = ccdensity.compute_energy() + assert (abs(epsi4 - eccsd) < 1e-11) + assert (abs(lpsi4 - lccsd) < 1e-11) + assert (abs(epsi4 - ecc_density) < 1e-11) diff --git a/pycc/tests/test_005_ccsd_t_energy.py b/pycc/tests/test_005_ccsd_t_energy.py new file mode 100644 index 0000000..f14a8af --- /dev/null +++ b/pycc/tests/test_005_ccsd_t_energy.py @@ -0,0 +1,52 @@ +""" +Test CCSD equation solution using various molecule test cases. +""" + +# Import package, test suite, and other packages as needed +import psi4 +import pycc +import pytest +from ..data.molecules import * +from ..cctriples import t_vikings, t_vikings_inverted, t_tjl + +def test_ccsd_t_h2o(): + """H2O cc-pVDZ""" + # Psi4 Setup + psi4.set_memory('2 GB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'STO-3G', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'true', + 'e_convergence': 1e-12, + 'd_convergence': 1e-12, + 'r_convergence': 1e-12, + 'diis': 1}) + mol = psi4.geometry(moldict["H2O"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + maxiter = 75 + e_conv = 1e-12 + r_conv = 1e-12 + + cc = pycc.ccwfn(rhf_wfn, model='ccsd(t)') + eccsd = cc.solve_cc(e_conv,r_conv,maxiter) + et_vik_ijk = t_vikings(cc) + et_vik_abc = t_vikings_inverted(cc) + et_tjl = t_tjl(cc) + epsi4 = -0.000099957499645 + assert (abs(epsi4 - et_vik_ijk) < 1e-11) + assert (abs(epsi4 - et_vik_abc) < 1e-11) + assert (abs(epsi4 - et_tjl) < 1e-11) + + psi4.set_options({'basis': 'cc-pVDZ'}) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + cc = pycc.ccwfn(rhf_wfn, model='ccsd(t)') + eccsd = cc.solve_cc(e_conv,r_conv,maxiter) + et_vik_ijk = t_vikings(cc) + et_vik_abc = t_vikings_inverted(cc) + et_tjl = t_tjl(cc) + epsi4 = -0.003861236558801 + assert (abs(epsi4 - et_vik_ijk) < 1e-11) + assert (abs(epsi4 - et_vik_abc) < 1e-11) + assert (abs(epsi4 - et_tjl) < 1e-11) diff --git a/pycc/tests/test_006_rtccsd.py b/pycc/tests/test_006_rtccsd.py new file mode 100644 index 0000000..98cda54 --- /dev/null +++ b/pycc/tests/test_006_rtccsd.py @@ -0,0 +1,72 @@ +""" +Test RT-CCSD propagation on He atom. +""" + +# Import package, test suite, and other packages as needed +import psi4 +import pycc +import pytest +from scipy.integrate import complex_ode as ode +from pycc.rt.lasers import sine_square_laser +from ..data.molecules import * + +def test_rtcc_he_cc_pvdz(): + """He cc-pVDZ""" + psi4.set_memory('2 GiB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-13, + 'd_convergence': 1e-13, + 'r_convergence': 1e-13, + 'diis': 1}) + mol = psi4.geometry(moldict["He"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + e_conv = 1e-13 + r_conv = 1e-13 + + cc = pycc.ccwfn(rhf_wfn) + ecc = cc.solve_cc(e_conv, r_conv) + + hbar = pycc.cchbar(cc) + + cclambda = pycc.cclambda(cc, hbar) + lecc = cclambda.solve_lambda(e_conv, r_conv) + + ccdensity = pycc.ccdensity(cc, cclambda) + + # Sine squared pulse (a.u.) + F_str = 1.0 + omega = 2.87 + tprime = 5.0 + V = sine_square_laser(F_str, omega, tprime) + + # RT-CC Setup + phase = 0 + t0 = 0 + tf = 1.0 + h = 0.01 + rtcc = pycc.rtcc(cc, cclambda, ccdensity, V) + y0 = rtcc.collect_amps(cc.t1, cc.t2, cclambda.l1, cclambda.l2, phase).astype('complex128') + ODE = ode(rtcc.f).set_integrator('vode',atol=1e-13,rtol=1e-13) + ODE.set_initial_value(y0, t0) + + t1, t2, l1, l2, phase = rtcc.extract_amps(y0) + mu0_x, mu0_y, mu0_z = rtcc.dipole(t1, t2, l1, l2) + ecc0 = rtcc.lagrangian(t0, t1, t2, l1, l2) + + mu_z_ref = 0.008400738202694 # a.u. + + while ODE.successful() and ODE.t < tf: + y = ODE.integrate(ODE.t+h) + t = ODE.t + t1, t2, l1, l2, phase = rtcc.extract_amps(y) + mu_x, mu_y, mu_z = rtcc.dipole(t1, t2, l1, l2) + ecc = rtcc.lagrangian(t, t1, t2, l1, l2) + + print(mu_z) + assert (abs(mu_z_ref - mu_z.real) < 1e-10) + diff --git a/pycc/tests/test_007_dipole.py b/pycc/tests/test_007_dipole.py new file mode 100644 index 0000000..e805667 --- /dev/null +++ b/pycc/tests/test_007_dipole.py @@ -0,0 +1,58 @@ +""" +Test CCSD electric and magnetic dipole on H2 dimer. +""" + +# Import package, test suite, and other packages as needed +import psi4 +import pycc +import pytest +import numpy as np +from ..data.molecules import * + +def test_dipole_h2_2_cc_pvdz(): + """H4 cc-pVDZ""" + psi4.set_memory('2 GiB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-13, + 'd_convergence': 1e-13, + 'r_convergence': 1e-13, + 'diis': 1}) + mol = psi4.geometry(moldict["(H2)_2"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + e_conv = 1e-13 + r_conv = 1e-13 + + cc = pycc.ccwfn(rhf_wfn) + ecc = cc.solve_cc(e_conv, r_conv) + + hbar = pycc.cchbar(cc) + + cclambda = pycc.cclambda(cc, hbar) + lecc = cclambda.solve_lambda(e_conv, r_conv) + + ccdensity = pycc.ccdensity(cc, cclambda) + + # no laser + rtcc = pycc.rtcc(cc, cclambda, ccdensity, None, magnetic = True) + y0 = rtcc.collect_amps(cc.t1, cc.t2, cclambda.l1, cclambda.l2, ecc).astype('complex128') + t1, t2, l1, l2, phase = rtcc.extract_amps(y0) + + ref = np.array([0, 0, -0.0007395036977002]) # computed by removing SCF from original ref + + mu_x, mu_y, mu_z = rtcc.dipole(t1, t2, l1, l2) + + assert (abs(ref[0] - mu_x) < 1E-10) + assert (abs(ref[1] - mu_y) < 1E-10) + assert (abs(ref[2] - mu_z) < 1E-10) + + ref = [0, 0, -2.3037968376087573E-5] + m_x, m_y, m_z = rtcc.dipole(t1, t2, l1, l2, magnetic = True) + + assert (abs(ref[0]*1.0j - m_x) < 1E-10) + assert (abs(ref[1]*1.0j - m_y) < 1E-10) + assert (abs(ref[2]*1.0j - m_z) < 1E-10) diff --git a/pycc/tests/test_008_fft.py b/pycc/tests/test_008_fft.py new file mode 100644 index 0000000..b78c516 --- /dev/null +++ b/pycc/tests/test_008_fft.py @@ -0,0 +1,56 @@ +""" +FFT test for the real-time submodule. +""" + +# Import package, test suite, and other packages as needed +from pycc.rt.utils import FT +from scipy.fft import fft,fftfreq +import pytest +import numpy as np + +def test_ft(): + np.random.seed(7) + y = np.random.rand(500) + + w,i = FT(y) + + # rt.FT returns only the symmetric part + i_ref = fft(y)[1:500//2] + w_ref = fftfreq(500)[1:500//2] * 2*np.pi + + assert np.allclose(w, w_ref) + assert np.allclose(i, i_ref) + +def test_ft_norm(): + np.random.seed(10) + y = np.random.rand(500) + + w,i = FT(y,norm=True) + + w_ref = fftfreq(500)[1:500//2] * 2*np.pi + i_ref = fft(y)[1:500//2] + + # norm handles real and imaginary normalization separately + re = np.real(i_ref) / np.abs(np.real(i_ref)).max() + im = np.imag(i_ref) / np.abs(np.imag(i_ref)).max() + i_ref = (re + im*1j) + + assert np.abs((np.abs(np.real(i)).max() - 1)) < 1E-8 + assert np.abs((np.abs(np.imag(i)).max() - 1)) < 1E-8 + assert np.allclose(w, w_ref) + assert np.allclose(i, i_ref) + +def test_ft_sanity(): + '''given enough points, FFT[sin(t) + cos(3t)] should have one real and imaginary + peak at 1 and 3, respectively, but numerically there will be slight errors''' + t = np.linspace(0,2*np.pi*100,10000) + y = np.sin(t) + np.cos(3*t) + dt = t[-1] - t[-2] + + w, i = FT(y,dt=dt,norm=True) + + re_max = np.argmax(np.abs(np.real(i))) + im_max = np.argmax(np.abs(np.imag(i))) + + assert (w[re_max] - 3) < 1E-4 + assert (w[im_max] - 1) < 1E-4 diff --git a/pycc/tests/test_009_pade.py b/pycc/tests/test_009_pade.py new file mode 100644 index 0000000..8a42618 --- /dev/null +++ b/pycc/tests/test_009_pade.py @@ -0,0 +1,49 @@ +""" +Test real-time module Padé approximant to a Fourier series. +""" + +# Import package, test suite, and other packages as needed +from pycc.rt.utils import Pade,damp +import pytest +import numpy as np + +def test_pade_sanity(): + """Padé should find correct peaks for sin(2t) + cos(4t) + iff damped""" + t = np.linspace(0,2*np.pi*20,1000) + y = np.sin(2*t) + np.cos(4*t) + dt = t[-1] - t[-2] + + p = Pade(damp(y,dt,50),dt=dt) + p.build() + + w = np.linspace(0,10,101) + i = p.approx(w,norm=True) + + re_max = np.argmax(np.abs(np.real(i))) + im_max = np.argmax(np.abs(np.imag(i))) + + assert np.real(i)[re_max] == 1 + assert np.imag(i)[im_max] == -1 + assert (w[re_max] - 4) < 1E-4 + assert (w[im_max] - 2) < 1E-4 + +@pytest.mark.xfail +def test_pade_sanity_xfail(): + """Padé should find correct peaks for sin(2t) + cos(4t) + iff damped""" + t = np.linspace(0,2*np.pi*20,1000) + y = np.sin(2*t) + np.cos(4*t) + dt = t[-1] - t[-2] + + p = Pade(y,dt=dt) + p.build() + + w = np.linspace(0,10,101) + i = p.approx(w,norm=True) + + re_max = np.argmax(np.abs(np.real(i))) + im_max = np.argmax(np.abs(np.imag(i))) + + assert (w[re_max] - 4) < 1E-4 + assert (w[im_max] - 2) < 1E-4 diff --git a/pycc/tests/test_010_denoise.py b/pycc/tests/test_010_denoise.py new file mode 100644 index 0000000..747ea7a --- /dev/null +++ b/pycc/tests/test_010_denoise.py @@ -0,0 +1,42 @@ +# Import required packages +import numpy as np +import pytest +import os +from pycc.rt.utils import denoise +from pytest import fixture +from distutils import dir_util + +@fixture +def datadir(tmpdir, request): + ''' + from: https://stackoverflow.com/a/29631801 + Fixture responsible for searching a folder with the same name of test + module and, if available, moving all contents to a temporary directory so + tests can use them freely. + ''' + filename = request.module.