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* Fix dimension bug in spinor X2C code * syntax error in tests * Fix dimension error
* Complex dms for DFHF (fix #2670) * Fix dimension issue * Update dtype check
* Bug fix in C-PCM and SS(V)PE gradient * Anaytical PCM Hessian * Fix linter error
…ro number of electrons in the beta spin channel
* Fix example pbc/33-soc_integrals.py (fix #2436) * Compiling 4c1e integral * Fix finite-size error in GDF casued by large k-mesh * typo * Guess mol.symmetry when reading from FCIDUMP (Fix #2586) * Improve PBC GDF for dimension=0 systems (Fix #2608) * Fix 21-nosymhf_then_symcasscf example (fix #2207) * Skip integral unpack functions in RCCSD if applicable (fix #2346) * Improve kpts_to_kmesh * Fix a DF-UHF hessian dimension bug (fix #2674) * lattice sum range issue for low-dimensional systems * Adjust pbc GDF eigenvlaue decomposition accuracy * Restore kpts_to_kmesh * Fix AFTDF case for dimension=0 system * Fix BPC 0d HF tests * Adjust pbchf test threshold * Improve mole.atom_coords() function * Remove print statement
* UCCSD with density fitting * fix np.einsum options
From ubuntu-20.04, which is about to be unavailable.
Enables slices for auxiliary basis in density fitting
* Adds volume and level-of-theory parameters to write_cosmo_file * Fixes git issues * Changes COSMO-file format to Turbomole * Adds note on the abscence of outlying charge correction in PCM computations * Fixes COSMO-RS volume test * PR review fixes
* Add linear dependency checks in tddft _lr_eig
* Fix point-group symmetry verficication due to the np.round issue * indexing bug * Fix symmetry detection tests * Fix argsort_coords * Fix bug in sort_coords * Update comments
* add dump_flags for NEVPT2 * add dump_flags for NEVPT2
Currently only `&END` is supported but both are valid and some programs use `/` exclusively.
The sacasscf gradients are not correct for unequal state weights!
* LKO partitioning and grid response * LKO weight scheme plus new grids and nuclear gradients for sgx (rough draft, but gets correct forces for H2O and F2) * fix grid response version of SGX nuclear gradients * SGJ gradient terms, fix factor of 2 for SGX grid response, add unit tests for LKO partition gradient and SGX gradients+grid response, update examples, add SGX gradients support for RKS, UKS, UHF * clean up code, implement custom grids, and remove bad p-junction screening change * a couple minor fixes for sgx merge * draft faster SGX that parallelizes well for big systems * fix bug in nr_sgx_direct.c, speed up contraction part in get_jk_favorj * introduce new dm screening approach * more work on the new p-junction screening and some bug fixes for large systems (int > size_t) * accelerate setup steps and refine screening a bit * misc updates * speed up grid generation, improve parallelization, remove memory leak * do some cleanup and updating of the screening algorithm for sgx * separate k-only sgx setup into its own function; draft k-only grads * implement and test the (hopefully) scalable analytical gradients for sgx * improve direct_scf for SGX, accelerate get_j for density-fitting * add symmetric overlap fitting and clean up gradients, implement overlap fitting response * initial implementation of energy screening for sgx * ensure that ialist is int32 * add draft of more aggressive integral screening * refactor * draft a new screening approach for sgx * draft sorted thresholding in c code * accelerate sorting part of thresholds * draft sgx code * fix sorting-based screening * some fixes/accelerations * put some of the threshold code in C * move another part of screening to C * remove a bunch of old code, draft neater interface for screening * clean up some routines and draft C-level SGXOpt * switch to using the CSGXOpt struct * position-dependent integrals * remove unused code and work on sgx grad unit tests * fix sgx gradients to have zero force sum, add more unit tests * accelerate SGX-K gradients and obey force-sum rule for _symm_ovlp_fit=False * sparse linalg for SGX-K gradients * unit test sgx_grid_response=False and accelerate SGX gradients a bit * incremental Fock build for SGX-K with dm screening * refactoring and cleanup: * add get_j/get_k to grad rhf * fix bug where density_fit(dfj_only=True) used density fitting for K gradients * fix angular grid size for level 2 SGX grids * fix bug in screening for SGXsample_ints * do some cleanup in the sgx module, including refactoring the SGX settings * remove print statements * clean up unit tests and a couple other things * clean up sgx examples and tests, add example for sgx options * remove whitespace * remove whitespace * more cautious memory estimate for sgx * fix bug in sgx grad for sgx_grid_response=False * remove maxmem settings in sgx tests * adjust block size in sgx * remove comment * skip ia_p<0 in grid_basis.c * fix minor bugs in SGX screening algo, add some docs, improve unit tests * remove unused variables * rearrange some SGX docs to align with style in rest of PySCF * Update docstrings and legacy code * Restore only_dfj initialization * Restore df/grad/rhf.py --------- Co-authored-by: Qiming Sun <osirpt.sun@gmail.com>
* Disable density-based grid pruning by default * Update tests * Check nlcgrids initialization for pbc.dft.uks * typo
* Improve PBC 2c2e integral accuracy. For SR integrals, the lattice sum was insufficient to reach the required accuracy. * Fix the dtype of TDDKS initial guess * Adjust mcpdft tests
* Release 2.13.0 * Update Changelog
fix a problem in determining the rotor type
two minor code enhancements in geom.py (+pep8 format)
a few minor code simplifications and formatting in pyscf/tools
`load_ecp` previously raised RuntimeError as soon as the input was a bare name not present in pyscf's local ALIAS table, making the trailing BSE lookup at the end of the function unreachable. Names like "def2-ecp" that exist in BSE but not in ALIAS therefore failed even with basis-set-exchange installed. Mirror the structure of `load`: when the input has no newline and is not an alias, consult BSE before giving up. Remove the unreachable BSE block at the tail of the function.
* update dispersion * add tests * fix threshold * solve comments
…cf, ao2mo, mp, agf2 (#3214) * Fix three wrong-result bugs in pbc/ * nr_direct.c: PBCVHF_direct_drv_nodddd unconditionally clobbered the (k, l) shell indices right after the s2kl symmetry branch had just computed them, silently disabling the s2kl path and producing out-of-range indices for kl >= nksh. * inner_dot.c: PBC_zdot_CNC_s1 and PBC_zdot_CNN_s1 wrote the per-block dgemms to outR/outI (the head of the output buffer) instead of the pointers poutR/poutI = outR/outI + i0*nbc that were set up earlier in the parallel loop. Both gave wrong results for na > BLKSIZE and a write race under schedule(static). The companion k-point variants PBC_kzdot_CNC_s1/_CNN_s1 already use the per-block pointers. * optimizer.c: PBCdel_optimizer used "if (!opt0->rcut) free(opt0->rcut)", i.e. only freed rcut when it was NULL (no-op) and leaked it whenever it was actually allocated. * Fix loop and dgemm stride bugs in gto/ and pdft/ * gto/fill_grids_int2c.c: in both GTOgrids_int2c and the spinor variant, the shell-index shift "ish += ish0; jsh += jsh0" was performed inside the per-grid-block loop, so on every iteration past the first the indices were shifted by an extra ish0/jsh0. Hoist the shift (and the derived i0/j0/shls[0..1]) out of the grid loop. Only reachable when ngrids > BLKSIZE. * gto/ft_ao.c: GTO_ft_zfill_s1hermi's "ioff != joff" branch used ij = j*nj+i for the (i,j) slot, but the matching s1 path at line 1082 uses j*ni+i. Currently masked because hermi implies ni == nj, but the layout was inconsistent; align with the s1 convention. * pdft/nr_numint.c: VOTdot_ao_mo's blocked dgemm wrote the output block starting at vv + b0i*nao + b0j with leading dimension nmo. The matrix is shaped [nao, nmo], so the row stride must be nmo, not nao. With nao != nmo (the normal