__file__ + test_dir, _ = os.path.splitext(filename) + + if os.path.isdir(test_dir): + dir_util.copy_tree(test_dir, str(tmpdir)) + else: + raise FileNotFoundError("Test folder not found.") + + return tmpdir + +def test_denoise(datadir): + # Define function + np.random.seed(10) + timestep = 0.001 + t = np.arange(0, 1, timestep) + f = np.cos(2*np.pi*12*t) + np.sin(2*np.pi*50*t) + f = f + np.random.randn(len(t)) + + ref_file = datadir.join(f"ref_010.npy") + ref_array = np.load(str(ref_file)) + + test_array = denoise(f, 100, timestep) + + assert len(test_array) != 0, "The test array is empty" + assert len(test_array) == len(ref_array), "The test array is of a different length than the valid array" + assert np.allclose(ref_array, test_array), "The test and valid array are not equal" diff --git a/pycc/tests/test_010_denoise/ref_010.npy b/pycc/tests/test_010_denoise/ref_010.npy new file mode 100644 index 0000000000000000000000000000000000000000..acd55b93d22c3ba79f289ccfbfffa99062208c3c GIT binary patch literal 8128 zcmbW)X*3pU*9Y)ar;v^$B#Dw}P=upQTXGVeA_+;6Oi>b{66&as24yIeRGO4BHJno0 z7?L4lW^O~~d3NLRuJ-%kx!1Bf?|XgQ`}(p!>~&rLU%;-tJ9YQ5&2X9FCShUebl6cs zQB*?NYLmn|Q3(6%x)nDjVAm_> 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request.module.__file__ + test_dir, _ = os.path.splitext(filename) + + if os.path.isdir(test_dir): + dir_util.copy_tree(test_dir, str(tmpdir)) + else: + raise FileNotFoundError("Test folder not found.") + + return tmpdir + +def test_damp(datadir): + #Define function + np.random.seed(10) + timestep = 0.001 + t = np.arange(0, 1, timestep) + f = np.cos(2*np.pi*12*t) + np.sin(2*np.pi*50*t) + f = f + np.random.randn(len(t)) + + ref_file = datadir.join(f"ref_011.npy") + ref_array = np.load(str(ref_file)) + + test_array = damp(f, timestep, 150) + + assert len(test_array) != 0, "The test array was empty" + assert len(test_array) == len(ref_array), "The length of the test and the valid array are not equal" + assert np.allclose(ref_array, test_array), "The test and valid array are not equal" diff --git a/pycc/tests/test_011_damp/ref_011.npy b/pycc/tests/test_011_damp/ref_011.npy new file mode 100644 index 0000000000000000000000000000000000000000..80e794e20fcb560f225841cc05d1b6ff5eff08cd GIT 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diff --git a/pycc/tests/test_020_cc2.py b/pycc/tests/test_020_cc2.py new file mode 100644 index 0000000..741f1a0 --- /dev/null +++ b/pycc/tests/test_020_cc2.py @@ -0,0 +1,75 @@ +""" +Test CC2 equation solution using various molecule test cases. +""" + +# Import package, test suite, and other packages as needed +import psi4 +import pycc +import pytest +from ..data.molecules import * + +def test_cc2_h2o(): + # Psi4 Setup + psi4.set_memory('2 GB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-12, + 'd_convergence': 1e-12, + 'r_convergence': 1e-12, + 'diis': 1}) + mol = psi4.geometry(moldict["H2O"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + maxiter = 75 + e_conv = 1e-12 + r_conv = 1e-12 + cc = pycc.ccwfn(rhf_wfn, model='CC2') + ecc = cc.solve_cc(e_conv,r_conv,maxiter) + epsi4 = -0.215857544656 + assert (abs(epsi4 - ecc) < 1e-11) + + hbar = pycc.cchbar(cc) + cclambda = pycc.cclambda(cc, hbar) + lcc = cclambda.solve_lambda(e_conv, r_conv) + lcc_psi4 = -0.215765740373555 + assert(abs(lcc - lcc_psi4) < 1e-11) + + ccdensity = pycc.ccdensity(cc, cclambda) + ecc = ccdensity.compute_energy() + assert (abs(epsi4 - ecc) < 1e-11) + +def test_cc2_h2(): + # Psi4 Setup + psi4.set_memory('2 GB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-12, + 'd_convergence': 1e-12, + 'r_convergence': 1e-12, + 'diis': 1}) + mol = psi4.geometry(moldict["H2"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + maxiter = 75 + e_conv = 1e-12 + r_conv = 1e-12 + cc = pycc.ccwfn(rhf_wfn, model='CC2') + ecc = cc.solve_cc(e_conv,r_conv,maxiter) + epsi4 = -0.026445902512140185 + assert (abs(epsi4 - ecc) < 1e-11) + + hbar = pycc.cchbar(cc) + cclambda = pycc.cclambda(cc, hbar) + lcc = cclambda.solve_lambda(e_conv, r_conv) + lcc_psi4 = -0.026443139737993 + assert(abs(lcc - lcc_psi4) < 1e-11) + + ccdensity = pycc.ccdensity(cc, cclambda) + ecc = ccdensity.compute_energy() + assert (abs(epsi4 - ecc) < 1e-11) \ No newline at end of file diff --git a/pycc/tests/test_021_rk4.py b/pycc/tests/test_021_rk4.py new file mode 100644 index 0000000..1e297fe --- /dev/null +++ b/pycc/tests/test_021_rk4.py @@ -0,0 +1,99 @@ +""" +Test RT-CCSD propagation with RK4 integrator on water molecule. +""" + +# Import package, test suite, and other packages as needed +import psi4 +import numpy as np +import pycc +import pytest +from pycc.rt.integrators import rk4 +from pycc.rt.lasers import gaussian_laser +from ..data.molecules import * + + +def test_rtcc_water_cc_pvdz(): + """H2O cc-pVDZ""" + psi4.set_memory('2 GiB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-13, + 'd_convergence': 1e-13, + 'r_convergence': 1e-13, + 'diis': 1}) + mol = psi4.geometry(moldict["H2O"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + e_conv = 1e-13 + r_conv = 1e-13 + + cc = pycc.ccwfn(rhf_wfn) + ecc = cc.solve_cc(e_conv, r_conv) + + hbar = pycc.cchbar(cc) + + cclambda = pycc.cclambda(cc, hbar) + lecc = cclambda.solve_lambda(e_conv, r_conv) + + ccdensity = pycc.ccdensity(cc, cclambda) + + # Gaussian pulse (a.u.) + F_str = 0.01 + omega = 0 + sigma = 0.01 + center = 0.05 + V = gaussian_laser(F_str, omega, sigma, center) + + # RT-CC Setup + phase = 0 + t0 = 0 + tf = 0.1 + h = 0.01 + t = t0 + rtcc = pycc.rtcc(cc, cclambda, ccdensity, V) + y0 = rtcc.collect_amps(cc.t1, cc.t2, cclambda.l1, cclambda.l2, phase).astype('complex128') + y = y0 + ODE = rk4(h) + t1, t2, l1, l2, phase = rtcc.extract_amps(y0) + mu0_x, mu0_y, mu0_z = rtcc.dipole(t1, t2, l1, l2) + ecc0 = rtcc.lagrangian(t0, t1, t2, l1, l2) + + # For saving data at each time step. + """ + dip_x = [] + dip_y = [] + dip_z = [] + time_points = [] + dip_x.append(mu0_x) + dip_y.append(mu0_y) + dip_z.append(mu0_z) + time_points.append(t) + """ + + while t < tf: + y = ODE(rtcc.f, t, y) + t += h + t1, t2, l1, l2, phase = rtcc.extract_amps(y) + mu_x, mu_y, mu_z = rtcc.dipole(t1, t2, l1, l2) + ecc = rtcc.lagrangian(t, t1, t2, l1, l2) + """ + dip_x.append(mu_x) + dip_y.append(mu_y) + dip_z.append(mu_z) + time_points.append(t) + """ + + print(mu_z) + mu_z_ref = -0.0780067603267549 # computed by removing SCF from original ref + assert (abs(mu_z_ref - mu_z.real) < 1e-4) + + #return (dip_x, dip_y, dip_z, time_points) + +#dip = test_rtcc_water_cc_pvdz() +#np.savez('h2o_F_0.01_h_0.01_t_1_rk4', dip_x=dip[0], dip_y=dip[1], dip_z=dip[2], time_points=dip[3]) + + + diff --git a/pycc/tests/test_022_adap_int.py b/pycc/tests/test_022_adap_int.py new file mode 100644 index 0000000..4cf520a --- /dev/null +++ b/pycc/tests/test_022_adap_int.py @@ -0,0 +1,102 @@ +""" +Test RT-CCSD propagation with Cash-Karp integrator (adaptive) on water molecule. +""" + +# Import package, test suite, and other packages as needed +import psi4 +import numpy as np +import pycc +import pytest +from pycc.rt.integrators import ck +from pycc.rt.lasers import gaussian_laser +from ..data.molecules import * + + +def test_rtcc_water_cc_pvdz(): + """H2O cc-pVDZ""" + psi4.set_memory('2 GiB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-13, + 'd_convergence': 1e-13, + 'r_convergence': 1e-13, + 'diis': 1}) + mol = psi4.geometry(moldict["H2O"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + e_conv = 1e-13 + r_conv = 1e-13 + + cc = pycc.ccwfn(rhf_wfn) + ecc = cc.solve_cc(e_conv, r_conv) + + hbar = pycc.cchbar(cc) + + cclambda = pycc.cclambda(cc, hbar) + lecc = cclambda.solve_lambda(e_conv, r_conv) + + ccdensity = pycc.ccdensity(cc, cclambda) + + # Gaussian pulse (a.u.) + F_str = 0.01 + omega = 0 + sigma = 0.01 + center = 0.05 + V = gaussian_laser(F_str, omega, sigma, center) + + # RT-CC Setup + phase = 0 + t0 = 0 + tf = 1 + h = 0.01 + t = t0 + rtcc = pycc.rtcc(cc, cclambda, ccdensity, V) + y0 = rtcc.collect_amps(cc.t1, cc.t2, cclambda.l1, cclambda.l2, phase).astype('complex128') + y = y0 + # Setting for the adaptive integrator + maxiter = 10 + yconv = 1e-7 + ODE = ck(maxiter, yconv) + t1, t2, l1, l2, phase = rtcc.extract_amps(y0) + mu0_x, mu0_y, mu0_z = rtcc.dipole(t1, t2, l1, l2) + ecc0 = rtcc.lagrangian(t0, t1, t2, l1, l2) + + # For saving data at each time step. + """ + dip_x = [] + dip_y = [] + dip_z = [] + time_points = [] + dip_x.append(mu0_x) + dip_y.append(mu0_y) + dip_z.append(mu0_z) + time_points.append(t) + """ + + while t < tf: + (y, h_old, h) = ODE(rtcc.f, t, y, h) + t += h_old + t1, t2, l1, l2, phase = rtcc.extract_amps(y) + mu_x, mu_y, mu_z = rtcc.dipole(t1, t2, l1, l2) + ecc = rtcc.lagrangian(t, t1, t2, l1, l2) + """ + dip_x.append(mu_x) + dip_y.append(mu_y) + dip_z.append(mu_z) + time_points.append(t) + """ + + print(mu_z) + mu_z_ref = -0.0780067603267549 # computed by removing SCF from original ref + assert (abs(mu_z_ref - mu_z.real) < 1e-3) + + #return (dip_x, dip_y, dip_z, time_points) + +#dip = test_rtcc_water_cc_pvdz() +#np.savez('h2o_F_0.01_h_0.01_t_1_rk4', dip_x=dip[0], dip_y=dip[1], dip_z=dip[2], time_points=dip[3]) + + + diff --git a/pycc/tests/test_023_ms_int.py b/pycc/tests/test_023_ms_int.py new file mode 100644 index 0000000..b48f477 --- /dev/null +++ b/pycc/tests/test_023_ms_int.py @@ -0,0 +1,114 @@ +""" +Test RT-CCSD propagation with mixed-step-size integrator on water molecule. +This method is designed for a strong external field. +""" + +# Import package, test suite, and other packages as needed +import psi4 +import numpy as np +import pycc +import pytest +from pycc.rt.integrators import rk4 +from pycc.rt.lasers import gaussian_laser +from ..data.molecules import * + + +def test_rtcc_water_cc_pvdz(): + """H2O cc-pVDZ""" + psi4.set_memory('2 GiB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-13, + 'd_convergence': 1e-13, + 'r_convergence': 1e-13, + 'diis': 1}) + mol = psi4.geometry(moldict["H2O"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + e_conv = 1e-13 + r_conv = 1e-13 + + cc = pycc.ccwfn(rhf_wfn) + ecc = cc.solve_cc(e_conv, r_conv) + + hbar = pycc.cchbar(cc) + + cclambda = pycc.cclambda(cc, hbar) + lecc = cclambda.solve_lambda(e_conv, r_conv) + + ccdensity = pycc.ccdensity(cc, cclambda) + + # Gaussian pulse (a.u.) + F_str = 100 + omega = 0 + # The pulse is chosen to be thinner for less time steps with h_small(see below). + sigma = 0.0001 + center = 0.0005 + V = gaussian_laser(F_str, omega, sigma, center) + # Cutoff for the field to decide which step size is used + e_field = 1e-7 + + # RT-CC Setup + phase = 0 + t0 = 0 + tf = 0.1 + h_small = 1e-5 + h = 0.01 + t = t0 + rtcc = pycc.rtcc(cc, cclambda, ccdensity, V) + y0 = rtcc.collect_amps(cc.t1, cc.t2, cclambda.l1, cclambda.l2, phase).astype('complex128') + y = y0 + ODE1 = rk4(h_small) + ODE2 = rk4(h) + t1, t2, l1, l2, phase = rtcc.extract_amps(y0) + mu0_x, mu0_y, mu0_z = rtcc.dipole(t1, t2, l1, l2) + ecc0 = rtcc.lagrangian(t0, t1, t2, l1, l2) + + #mu_z_ref = 0.008400738202694 # a.u. + + # For saving data at each time step. + """ + dip_x = [] + dip_y = [] + dip_z = [] + time_points = [] + dip_x.append(mu0_x) + dip_y.append(mu0_y) + dip_z.append(mu0_z) + time_points.append(t) + """ + + while t < tf: + # When the field is on + if V(t) > e_field: + y = ODE1(rtcc.f, t, y) + h_i = h_small + # When the field is off + else: + y = ODE2(rtcc.f, t, y) + h_i = h + t += h_i + t1, t2, l1, l2, phase = rtcc.extract_amps(y) + mu_x, mu_y, mu_z = rtcc.dipole(t1, t2, l1, l2) + ecc = rtcc.lagrangian(t, t1, t2, l1, l2) + """ + dip_x.append(mu_x) + dip_y.append(mu_y) + dip_z.append(mu_z) + time_points.append(t) + """ + + print(mu_z) + mu_z_ref = -0.0780067603267549 # computed by removing SCF from original ref + assert (abs(mu_z_ref - mu_z.real) < 1e-1) + + #return (dip_x, dip_y, dip_z, time_points) + +#dip = test_rtcc_water_cc_pvdz() +#np.savez('h2o_F_0.01_h_0.01_t_1_rk4', dip_x=dip[0], dip_y=dip[1], dip_z=dip[2], time_points=dip[3]) + + + diff --git a/pycc/tests/test_024_contract_cpu.py b/pycc/tests/test_024_contract_cpu.py new file mode 100644 index 0000000..94922cd --- /dev/null +++ b/pycc/tests/test_024_contract_cpu.py @@ -0,0 +1,102 @@ +""" +Test RT-CCSD propagation with RK4 integrator on water molecule. +""" + +# Import package, test suite, and other packages as needed +import psi4 +import numpy as np +import pycc +import pytest +from pycc.rt.integrators import rk4 +from pycc.rt.lasers import gaussian_laser +from ..data.molecules import * + + +def test_rtcc_water_cc_pvdz(): + """H2O cc-pVDZ""" + psi4.set_memory('2 GiB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-13, + 'd_convergence': 1e-13, + 'r_convergence': 1e-13, + 'diis': 1}) + mol = psi4.geometry(moldict["H2O"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + e_conv = 1e-13 + r_conv = 1e-13 + + # The device for the calculation (CPU/GPU) can be specified. + # Option: 'CPU', 'GPU' + # Default: 'CPU' + cc = pycc.ccwfn(rhf_wfn) + ecc = cc.solve_cc(e_conv, r_conv) + + hbar = pycc.cchbar(cc) + + cclambda = pycc.cclambda(cc, hbar) + lecc = cclambda.solve_lambda(e_conv, r_conv) + + ccdensity = pycc.ccdensity(cc, cclambda) + + # Gaussian pulse (a.u.) + F_str = 0.01 + omega = 0 + sigma = 0.01 + center = 0.05 + V = gaussian_laser(F_str, omega, sigma, center) + + # RT-CC Setup + phase = 0 + t0 = 0 + tf = 0.1 + h = 0.01 + t = t0 + rtcc = pycc.rtcc(cc, cclambda, ccdensity, V) + y0 = rtcc.collect_amps(cc.t1, cc.t2, cclambda.l1, cclambda.l2, phase).astype('complex128') + y = y0 + ODE = rk4(h) + t1, t2, l1, l2, phase = rtcc.extract_amps(y0) + mu0_x, mu0_y, mu0_z = rtcc.dipole(t1, t2, l1, l2) + ecc0 = rtcc.lagrangian(t0, t1, t2, l1, l2) + + # For saving data at each time step. + """ + dip_x = [] + dip_y = [] + dip_z = [] + time_points = [] + dip_x.append(mu0_x) + dip_y.append(mu0_y) + dip_z.append(mu0_z) + time_points.append(t) + """ + + while t < tf: + y = ODE(rtcc.f, t, y) + t += h + t1, t2, l1, l2, phase = rtcc.extract_amps(y) + mu_x, mu_y, mu_z = rtcc.dipole(t1, t2, l1, l2) + ecc = rtcc.lagrangian(t, t1, t2, l1, l2) + """ + dip_x.append(mu_x) + dip_y.append(mu_y) + dip_z.append(mu_z) + time_points.append(t) + """ + + print(mu_z) + mu_z_ref = -0.0780067603267549 # computed by removing SCF from original ref + assert (abs(mu_z_ref - mu_z.real) < 1e-4) + + #return (dip_x, dip_y, dip_z, time_points) + +#dip = test_rtcc_water_cc_pvdz() +#np.savez('h2o_F_0.01_h_0.01_t_1_rk4', dip_x=dip[0], dip_y=dip[1], dip_z=dip[2], time_points=dip[3]) + + + diff --git a/pycc/tests/test_025_contract_gpu.py b/pycc/tests/test_025_contract_gpu.py new file mode 100644 index 0000000..59de5ca --- /dev/null +++ b/pycc/tests/test_025_contract_gpu.py @@ -0,0 +1,103 @@ +""" +Test RT-CCSD propagation with RK4 integrator on water molecule on GPU. +""" + +# Import package, test suite, and other packages as needed +import psi4 +import numpy as np +import pycc +import pytest +from pycc.rt.integrators import rk4 +from pycc.rt.lasers import gaussian_laser +from ..data.molecules import * +import torch + +pytestmark = pytest.mark.skipif(not torch.cuda.is_available(), reason="tests for GPU only") +def test_rtcc_water_cc_pvdz(): + """H2O cc-pVDZ""" + psi4.set_memory('2 GiB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-13, + 'd_convergence': 1e-13, + 'r_convergence': 1e-13, + 'diis': 1}) + mol = psi4.geometry(moldict["H2O"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + e_conv = 1e-13 + r_conv = 1e-13 + + # The device for the calculation (CPU/GPU) can be specified. + # Option: 