PDFT case) the block went to the wrong row and could overrun the buffer. * Fix stack and table overflows for high angular momentum * gto/deriv2.c: the fx{0,1,2,3,4} / fy* / fz* stack buffers were sized double[SIMDD*16], but the recurrence writes fx0[lx*SIMDD+n] for lx up to l+2 (deriv2), l+3 (deriv3), l+4 (deriv4). With ANG_MAX=15 the writes overrun the 16-slot array for l >= 14 (deriv2), l >= 13 (deriv3), l >= 12 (deriv4), stomping the adjacent fy0/fz0 buffers. Resize to SIMDD*(LMAX+5) for all three kernels, matching the autocode template at gto/autocode/gen-code.cl. * gto/nr_ecp.c: - ECPsph_ine_opt's default branch (order > 7) reads/writes k0[order + K_TAYLOR_MAX] into a buffer sized K_TAB_COL=24. With K_TAYLOR_MAX=7 this overruns once order > 16. Reachable via type2_facs_rad (li + lc with li up to ANG_MAX and lc up to ECP_LMAX=5). Fall back to ECPsph_ine for the unsupported range. - ECPtype_so_cart had MALLOC_INSTACK(buf, ...) called twice in a row with the same target pointer, silently discarding the first allocation and inflating cache use. Remove the duplicate. - ECPdel_optimizer assigned NULL to its parameter copy ("opt = NULL") instead of the caller's pointer ("*opt = NULL"), leaving the caller with a dangling pointer. * Fix integer overflow and uint8 wrap-around in screening / index math * vhf/fill_nr_s8.c: ij0 = i0*(i0+1)/2 + j0 was computed in int and overflows once i0 reaches ~65000. Promote with a (size_t) cast on the first factor. * vhf/nr_sr_vhf.c: nblock and the derived nblock2/nblock3 were uint32_t, and blk_id was a plain int. nblock*nblock*nblock overflows uint32_t past nblock ~ 1626, and "int blk_id < nblock3" overflows int past nblock ~ 1290. Promote nblock/nblock2/nblock3 and blk_id/r to size_t. * mcscf/fci_rdm.c: tril_particle_symm computed blk = MIN(((int)(48/norb))*norb, nnorb). For norb > 48 this collapses to blk = 0, after which "for (m=0; m<nnorb-blk; m+=blk)" is an infinite loop. Use MAX(blk_units, 1) so blk stays at norb at minimum. * gto/grid_ao_drv.c: screen_index used (uint8_t)(si + 1) without an upper bound. For si >= 255 (very tight AOs, large -arr) the cast wraps mod 256 and silently demotes a maximally-significant grid point to "screened out" (0) or to small significance. Add a saturating clamp at 255. Behavior for si <= 254 is unchanged. * Fix undefined behaviour, dead branches, and off-by-one asserts * pbc/fill_ints.c: _nr2c_fill declared "int empty" and only assigned it 0 inside the conditional, then returned !empty. When no shell pair contributed (nimgs == 0 or all intor calls returned 0) it returned a garbage value. Initialize empty = 1. * pbc/fill_ints_screened.c: two assertions "assert(dk < dkmax)" fired in debug builds whenever a single ksh exactly filled the buffer. The correct invariant is "dk <= dkmax". * dft/libxc_itrf.c: LIBXC_max_deriv_order's inner loop iterated "o > 0" so it never tested order 0, and the "if (o == -1) return -1" check was unreachable. EXC-only functionals therefore returned a stale "ord" value (often 4) instead of 0, and a functional with no derivative flags at all was never reported. Iterate "o >= 0" and use an explicit "found" flag to drive the -1 return. * vhf/nr_sgx_direct.c: SGXdiagonal_ints allocated three buffers (buf, cache, dists) that the function never reads or writes, including one with sizeof(int) for a double*. Remove all three along with the now-unused di and cache_size locals. * Fix missing _vhf import in test_rhf test_get_vj referenced scf._vhf._fpointer(...) but pyscf.scf does not re-export _vhf, so the test failed at collection-time with AttributeError. Import _vhf explicitly and reference it directly. * Fix ECP refinement double-halving when convergence is partial ECPtype2_cart and ECPtype_so_cart never set converged[ijl] = 1 before the CLOSE_ENOUGH check that may zero it back to 0. The sister function ECPtype1_cart (line ~5936) correctly sets it. Consequence: once ANY (ic, jc, lab) block fails to converge at a refinement level, every block — including those that converged at previous levels — is re-entered at the next level and "prad[i] *= .5" is applied a second time, silently corrupting the radial accumulator. The all-zero initialization of "converged" plus the fact that the bug only matters when some blocks converge before others is why this escaped notice: simple test ECPs all converge at the same level. * Honor envs->expcutoff in GTO_Gv_orth/nonorth and fix nbins clamp ordering * gto/ft_ao.c: GTO_Gv_orth (line 552) and GTO_Gv_nonorth (line 639) computed "double cutoff = EXPCUTOFF * aij * 4" with the literal macro EXPCUTOFF = 60, ignoring env[PTR_EXPCUTOFF] that the user may have tightened. The companion GTO_Gv_general at line 482 correctly uses envs->expcutoff. The two _orth/_nonorth paths silently dropped per-mol cutoff overrides. * gto/grid_ao_drv.c: GTO_screen_index computed "scale = -nbins / log(MIN(cutoff, .1))" before clamping "nbins = MIN(127, nbins)". The screening formula "si = nbins - arr * scale" then mixed the clamped offset with the unclamped slope, so callers passing nbins > 127 got a different screening map than callers passing nbins <= 127 with the same cutoff. Move the clamp ahead of the scale computation so both quantities reference the same effective nbins. * Initialize empty in _nr2c_screened_fill Same pattern as the earlier fix for _nr2c_fill in pbc/fill_ints.c: "int empty" was declared at function entry and only assigned 0 inside the conditional intor branch, then returned via "return !empty". When no shell pair contributed (no matching jL or all intor calls returned 0), the function returned a garbage value. * np_helper: guard size_t multiplications and zero-size reductions * transpose.c: NPdtranspose_021 and NPztranspose_021 computed "size_t nm = shape[1] * shape[2]" in int and only widened on assignment. Cast first operand to size_t so matrices larger than 46340 x 46340 don't silently overflow. * pack_tril.c: NP{d,z}{unpack,pack}_tril_2d had the same int-times-int pattern for "size_t nn = n * n" and "size_t n2 = n*(n+1)/2". * condense.c: NP_Bmax, NP_imax, NP_fmax read a[0] unconditionally and could read past the legitimate slice when called with di == 0 or dj == 0 (which NPbcondense / NPicondense / NPfcondense will do for loc_x[i] == loc_x[i+1] groups). Add the same di == 0 || dj == 0 guard that NP_max / NP_min / NP_absmax / NP_absmin / NP_norm already have. * Guard ECP angular tables and screening init * gto/nr_ecp.c: _angular_moment_matrix only has entries for lc 0..4 (s..g). ECPtype_so_cart can request lc up to ECP_LMAX=5 for normal projectors, or lc = ecp_lmax[n] + 1 (up to 6) via the Ul fallback. Reading _angular_moment_matrix[5] returned a stale pointer from the rodata section, and the companion angi/angj/jmm_angj buffers sized on ECP_LMAX were too small. Skip the iloc iteration with a stderr warning when lc > 4 rather than crash silently. * pbc/nr_ecp.c: per-atom-ECP-group screening init was eta = 1.f, which silently clamps the MIN-reduction below to 1.0 for atoms whose ECP primitive exponents are all > 1 (typical of tight cores). Initialize to FLT_MAX so the reduction returns the true smallest exponent. * Fix multigrid pgfpair_radius same-atom shortcut pgfpair_radius compared the raw signed components of the displacement rab against RZERO instead of the magnitude. Any all-negative displacement (around 1/8 of periodic-image shifted pairs) wrongly took the same-atom branch and returned a too-large radius from pgf_rcut(1.0, ...), inflating the task list with bogus far-field pairs and biasing collocation results. Compare SQUARE(rab) instead. * vhf: size_t casts and zero-initialised screening tables The earlier fix in nr_sr_vhf.c addressed the uint32_t nblock^3 / int blk_id overflow only in the SR driver; the main NR drivers had the same pattern. * nr_direct.c CVHFnr_direct_drv + CVHFnr_direct_ex_drv: promote nblock_*/nblock_kl/nblock_jkl to size_t and blk_id/r to size_t. Also compute size_limit in ssize_t and floor it so that