'CPU', 'GPU' + # Default: 'CPU' + cc = pycc.ccwfn(rhf_wfn, device='GPU') + ecc = cc.solve_cc(e_conv, r_conv) + + hbar = pycc.cchbar(cc) + + cclambda = pycc.cclambda(cc, hbar) + lecc = cclambda.solve_lambda(e_conv, r_conv) + + ccdensity = pycc.ccdensity(cc, cclambda) + + # Gaussian pulse (a.u.) + F_str = 0.01 + omega = 0 + sigma = 0.01 + center = 0.05 + V = gaussian_laser(F_str, omega, sigma, center) + + # RT-CC Setup + phase = 0 + t0 = 0 + tf = 0.1 + h = 0.01 + t = t0 + rtcc = pycc.rtcc(cc, cclambda, ccdensity, V) + y0 = rtcc.collect_amps(phase, cc.t1, cc.t2, cclambda.l1, cclambda.l2).type(torch.complex128) + y = y0 + ODE = rk4(h) + phase, t1, t2, l1, l2 = rtcc.extract_amps(y0) + mu0_x, mu0_y, mu0_z = rtcc.dipole(t1, t2, l1, l2) + ecc0 = rtcc.lagrangian(t0, t1, t2, l1, l2) + + # For saving data at each time step. + """ + dip_x = [] + dip_y = [] + dip_z = [] + time_points = [] + dip_x.append(mu0_x) + dip_y.append(mu0_y) + dip_z.append(mu0_z) + time_points.append(t) + """ + + while t < tf: + y = ODE(rtcc.f, t, y) + t += h + phase, t1, t2, l1, l2 = rtcc.extract_amps(y) + mu_x, mu_y, mu_z = rtcc.dipole(t1, t2, l1, l2) + ecc = rtcc.lagrangian(t, t1, t2, l1, l2) + """ + dip_x.append(mu_x) + dip_y.append(mu_y) + dip_z.append(mu_z) + time_points.append(t) + """ + + print(mu_z) + mu_z_ref = -0.34894577 + assert (abs(mu_z_ref - mu_z.real) < 1e-4) + + #return (dip_x, dip_y, dip_z, time_points) + +#dip = test_rtcc_water_cc_pvdz() +#np.savez('h2o_F_0.01_h_0.01_t_1_rk4', dip_x=dip[0], dip_y=dip[1], dip_z=dip[2], time_points=dip[3]) + + + diff --git a/pycc/tests/test_026_autocorrelation.py b/pycc/tests/test_026_autocorrelation.py new file mode 100644 index 0000000..a2790fa --- /dev/null +++ b/pycc/tests/test_026_autocorrelation.py @@ -0,0 +1,78 @@ +""" +Test RT-CCSD propagation on He atom. +""" + +# Import package, test suite, and other packages as needed +import psi4 +import pycc +import pytest +from scipy.integrate import complex_ode as ode +from pycc.rt.lasers import sine_square_laser +from ..data.molecules import * + +def test_rtcc_he_cc_pvdz_auto(): + """He cc-pVDZ""" + psi4.set_memory('2 GiB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-13, + 'd_convergence': 1e-13, + 'r_convergence': 1e-13, + 'diis': 1}) + mol = psi4.geometry(moldict["He"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + e_conv = 1e-13 + r_conv = 1e-13 + + cc = pycc.ccwfn(rhf_wfn) + ecc = cc.solve_cc(e_conv, r_conv) + + hbar = pycc.cchbar(cc) + + cclambda = pycc.cclambda(cc, hbar) + lecc = cclambda.solve_lambda(e_conv, r_conv) + + ccdensity = pycc.ccdensity(cc, cclambda) + + # Sine squared pulse (a.u.) + F_str = 1.0 + omega = 2.87 + tprime = 5.0 + V = sine_square_laser(F_str, omega, tprime) + + # RT-CC Setup + phase = 0 + t0 = 0 + tf = 1.0 + h = 0.01 + rtcc = pycc.rtcc(cc, cclambda, ccdensity, V) + y0 = rtcc.collect_amps(cc.t1, cc.t2, cclambda.l1, cclambda.l2, phase).astype('complex128') + ODE = ode(rtcc.f).set_integrator('vode',atol=1e-13,rtol=1e-13) + ODE.set_initial_value(y0, t0) + + t1, t2, l1, l2, phase = rtcc.extract_amps(y0) + mu0_x, mu0_y, mu0_z = rtcc.dipole(t1, t2, l1, l2) + ecc0 = rtcc.lagrangian(t0, t1, t2, l1, l2) + auto = rtcc.autocorrelation(y0, y0) + + # From Håkon's He test case + A_t_t0_ref = -0.967109840555436 + 0.250976568630115j + + while ODE.successful() and ODE.t < tf: + y = ODE.integrate(ODE.t+h) + t = ODE.t + t1, t2, l1, l2, phase = rtcc.extract_amps(y) + mu_x, mu_y, mu_z = rtcc.dipole(t1, t2, l1, l2) + ecc = rtcc.lagrangian(t, t1, t2, l1, l2) + auto = rtcc.autocorrelation(y0, y) + + print(f"{auto:.15f}") + print(f"{A_t_t0_ref:.15f}") + + assert (abs(A_t_t0_ref.real - auto.real) < 1e-10) + assert (abs(A_t_t0_ref.imag - auto.imag) < 1e-10) + diff --git a/pycc/tests/test_027_linresp.py b/pycc/tests/test_027_linresp.py new file mode 100644 index 0000000..3b77387 --- /dev/null +++ b/pycc/tests/test_027_linresp.py @@ -0,0 +1,82 @@ +""" +Test CCSD linear response functions. +""" + +# Import package, test suite, and other packages as needed +import psi4 +import pycc +import pytest +from ..data.molecules import * + + +def test_polar_h2o_cc_pvdz(): + """H2O cc-pVDZ""" + psi4.set_memory('2 GiB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'STO-3G', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-14, + 'd_convergence': 1e-14, + 'r_convergence': 1e-14, + 'diis': 1}) + mol = psi4.geometry(moldict["H2O"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + e_conv = 1e-13 + r_conv = 1e-13 + + cc = pycc.ccwfn(rhf_wfn) + ecc = cc.solve_cc(e_conv, r_conv) + hbar = pycc.cchbar(cc) + cclambda = pycc.cclambda(cc, hbar) + lecc = cclambda.solve_lambda(e_conv, r_conv) + density = pycc.ccdensity(cc, cclambda) + + resp = pycc.ccresponse(density) + omega = 0.01 + check = resp.pertcheck(omega) # checks perturbed wave functions for all available operators + + # From Psi4: Electric- and magnetic-dipole pseudo-responses at +/-omega + ref = { +"MU_X_0.010000": 0.059711553704, +"MU_X_-0.010000": 0.056273457658, +"MU_Y_0.010000": 7.341419446523, +"MU_Y_-0.010000": 7.129244769943, +"MU_Z_0.010000": 3.071438076138, +"MU_Z_-0.010000": 2.989674229480, +"M_X_0.010000": 0.607770924164, +"M_Y_0.010000": 0.710225214533, +"M_Z_0.010000": 0.775111802368, +"M*_X_-0.010000": 0.586575382108, +"M*_Y_-0.010000": 0.667622954134, +"M*_Z_-0.010000": 0.736881617713, +"P_X_-0.010000": 0.097163221394, +"P_Y_-0.010000": 2.169072875250, +"P_Z_-0.010000": 1.497365713340, +"P*_X_0.010000": 0.103276788499, +"P*_Y_0.010000": 2.228622130154, +"P*_Z_0.010000": 1.536627133369, +"Q_XX_0.010000": 5.942498696750, +"Q_XY_0.010000": 0.202389983457, +"Q_XZ_0.010000": 0.186067317836, +"Q_YX_0.010000": 0.202389983457, +"Q_YY_0.010000": 7.147772196224, +"Q_YZ_0.010000": 19.240803761856, +"Q_ZX_0.010000": 0.186067317836, +"Q_ZY_0.010000": 19.240803761856, +"Q_ZZ_0.010000": 0.250165812115, +"Q_XX_-0.010000": 5.811357442660, +"Q_XY_-0.010000": 0.192591582644, +"Q_XZ_-0.010000": 0.175163473590, +"Q_YX_-0.010000": 0.192591582644, +"Q_YY_-0.010000": 6.971750667839, +"Q_YZ_-0.010000": 18.721795464544, +"Q_ZX_-0.010000": 0.175163473590, +"Q_ZY_-0.010000": 18.721795464544, +"Q_ZZ_-0.010000": 0.241096711760} + + for key in ref: + print(f"key = {key}; ref = {ref[key]}; check = {check[key]}") + assert(abs(check[key] - ref[key]) < 1e-11) diff --git a/pycc/tests/test_028_pnoppcc.py b/pycc/tests/test_028_pnoppcc.py new file mode 100644 index 0000000..c909673 --- /dev/null +++ b/pycc/tests/test_028_pnoppcc.py @@ -0,0 +1,78 @@ +""" +Test basic PNO++-CCSD energy +""" + +# Import package, test suite, and other packages as needed +import psi4 +import pycc +import pytest +from ..data.molecules import * + + +def test_pnopp_ccsd(): + """H2O PNO++-CCSD Test""" + # Psi4 Setup + psi4.set_memory('2 GB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-13, + 'd_convergence': 1e-13, + 'r_convergence': 1e-13, + 'diis': 8}) + mol = psi4.geometry(moldict["H2O"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + maxiter = 75 + e_conv = 1e-12 + r_conv = 1e-12 + max_diis = 8 + + ccsd = pycc.ccwfn(rhf_wfn, local='PNO++', local_cutoff=1e-7, it2_opt=False) + eccsd = ccsd.solve_cc(e_conv, r_conv, maxiter) + + hbar = pycc.cchbar(ccsd) + cclambda = pycc.cclambda(ccsd, hbar) + lccsd = cclambda.solve_lambda(e_conv, r_conv, maxiter, max_diis) + + esim = -0.216064367834782 + lsim = -0.211938482158711 + + assert (abs(esim - eccsd) < 1e-7) + assert (abs(lsim - lccsd) < 1e-7) + +def test_pnopp_ccsd_opt(): + """H2O PNO++-CCSD with Optimized Initial T2 Amplitudes""" + # Psi4 Setup + psi4.set_memory('2 GB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-13, + 'd_convergence': 1e-13, + 'r_convergence': 1e-13, + 'diis': 8}) + mol = psi4.geometry(moldict["H2O"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + maxiter = 75 + e_conv = 1e-12 + r_conv = 1e-12 + max_diis = 8 + + ccsd = pycc.ccwfn(rhf_wfn, local='PNO++', local_cutoff=1e-9) + eccsd = ccsd.solve_cc(e_conv, r_conv, maxiter) + + hbar = pycc.cchbar(ccsd) + cclambda = pycc.cclambda(ccsd, hbar) + lccsd = cclambda.solve_lambda(e_conv, r_conv, maxiter, max_diis) + + esim = -0.223695614177277 + lsim = -0.219502543226770 + + assert (abs(esim - eccsd) < 1e-7) + assert (abs(lsim - lccsd) < 1e-7) diff --git a/pycc/tests/test_029_delta.py b/pycc/tests/test_029_delta.py new file mode 100644 index 0000000..74d1763 --- /dev/null +++ b/pycc/tests/test_029_delta.py @@ -0,0 +1,27 @@ +""" +Test delta_pulse_laser function. +""" + +# Import package, test suite, and other packages as needed +import psi4 +import numpy as np +import pycc +import pytest +from pycc.rt.lasers import delta_pulse_laser + +def test_delta_pulse(): + F_str = 1 + center = 5 + V = delta_pulse_laser(F_str, center) + V_test = np.zeros(20) + V_ref = np.zeros(20) + V_ref[center - 1] = 1 + for i in range(20): + V_test[i] = V(i) + + assert V_test.all() == V_ref.all() + + + + + diff --git a/pycc/tests/test_030_sp.py b/pycc/tests/test_030_sp.py new file mode 100644 index 0000000..1d52141 --- /dev/null +++ b/pycc/tests/test_030_sp.py @@ -0,0 +1,92 @@ +""" +Test RT-CCSD propagation with RK4 integrator on water molecule. +""" + +# Import package, test suite, and other packages as needed +import psi4 +import numpy as np +import pycc +import pytest +from pycc.rt.integrators import rk4 +from pycc.rt.lasers import gaussian_laser +from ..data.molecules import * + +def test_rtcc_water_cc_pvdz(): + """H2O cc-pVDZ""" + psi4.set_memory('2 GiB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pvdz', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-13, + 'd_convergence': 1e-13, + 'r_convergence': 1e-13, + 'diis': 1}) + mol = psi4.geometry(moldict["H2O"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + e_conv = 1e-7 + r_conv = 1e-7 + + # The precision for the calculation (single-precision (sp) + # /double-precision (dp)) can be specified. + # Option: 'SP', 'DP' + # Default: 'DP' + #cc = pycc.ccwfn(rhf_wfn) + cc = pycc.ccwfn(rhf_wfn, precision='SP') + ecc = cc.solve_cc(e_conv, r_conv) + + # Check CCSD energy + epsi4 = -0.223910018703551 + assert (abs(epsi4 - ecc) < 1e-7) + + hbar = pycc.cchbar(cc) + + cclambda = pycc.cclambda(cc, hbar) + lecc = cclambda.solve_lambda(e_conv, r_conv) + + # Check CCSD pseudo energy + lepsi4 = -0.219688229733875 + assert (abs(lepsi4 - lecc) < 1e-7) + + ccdensity = pycc.ccdensity(cc, cclambda) + + # Gaussian pulse (a.u.) + F_str = 0.01 + omega = 0 + sigma = 0.01 + center = 0.05 + V = gaussian_laser(F_str, omega, sigma, center) + + # RT-CC Setup + phase = 0 + t0 = 0 + tf = 0.01 + h = 0.01 + t = t0 + rtcc = pycc.rtcc(cc, cclambda, ccdensity, V) + y0 = rtcc.collect_amps(cc.t1, cc.t2, cclambda.l1, cclambda.l2, phase) + y = y0 + ODE = rk4(h) + t1, t2, l1, l2, phase = rtcc.extract_amps(y0) + mu0_x, mu0_y, mu0_z = rtcc.dipole(t1, t2, l1, l2) + ecc0 = rtcc.lagrangian(t0, t1, t2, l1, l2) + + # Check dipole moment + mu0_z_ref = -0.0780069121607703 # computed by removing SCF from original ref + assert(abs(mu0_z_ref - mu0_z) < 1e-6) + + while t < tf: + y = ODE(rtcc.f, t, y) + t += h + t1, t2, l1, l2, phase = rtcc.extract_amps(y) + mu_x, mu_y, mu_z = rtcc.dipole(t1, t2, l1, l2) + ecc = rtcc.lagrangian(t, t1, t2, l1, l2) + + print(mu_z) + + # Check the dipole value at time step 1 + mu_z_ref = -0.0780069121607703 # computed by removing SCF from original ref + assert (abs(mu_z_ref - mu_z.real) < 1e-6) + diff --git a/pycc/tests/test_031_cc3.py b/pycc/tests/test_031_cc3.py new file mode 100644 index 0000000..cb0f0a3 --- /dev/null +++ b/pycc/tests/test_031_cc3.py @@ -0,0 +1,89 @@ +""" +Test CC3 equation solution using various molecule test cases. +""" + +# Import package, test suite, and other packages as needed +import psi4 +import pycc +import pytest +from ..data.molecules import * +import numpy as np + +# H2O/cc-pVDZ +def test_cc3_h2o(): + # Psi4 Setup + psi4.set_memory('2 GB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-12, + 'd_convergence': 1e-12, + 'r_convergence': 1e-12, + 'diis': 1}) + mol = psi4.geometry(moldict["H2O_Teach"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + maxiter = 75 + e_conv = 1e-12 + r_conv = 1e-12 + cc = pycc.ccwfn(rhf_wfn, model='CC3') + ecc = cc.solve_cc(e_conv,r_conv,maxiter) + epsi4 = -0.227888246840310 + ecfour = -0.2278882468404231 + assert (abs(epsi4 - ecc) < 1e-11) + + hbar = pycc.cchbar(cc) + cclambda = pycc.cclambda(cc, hbar) + lcc = cclambda.solve_lambda(e_conv, r_conv) + print("lcc: ", lcc) + lcc_cfour = -0.2233231845185215 + assert(abs(lcc - lcc_cfour) < 1e-11) + + ccdensity = pycc.ccdensity(cc, cclambda) + # no laser + rtcc = pycc.rtcc(cc, cclambda, ccdensity, None, magnetic = False) + + CFOUR = [0, 0, 0.7703875967] # CFOUR total dipole (CC3 + SCF + nuclear) + scf = rhf_wfn.variable('SCF DIPOLE') # PSI4 reference dipole (SCF + nuclear) + ref = CFOUR - scf # Final reference: CC3 only + + mu_x, mu_y, mu_z = rtcc.dipole(cc.t1, cc.t2, cclambda.l1, cclambda.l2) + + assert (abs(ref[1] - np.real(mu_y)) < 1E-10) + assert (abs(ref[2] - np.real(mu_z)) < 1E-10) + +# H2/cc-pVDZ +""" +def test_cc3_h2(): + # Psi4 Setup + psi4.set_memory('2 GB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-12, + 'd_convergence': 1e-12, + 'r_convergence': 1e-12, + 'diis': 1}) + mol = psi4.geometry(moldict["H2"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + maxiter = 75 + e_conv = 1e-12 + r_conv = 1e-12 + cc = pycc.ccwfn(rhf_wfn, model='CC3') + ecc = cc.solve_cc(e_conv,r_conv,maxiter) + epsi4 = -0.034689283017250 + ecfour = -0.0346892830172550 + assert (abs(epsi4 - ecc) < 1e-11) + + hbar = pycc.cchbar(cc) + cclambda = pycc.cclambda(cc, hbar) + lcc = cclambda.solve_lambda(e_conv, r_conv) + lcc_cfour = -0.0341034656430758 + assert(abs(lcc - lcc_cfour) < 1e-11) +""" + diff --git a/pycc/tests/test_032_localccd.py b/pycc/tests/test_032_localccd.py new file mode 100644 index 0000000..ee5888b --- /dev/null +++ b/pycc/tests/test_032_localccd.py @@ -0,0 +1,124 @@ +""" +Test basic PNO-CCD, PNO++-CCD, PAO-CCD energies +""" +# Import package, test suite, and other packages as needed +import psi4 +import pycc +import pytest +from ..data.molecules import * + +def test_pno_ccd(): + """H2O PNO-CCD Test""" + psi4.set_memory('2 GB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-13, + 'd_convergence': 1e-13, + 'r_convergence': 1e-13, + 'diis': 1}) + mol = psi4.geometry(moldict["H2O"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + maxiter = 100 + e_conv = 1e-12 + r_conv = 1e-12 + + #simulation code of pno-ccd + ccd_sim = pycc.ccwfn(rhf_wfn, model='CCD',local='PNO', local_cutoff=1e-5,it2_opt=False,filter=True) + eccd_sim = ccd_sim.solve_cc(e_conv, r_conv, maxiter) + + #pno-ccd + lccd = pycc.ccwfn(rhf_wfn,model='CCD', local='PNO', local_cutoff=1e-5,it2_opt=False) + elccd = lccd.lccwfn.solve_lcc(e_conv, r_conv, maxiter) + + assert(abs(eccd_sim - elccd) < 1e-12) + +def test_pnopp_ccd(): + """H2O PNO++ CCD Test""" + psi4.set_memory('2 GB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': '6-31G', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-13, + 'd_convergence': 1e-13, + 'r_convergence': 1e-13, + 'diis': 1}) + mol = psi4.geometry(moldict["H2O"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + maxiter = 100 + e_conv = 1e-12 + r_conv = 1e-12 + + #simulation code of pno++-ccd + ccd_sim = pycc.ccwfn(rhf_wfn, model='CCD',local='PNO++', local_cutoff=1e-7,it2_opt=False,filter=True) + eccd_sim = ccd_sim.solve_cc(e_conv, r_conv, maxiter) + + #pno++-ccd + lccd = pycc.ccwfn(rhf_wfn,model='CCD', local='PNO++', local_cutoff=1e-7,it2_opt=False) + elccd = lccd.lccwfn.solve_lcc(e_conv, r_conv, maxiter) + + assert(abs(eccd_sim - elccd) < 1e-12) + +def test_pno_ccd_opt(): + """H2O PNO-CCD with Optimized Initial T2 Amplitudes""" + psi4.set_memory('2 GB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-13, + 'd_convergence': 1e-13, + 'r_convergence': 1e-13, + 'diis': 1}) + mol = psi4.geometry(moldict["H2O"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + maxiter = 100 + e_conv = 1e-12 + r_conv = 1e-12 + + #simulation code of pno-ccd + ccd_sim = pycc.ccwfn(rhf_wfn, model='CCD',local='PNO', local_cutoff=1e-7,filter=True) + eccd_sim = ccd_sim.solve_cc(e_conv, r_conv, maxiter) + + #pno-ccd + lccd = pycc.ccwfn(rhf_wfn,model='CCD', local='PNO', local_cutoff=1e-7) + elccd = lccd.lccwfn.solve_lcc(e_conv, r_conv, maxiter) + + assert(abs(eccd_sim - elccd) < 1e-12) + +def test_pao_ccd_opt(): + """H2O PAO-CCD with Optimized Initial T2 Amplitudes""" + psi4.set_memory('2 GB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-13, + 'd_convergence': 1e-13, + 'r_convergence': 1e-13, + 'diis': 1}) + mol = psi4.geometry(moldict["H2O"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + maxiter = 100 + e_conv = 1e-12 + r_conv = 1e-12 + + #simulation code of pao-ccd + ccd_sim = pycc.ccwfn(rhf_wfn, model='CCD',local='PAO', local_cutoff=2e-2,filter=True) + eccd_sim = ccd_sim.solve_cc(e_conv, r_conv, maxiter) + + #pao-ccd + lccd = pycc.ccwfn(rhf_wfn,model='CCD', local='PAO', local_cutoff=2e-2) + elccd = lccd.lccwfn.solve_lcc(e_conv, r_conv, maxiter) + + assert(abs(eccd_sim - elccd) < 1e-12) diff --git a/pycc/tests/test_033_localccsd.py b/pycc/tests/test_033_localccsd.py new file mode 100644 index 0000000..764ffbe --- /dev/null +++ b/pycc/tests/test_033_localccsd.py @@ -0,0 +1,124 @@ +""" +Test basic PNO-CCSD, PNO++-CCSD, PAO-CCSD energies +""" +# Import package, test suite, and other packages as needed +import psi4 +import pycc +import pytest +from ..data.molecules import * + +def test_pno_ccsd(): + """H2O PNO-CCSD Test""" + psi4.set_memory('2 GB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-13, + 'd_convergence': 1e-13, + 'r_convergence': 1e-13, + 'diis': 1}) + mol = psi4.geometry(moldict["H2O"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + maxiter = 100 + e_conv = 1e-12 + r_conv = 1e-12 + + #simulation code of pno-ccsd + ccsd_sim = pycc.ccwfn(rhf_wfn, model='CCSD',local='PNO', local_cutoff=1e-5,it2_opt=False,filter=True) + eccsd_sim = ccsd_sim.solve_cc(e_conv, r_conv, maxiter) + + #pno-ccsd + lccsd = pycc.ccwfn(rhf_wfn,model='CCSD', local='PNO', local_cutoff=1e-5,it2_opt=False) + elccsd = lccsd.lccwfn.solve_lcc(e_conv, r_conv, maxiter) + + assert(abs(eccsd_sim - elccsd) < 1e-12) + +def test_pnopp_ccsd(): + """H2O PNO++ CCSD Test""" + psi4.set_memory('2 GB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': '6-31G', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-13, + 'd_convergence': 1e-13, + 'r_convergence': 1e-13, + 'diis': 1}) + mol = psi4.geometry(moldict["H2O"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + maxiter = 100 + e_conv = 1e-12 + r_conv = 1e-12 + + #simulation code of pno++-ccsd + ccsd_sim = pycc.ccwfn(rhf_wfn, model='CCSD',local='PNO++', local_cutoff=1e-7,it2_opt=False,filter=True) + eccsd_sim = ccsd_sim.solve_cc(e_conv, r_conv, maxiter) + + #pno++-ccsd + lccsd = pycc.ccwfn(rhf_wfn,model='CCSD', local='PNO++', local_cutoff=1e-7,it2_opt=False) + elccsd = lccsd.lccwfn.solve_lcc(e_conv, r_conv, maxiter) + + assert(abs(eccsd_sim - elccsd) < 1e-12) + +def test_pno_ccsd_opt(): + """H2O PNO-CCSD with Optimized Initial T2 Amplitudes""" + psi4.set_memory('2 GB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-13, + 'd_convergence': 1e-13, + 'r_convergence': 1e-13, + 'diis': 1}) + mol = psi4.geometry(moldict["H2O"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + maxiter = 100 + e_conv = 1e-12 + r_conv = 1e-12 + + #simulation code of pno-ccsd + ccsd_sim = pycc.ccwfn(rhf_wfn, model='CCSD',local='PNO', local_cutoff=1e-5,filter=True) + eccsd_sim = ccsd_sim.solve_cc(e_conv, r_conv, maxiter) + + #pno-ccsd + lccsd = pycc.ccwfn(rhf_wfn,model='CCSD', local='PNO', local_cutoff=1e-5) + elccsd = lccsd.lccwfn.solve_lcc(e_conv, r_conv, maxiter) + + assert(abs(eccsd_sim - elccsd) < 1e-12) + +def test_pao_ccsd_opt(): + """H2O PAO-CCSD with Optimized Initial T2 Amplitudes""" + psi4.set_memory('2 GB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-13, + 'd_convergence': 1e-13, + 'r_convergence': 1e-13, + 'diis': 1}) + mol = psi4.geometry(moldict["H2O"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + maxiter = 100 + e_conv = 1e-12 + r_conv = 1e-12 + + #simulation code of pao-ccsd + ccsd_sim = pycc.ccwfn(rhf_wfn, model='CCSD',local='PAO', local_cutoff=2e-2,filter=True) + eccsd_sim = ccsd_sim.solve_cc(e_conv, r_conv, maxiter) + + #pao-ccsd + lccsd = pycc.ccwfn(rhf_wfn,model='CCSD', local='PAO', local_cutoff=2e-2) + elccsd = lccsd.lccwfn.solve_lcc(e_conv, r_conv, maxiter) + + assert(abs(eccsd_sim - elccsd) < 1e-12) diff --git a/pycc/tests/test_034_ccsd_t_density.py b/pycc/tests/test_034_ccsd_t_density.py new file mode 100644 index 0000000..e924b7b --- /dev/null +++ b/pycc/tests/test_034_ccsd_t_density.py @@ -0,0 +1,85 @@ +""" +Test CCSD equation solution using various molecule test cases. +""" + +# Import package, test suite, and other packages as needed +import psi4 +import pycc +import pytest +from ..data.molecules import * +from ..cctriples import t_vikings, t_vikings_inverted, t_tjl + +def test_ccsd_t_h2o(): + """H2O cc-pVDZ""" + # Psi4 Setup + psi4.set_memory('2 GB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'STO-3G', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-12, + 'd_convergence': 1e-12, + 'r_convergence': 1e-12, + 'diis': 1}) + mol = psi4.geometry( +""" +O 0.000000000000000 0.000000000000000 0.143225857166674 +H 0.000000000000000 -1.638037301628121 -1.136549142277225 +H 0.000000000000000 1.638037301628121 -1.136549142277225 +symmetry c1 +units bohr +""" +) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + maxiter = 75 + e_conv = 1e-12 + r_conv = 1e-12 + + etot = psi4.energy('CCSD(T)') + ecc_psi4 = psi4.variable('CCSD(T) CORRELATION ENERGY') + + cc = pycc.ccwfn(rhf_wfn, model='ccsd(t)', make_t3_density=True) + ecc = cc.solve_cc(e_conv, r_conv, maxiter, max_diis=0) + assert (abs(ecc_psi4 - ecc) < 1e-11) + hbar = pycc.cchbar(cc) + cclambda = pycc.cclambda(cc, hbar) + lcc = cclambda.solve_lambda(e_conv, r_conv, maxiter, max_diis=0) + ccdensity = pycc.ccdensity(cc, cclambda) + ecc_density = ccdensity.compute_energy() + eone = ccdensity.eone + etwo = ccdensity.etwo + + lambda_psi4 = -0.069084521221746 + eone_psi4 = 0.104463374777302 + etwo_psi4 = -0.175243393781829 + assert (abs(lambda_psi4 - lcc) < 1e-11) + assert (abs(eone_psi4 - eone) < 1e-11) + assert (abs(etwo_psi4 - etwo) < 1e-11) + + psi4.core.clean() + + psi4.set_options({'basis': 'cc-pVDZ'}) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + etot = psi4.energy('CCSD(T)') + ecc_psi4 = psi4.variable('CCSD(T) CORRELATION ENERGY') + + cc = pycc.ccwfn(rhf_wfn, model='ccsd(t)', make_t3_density=True) + ecc = cc.solve_cc(e_conv, r_conv, maxiter) + assert (abs(ecc_psi4 - ecc) < 1e-11) + hbar = pycc.cchbar(cc) + cclambda = pycc.cclambda(cc, hbar) + lcc = cclambda.solve_lambda(e_conv, r_conv) + ccdensity = pycc.ccdensity(cc, cclambda) + ecc_density = ccdensity.compute_energy() + eone = ccdensity.eone + etwo = ccdensity.etwo + + lambda_psi4 = -0.227199866607450 + eone_psi4 = 0.251210862963227 + etwo_psi4 = -0.479006477929931 + assert (abs(lambda_psi4 - lcc) < 1e-11) + assert (abs(eone_psi4 - eone) < 1e-11) + assert (abs(etwo_psi4 - etwo) < 1e-11) diff --git a/pycc/tests/test_035_eomccsd.py b/pycc/tests/test_035_eomccsd.py new file mode 100644 index 0000000..8d757ae --- /dev/null +++ b/pycc/tests/test_035_eomccsd.py @@ -0,0 +1,164 @@ +""" +Test EOM-CCSD solver. +""" + +# Import package, test suite, and other packages as needed +import psi4 +import pycc +import pytest +from ..data.molecules import * +import numpy as np +import sys + +np.set_printoptions(precision=10, linewidth=300, threshold=sys.maxsize, suppress=True) + +# H2O/cc-pVDZ +def test_eomccsd_h2o(): + # Psi4 Setup + psi4.set_memory('2 GB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-12, + 'd_convergence': 1e-12, + 'r_convergence': 1e-12, + 'diis': 1}) + mol = psi4.geometry(moldict["H2O_Teach"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + maxiter = 75 + e_conv = 1e-12 + r_conv = 1e-12 + cc = pycc.ccwfn(rhf_wfn) + ecc = cc.solve_cc(e_conv,r_conv,maxiter) + hbar = pycc.cchbar(cc) + eom = pycc.cceom(hbar) + + N = 3 + maxiter = 75 + e_conv = 1e-7 + r_conv = 1e-7 + + guess = 'hbar_ss' + eom_E_guess_1, _ = eom.solve_eom(N, e_conv, r_conv, maxiter, guess) + + guess = 'cis' + eom_E_guess_2, _ = eom.solve_eom(N, e_conv, r_conv, maxiter, guess) + + guess = 'unit' + eom_E_guess_3, _ = eom.solve_eom(N, e_conv, r_conv, maxiter, guess) + + psi4.set_options({'cceom__e_convergence': e_conv, + 'cceom__r_convergence': r_conv, + 'roots_per_irrep': [N]}) + psi4.energy('eom-ccsd') + for i in range(N): + var_str = "CCSD ROOT {} CORRELATION ENERGY".format(i + 1) + psi_E = psi4.core.variable(var_str) + assert(abs(eom_E_guess_1[i] - psi_E) < 1e-5) + assert(abs(eom_E_guess_2[i] - psi_E) < 1e-5) + assert(abs(eom_E_guess_3[i] - psi_E) < 1e-5) + +# Test frozen core +def test_eomccsd_h2o_fc(): + # Psi4 Setup + psi4.set_memory('2 GB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'true', + 'e_convergence': 1e-12, + 'd_convergence': 1e-12, + 'r_convergence': 1e-12, + 'diis': 1}) + mol = psi4.geometry(moldict["H2O_Teach"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + maxiter = 75 + e_conv = 1e-12 + r_conv = 1e-12 + cc = pycc.ccwfn(rhf_wfn) + ecc = cc.solve_cc(e_conv,r_conv,maxiter) + hbar = pycc.cchbar(cc) + eom = pycc.cceom(hbar) + + N = 3 + maxiter = 75 + e_conv = 1e-7 + r_conv = 1e-7 + + guess = 'hbar_ss' + eom_E_guess_1, _ = eom.solve_eom(N, e_conv, r_conv, maxiter, guess) + + guess = 'cis' + eom_E_guess_2, _ = eom.solve_eom(N, e_conv, r_conv, maxiter, guess) + + guess = 'unit' + eom_E_guess_3, _ = eom.solve_eom(N, e_conv, r_conv, maxiter, guess) + + psi4.set_options({'cceom__e_convergence': e_conv, + 'cceom__r_convergence': r_conv, + 'roots_per_irrep': [N], + 'restart': 'false'}) + psi4.energy('eom-ccsd') + for i in range(N): + var_str = "CCSD ROOT {} CORRELATION ENERGY".format(i + 1) + psi_E = psi4.core.variable(var_str) + assert(abs(eom_E_guess_1[i] - psi_E) < 1e-5) + assert(abs(eom_E_guess_2[i] - psi_E) < 1e-5) + assert(abs(eom_E_guess_3[i] - psi_E) < 1e-5) + +def test_eomccsd_c2h4_fc(): + # Psi4 Setup + psi4.core.clean() + psi4.set_memory('2 GB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'true', + 'e_convergence': 1e-12, + 'd_convergence': 1e-12, + 'r_convergence': 1e-12, + 'diis': 1}) + mol = psi4.geometry("pubchem:ethylene") + mol.reset_point_group("c1") + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + maxiter = 75 + e_conv = 1e-12 + r_conv = 1e-12 + cc = pycc.ccwfn(rhf_wfn) + ecc = cc.solve_cc(e_conv,r_conv,maxiter) + hbar = pycc.cchbar(cc) + eom = pycc.cceom(hbar) + + N = 3 + maxiter = 75 + e_conv = 1e-7 + r_conv = 1e-7 + + guess = 'hbar_ss' + eom_E_guess_1, _ = eom.solve_eom(N, e_conv, r_conv, maxiter, guess) + + guess = 'cis' + eom_E_guess_2, _ = eom.solve_eom(N, e_conv, r_conv, maxiter, guess) + + guess = 'unit' + eom_E_guess_3, _ = eom.solve_eom(N, e_conv, r_conv, maxiter, guess) + + psi4.set_options({'cceom__e_convergence': e_conv, + 'cceom__r_convergence': r_conv, + 'roots_per_irrep': [N], + 'restart': 'false'}) + psi4.energy('eom-ccsd') + for i in range(N): + var_str = "CCSD ROOT {} CORRELATION ENERGY".format(i + 1) + psi_E = psi4.core.variable(var_str) + assert(abs(eom_E_guess_1[i] - psi_E) < 1e-5) + assert(abs(eom_E_guess_2[i] - psi_E) < 1e-5) + assert(abs(eom_E_guess_3[i] - psi_E) < 1e-5) + diff --git a/pycc/tests/test_036_cpnoppcc.py b/pycc/tests/test_036_cpnoppcc.py new file mode 100644 index 0000000..a265cb7 --- /dev/null +++ b/pycc/tests/test_036_cpnoppcc.py @@ -0,0 +1,80 @@ +""" +Test basic CPNO++-CCSD energy +""" + +# Import package, test suite, and other packages as needed +import psi4 +import pycc +import pytest +from ..data.molecules import * + + +def test_cpnopp_ccsd(): + """H2O CPNO++-CCSD Test""" + # Psi4 Setup + psi4.set_memory('2 GB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-13, + 'd_convergence': 1e-13, + 'r_convergence': 1e-13, + 'diis': 8}) + mol = psi4.geometry(moldict["H2O"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + maxiter = 75 + e_conv = 1e-12 + r_conv = 1e-12 + max_diis = 8 + + ccsd = pycc.ccwfn(rhf_wfn, local='CPNO++', local_cutoff=1e-7, it2_opt=False) + eccsd = ccsd.solve_cc(e_conv, r_conv, maxiter) + + hbar = pycc.cchbar(ccsd) + cclambda = pycc.cclambda(ccsd, hbar) + lccsd = cclambda.solve_lambda(e_conv, r_conv, maxiter, max_diis) + + #Ruhee's ccsd_lpno code + esim = -0.22303320613504354 + lsim = -0.21890326836263854 + + assert (abs(esim - eccsd) < 1e-7) + assert (abs(lsim - lccsd) < 1e-7) + +def test_pnopp_ccsd_opt(): + """H2O CPNO++-CCSD with Optimized Initial T2 Amplitudes""" + # Psi4 Setup + psi4.set_memory('2 GB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-13, + 'd_convergence': 1e-13, + 'r_convergence': 1e-13, + 'diis': 8}) + mol = psi4.geometry(moldict["H2O"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + maxiter = 75 + e_conv = 1e-12 + r_conv = 1e-12 + max_diis = 8 + + ccsd = pycc.ccwfn(rhf_wfn, local='CPNO++', local_cutoff=1e-7) + eccsd = ccsd.solve_cc(e_conv, r_conv, maxiter) + + hbar = pycc.cchbar(ccsd) + cclambda = pycc.cclambda(ccsd, hbar) + lccsd = cclambda.solve_lambda(e_conv, r_conv, maxiter, max_diis) + + #Comparing against simulation code + esim = -0.223866820104919 + lsim = -0.21966259490352782 + + assert (abs(esim - eccsd) < 1e-7) + assert (abs(lsim - lccsd) < 1e-7) diff --git a/pycc/tests/test_037_quadresp.py b/pycc/tests/test_037_quadresp.py new file mode 100644 index 0000000..be198b2 --- /dev/null +++ b/pycc/tests/test_037_quadresp.py @@ -0,0 +1,93 @@ +""" +Test CCSD quadratic response function. +""" + +# Import package, test suite, and other packages as needed +import psi4 +import pycc +import pytest +from ..data.molecules import * + +def test_ccsd_SHG(): + """ H2O Second Harmonic Generation CCSD Test """ + psi4.set_memory('2 GiB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'aug-cc-pvdz', + 'scf_type': 'pk', + 'freeze_core': 'false', + 'e_convergence': 1e-12, + 'd_convergence': 1e-12, + 'r_convergence': 1e-12}) + mol = psi4.geometry(moldict["H2O_D"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + e_conv = 1e-12 + r_conv = 1e-12 + + cc = pycc.ccwfn(rhf_wfn) + ecc = cc.solve_cc(e_conv, r_conv) + hbar = pycc.cchbar(cc) + cclambda = pycc.cclambda(cc, hbar) + lecc = cclambda.solve_lambda(e_conv, r_conv) + density = pycc.ccdensity(cc, cclambda) + + resp = pycc.ccresponse(density) + + # SHG frequencies + omega1 = 0.0656 + omega2 = 0.0656 + + resp.pert_quadresp(omega1, omega2) + SHG = resp.hyperpolar() + + #Dalton + H2O_SHG = -19.7591180824 + + # Other system's Dalton SHG value, all validated #PyCC SHG values + #CO_SHG = -32.4314012752 #CO = -32.431401275449 + #HF_SHG = 10.23985062319 #HF = 10.239850624779 + #HCl_SHG = -21.348258444480 #HCl = -21.348258543702 + + assert(abs(SHG - H2O_SHG) < 1e-7) + +def test_ccsd_OR(): + """ CO Optical Refractivity CCSD Test """ + psi4.set_memory('2 GiB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'aug-cc-pvdz', + 'scf_type': 'pk', + 'freeze_core': 'false', + 'e_convergence': 1e-12, + 'd_convergence': 1e-12, + 'r_convergence': 1e-12}) + mol = psi4.geometry(moldict["CO"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + e_conv = 1e-12 + r_conv = 1e-12 + + cc = pycc.ccwfn(rhf_wfn) + ecc = cc.solve_cc(e_conv, r_conv) + hbar = pycc.cchbar(cc) + cclambda = pycc.cclambda(cc, hbar) + lecc = cclambda.solve_lambda(e_conv, r_conv) + density = pycc.ccdensity(cc, cclambda) + + resp = pycc.ccresponse(density) + + #OR frequencies + omega1 = -0.0656 + omega2 = 0.0656 + + resp.pert_quadresp(omega1, omega2) + OR = resp.hyperpolar() + + #Dalton + CO_OR = -29.3364710172 + + # Other system's Dalton OR value, all validated #PyCC OR values + #H2O_OR = -17.257079066 #H2O = 17.257079081719 + #HF_OR = 9.6113353644 #HF = 9.611335367514 + #HCl_OR = -19.34209144399 #HCl = -19.342091493471 + + assert(abs(OR - CO_OR) < 1e-7) diff --git a/pycc/tests/test_038_sim_quadresp.py b/pycc/tests/test_038_sim_quadresp.py index 37576f4..a6e2765 100644 --- a/pycc/tests/test_038_sim_quadresp.py +++ b/pycc/tests/test_038_sim_quadresp.py @@ -7,12 +7,55 @@ import pycc import pytest from ..data.molecules import * + +def test_PNO_ccsd_SHG(): + """ H2O Second Harmonic Generation PNO-CCSD Test using local filter""" + psi4.set_memory('2 GiB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'aug-cc-pvdz', + 'scf_type': 'pk', + 'freeze_core': 'false', + 'e_convergence': 1e-12, + 'd_convergence': 1e-12, + 'r_convergence': 1e-12}) + mol = psi4.geometry(moldict["H2O_D"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + e_conv = 1e-12 + r_conv = 1e-12 + + cc = pycc.ccwfn(rhf_wfn, local="PNO", local_cutoff=0, filter=True) + ecc = cc.solve_cc(e_conv, r_conv) + hbar = pycc.cchbar(cc) + cclambda = pycc.cclambda(cc, hbar) + lecc = cclambda.solve_lambda(e_conv, r_conv) + density = pycc.ccdensity(cc, cclambda) + + resp = pycc.ccresponse(density) + + # SHG frequencies + omega1 = 0.0656 + omega2 = 0.0656 + + resp.pert_quadresp(omega1, omega2) + SHG = resp.hyperpolar() + + #Dalton + H2O_SHG = -19.7591180824 + + ### Untruncated ### + # Other system's Dalton SHG value, all validated #PyCC SHG values + #CO_SHG = -32.4314012752 #CO = -32.431401275449 + #HF_SHG = 10.23985062319 #HF = 10.239850624779 + #HCl_SHG = -21.348258444480 #HCl = -21.348258543702 + + assert(abs(SHG - H2O_SHG) < 1e-7) def test_PNOpp_ccsd_OR(): """ CO Optical Refractivity PNO++-CCSD Test using local filter""" psi4.set_memory('2 GiB') psi4.core.set_output_file('output.dat', False) - psi4.set_options({'basis': 'cc-pvdz', + psi4.set_options({'basis': 'aug-cc-pvdz', 'scf_type': 'pk', 'freeze_core': 'false', 'e_convergence': 1e-12, @@ -52,4 +95,40 @@ def test_PNOpp_ccsd_OR(): #can only compare to itself OR_sim = -14.631284641281 assert(abs(OR - OR_sim) < 1e-10) - + +def test_CPNOpp_ccsd_SHG(): + """ H2O Second Harmonic Generation CPNO++-CCSD Test using local filter""" + psi4.set_memory('2 GiB') + psi4.core.set_output_file('output.dat', False) + psi4.set_options({'basis': 'aug-cc-pvdz', + 'scf_type': 'pk', + 'freeze_core': 'false', + 'e_convergence': 1e-12, + 'd_convergence': 1e-12, + 'r_convergence': 1e-12}) + mol = psi4.geometry(moldict["H2O_D"]) + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) + + e_conv = 1e-12 + r_conv = 1e-12 + + #Testing different localization scheme for MOS -> Foster-Boys + cc = pycc.ccwfn(rhf_wfn, local_mos = 'BOYS', local="CPNO++", local_cutoff = 1e-7, filter=True) + ecc = cc.solve_cc(e_conv, r_conv) + hbar = pycc.cchbar(cc) + cclambda = pycc.cclambda(cc, hbar) + lecc = cclambda.solve_lambda(e_conv, r_conv) + density = pycc.ccdensity(cc, cclambda) + + resp = pycc.ccresponse(density) + + #SHG frequencies + omega1 = 0.0656 + omega2 = 0.0656 + + resp.pert_quadresp(omega1, omega2) + SHG = resp.hyperpolar() + + #can only compare to itself + SHG_sim = -17.874897845906 + assert(abs(SHG - SHG_sim) < 1e-10) From e2f8194fa3d8d23217989ce4fa8c0fc16da5f497 Mon Sep 17 00:00:00 2001 From: Jose Marc Madriaga Date: Fri, 19 Apr 2024 16:22:02 -0400 Subject: [PATCH 16/21] including python 3.8 --- .github/workflows/CI.yaml | 2 +- setup.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml index 0a0481f..9edcb3d 100644 --- a/.github/workflows/CI.yaml +++ b/.github/workflows/CI.yaml @@ -22,7 +22,7 @@ jobs: fail-fast: true matrix: os: [macOS-latest] - python-version: ['3.11'] + python-version: ['3.8','3.11'] steps: - uses: actions/checkout@v2 diff --git a/setup.py b/setup.py index 6831a17..71fd45e 100644 --- a/setup.py +++ b/setup.py @@ -59,7 +59,7 @@ 'Mac OS-X', 'Unix'], # 'Windows'], # Valid platforms your code works on, adjust to your flavor - python_requires=">=3.11" # Python version restrictions + python_requires=">=3.7" # Python version restrictions # Manual control if final package is compressible or not, set False to prevent the .egg from being made # zip_safe=False, From 52ba168fbaac7e3e18de6d562aa6bd46f41e7caf Mon Sep 17 00:00:00 2001 From: Jose Marc Madriaga Date: Sat, 20 Apr 2024 09:14:04 -0400 Subject: [PATCH 17/21] testing test_038 --- .github/workflows/CI.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml index 9edcb3d..f7dba1b 100644 --- a/.github/workflows/CI.yaml +++ b/.github/workflows/CI.yaml @@ -68,7 +68,7 @@ jobs: run: | export KMP_DUPLICATE_LIB_OK=TRUE pip install coverage - coverage run -m pytest + coverage run -m pytest -s test_038_sim_quadresp.py::test_PNOpp_ccsd_OR() coverage xml ls -l From 6f9a51058e52c0b518c21e6c3fe5b97babd90541 Mon Sep 17 00:00:00 2001 From: Jose Marc Madriaga Date: Sat, 20 Apr 2024 09:21:40 -0400 Subject: [PATCH 18/21] testing test_038 --- .github/workflows/CI.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml index f7dba1b..402f359 100644 --- a/.github/workflows/CI.yaml +++ b/.github/workflows/CI.yaml @@ -68,7 +68,7 @@ jobs: run: | export KMP_DUPLICATE_LIB_OK=TRUE pip install coverage - coverage run -m pytest -s test_038_sim_quadresp.py::test_PNOpp_ccsd_OR() + coverage run -m pytest -s test_038_sim_quadresp.py::test_PNOpp_ccsd_OR coverage xml ls -l From 02498886cd8b5154b3fbb25f80d096a82aa9dee6 Mon Sep 17 00:00:00 2001 From: Jose Marc Madriaga Date: Sat, 20 Apr 2024 09:29:05 -0400 Subject: [PATCH 19/21] testing test_038 --- .github/workflows/CI.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml index 402f359..81d9e45 100644 --- a/.github/workflows/CI.yaml +++ b/.github/workflows/CI.yaml @@ -68,7 +68,7 @@ jobs: run: | export KMP_DUPLICATE_LIB_OK=TRUE pip install coverage - coverage run -m pytest -s test_038_sim_quadresp.py::test_PNOpp_ccsd_OR + coverage run -m pytest -s tests/test_038_sim_quadresp.py::test_PNOpp_ccsd_OR coverage xml ls -l From dc010e78335e2b3fd2ef8ea825555853ad775032 Mon Sep 17 00:00:00 2001 From: Jose Marc Madriaga Date: Sat, 20 Apr 2024 09:37:59 -0400 Subject: [PATCH 20/21] testing test_038 --- .github/workflows/CI.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml index 81d9e45..bd46102 100644 --- a/.github/workflows/CI.yaml +++ b/.github/workflows/CI.yaml @@ -68,7 +68,7 @@ jobs: run: | export KMP_DUPLICATE_LIB_OK=TRUE pip install coverage - coverage run -m pytest -s tests/test_038_sim_quadresp.py::test_PNOpp_ccsd_OR + coverage run -m pytest -s test_038_sim_quadresp.py coverage xml ls -l From ba0cf3afa575dde4491142b064d7530c37ee5446 Mon Sep 17 00:00:00 2001 From: Jose Marc Madriaga Date: Sat, 20 Apr 2024 09:45:33 -0400 Subject: [PATCH 21/21] testing test_038 --- .github/workflows/CI.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml index bd46102..9ef3ec3 100644 --- a/.github/workflows/CI.yaml +++ b/.github/workflows/CI.yaml @@ -68,7 +68,7 @@ jobs: run: | export KMP_DUPLICATE_LIB_OK=TRUE pip install coverage - coverage run -m pytest -s test_038_sim_quadresp.py + coverage run -m pytest -s pycc/tests/test_038_sim_quadresp.py::test_PNOpp_ccsd_OR coverage xml ls -l

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import rk2 +from pycc.rt.lasers import gaussian_laser +from pycc.data.molecules import * + +# run cc +psi4.set_memory('600MB') +psi4.core.set_output_file('output.dat', False) +psi4.set_options({'basis': 'cc-pVDZ', + 'scf_type': 'pk', + 'mp2_type': 'conv', + 'freeze_core': 'false', + 'e_convergence': 1e-8, + 'd_convergence': 1e-8, + 'r_convergence': 1e-8, + 'diis': 8}) +mol = psi4.geometry(moldict["H2"]) +if full: + rhf_e, rhf_wfn = psi4.energy('SCF', return_wfn=True) +else: + rhf_wfn = psi4.core.Wavefunction.from_file('ref_wfn') +e_conv = 1e-8 +r_conv = 1e-8 +cc = pycc.ccwfn(rhf_wfn) +ecc = cc.solve_cc(e_conv, r_conv) +hbar = pycc.cchbar(cc) +cclambda = pycc.cclambda(cc, hbar) +lecc = cclambda.solve_lambda(e_conv, r_conv) +ccdensity = pycc.ccdensity(cc, cclambda) + +# narrow Gaussian pulse +F_str = 0.001 +sigma = 0.01 +center = 0.05 +V = gaussian_laser(F_str, 0, sigma, center=center) + +# RTCC +# use tf = 5 to generate checkpoint file +h = 0.1 +ti = 0 +if full: + tf = 10 +else: + tf = 5 +rtcc = pycc.rtcc(cc,cclambda,ccdensity,V,magnetic=True,kick='z') +y0 = rtcc.collect_amps(cc.t1,cc.t2,cclambda.l1,cclambda.l2).astype('complex128') +ODE = rk2(h) + +# if full: run entire propagation, save amps / props / rhf wfn +if full: + ret, ret_t = rtcc.propagate(ODE, y0, tf, ti=ti, ref=False, chk=True, tchk=1, + cfile="chk_full.pk", ofile="output_full.pk",tfile="t_out_full.pk",k=2) +else: + ret, ret_t = rtcc.propagate(ODE, y0, tf, ti=ti, ref=False, chk=True, tchk=1, + cfile="chk_5.pk",k=2) diff --git a/pycc/tests/test_016_chk/t_out.pk b/pycc/tests/test_016_chk/t_out.pk new file mode 100644 index 0000000000000000000000000000000000000000..90958395f5be805ffd6b71cee0b1ee78068f25e5 GIT binary patch literal 158388 zcmb512{@Gd8}}`xO)C}Bp0&j?lfif%v?xUhDWxL2B!z4(ma>(77uh0Pc8110q)jol z6jG_|*(xejyuW8+PS5ZEUhjL(IoEZr z{Jha*)9RzWiDffCzw)J8E)#oEGV}A>v2?{vch0dNcRRjNC1T-u_V3F!rI}vtsb)W4 z_2BBm0Vku`dYUf+Pm9<_uzwB%VS)6>hFS1f%)?z;ESUB%6|T+#_ht3f|~5-TgzXnAN}pbe*FVEY5dChx$MWAm*i*Wjis|6 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