di^4*ncomp > 2e8 visibly clamps instead of casting a huge unsigned result into a junk int (causing the v_priv flush check to misfire forever). * nr_incore.c: five sites of "size_t npair = nao*(nao+1)/2;" computed the RHS in int (overflowing for nao > ~65535) and similarly for "size_t nn = nao * nao;". Cast first factor to size_t. * hessian_screen.c: malloc(sizeof(double) * nbas*nbas) and the *2 / 256*di^4 / 9*di^4 sizings were all int-multiplied before being widened to size_t. The same function even computed Nbas2 = Nbas*Nbas correctly one line above the broken malloc. Use the size_t form. * fill_nr_s8.c GTO2e_cart_or_sph: loop bound nbas*(nbas+1)/2 in int overflows above ~46340; the same buffer size di*di*nao*nao is also computed in int. Promote. * rkb_screen.c CVHFrkbssll_direct_scf_dm: dm_cond was malloc'd but never zeroed, unlike the sibling _ll/_sl setters which NPdset0 immediately. The strict upper triangle of the master LL/SS/SL slots was then read by CVHFrkbssll_prescreen. Add the matching NPdset0. * Fix pbc/hf_grad neighbor-list index and per-component stride * hf_grad.c:70 indexed nl0->pairs using nbas as the j-side dim, but a neighbor list built from a narrower shls_slice has nl0->njsh < nbas. Use nl0->njsh. * hf_grad.c:83 hardcoded "iatm*3+ic" for the per-atom output stride, which works for the documented comp=3 gradient case but silently corrupts the output for any other comp (the buffer is allocated as comp*natm doubles). Use iatm*comp+ic. * Assert square layout for hermi mode in gto/fill_int2c and fill_grids_int2c GTOint2c / GTOint2c_spinor / GTOgrids_int2c{,_spinor} hermitize the output via NPdsymm_triu / a manual (i,j)<->(j,i) swap. Both code paths assume the matrix is square (naoi == naoj) and the bra/ket slices start at the same shell (ish0 == jsh0). With a rectangular or offset slice, the per-component stride and the (i,j)<->(j,i) decode address cells outside the intended block and silently corrupt the matrix. Add explicit asserts so a future caller passing hermi != PLAIN on a non-square slice fails loudly instead of returning a wrong matrix. * mcscf: 1UL → 1ULL portability and SCI bbaa accumulation comment * fci_string.c FCIaddrs2str: three uses of "1UL << nelec" / "1UL << norb_left". On LLP64 (Windows) "unsigned long" is 32 bits, so these truncate for nelec >= 32 or norb_left >= 32. Use 1ULL to match the rest of the file (which uses 1ULL consistently from line 146 on). * select_ci.c SCIcontract_2e_bbaa{,_symm}: document that ci1 is intentionally not zeroed. The Python wrappers selected_ci.py and selected_ci_symm.py call this after the (aa|aa) and (bb|bb) SCIcontract_2e_aaaa kernels and rely on the (bb|aa) contribution accumulating on top. A naive NPdset0 here would wipe out the alpha and beta same-spin contributions. * Fix agf2/uagf2 OOB on spin-asymmetric inputs AGF2udf_vv_vev_islice_lowmem decomposes the (i,j) work as "j = ij % max(noa,nob)" and then unconditionally built qx_j and qa_j by slicing the alpha-side arrays qxi[naux, nmo, noa] and qja[naux, noa, nva] at index j. When nob > noa, j can reach values >= noa for the cross-spin (do_os) part, and the slice readers walk past the noa-dim into adjacent memory. The same-spin (do_ss) and opposite-spin (do_os) flags were already computed before the slice builds, but only consulted afterwards. Gate the alpha-side j slice builds behind do_ss; the opposite-spin path uses the beta-side qx_j_b / qa_j_b which are built separately. * Gate fill_nr_3c / fill_r_3c output copy on intor return value Sister code in gto/fill_int2e.c only copies the intor buffer into the output when the libcint call returns non-zero (its convention for "primitives were fully screened, output buffer not touched"). The three-center fillers GTOnr3c_fill_s2ij and GTOr3c_fill_s2ij dropped this gate, so when the integrator returned 0 the dcopy_s2_* / zcopy_s2_* copies fed uninitialised buf contents into the packed output. Wrap each in if ((*intor)(...)). * Sister-pattern size_t casts in multigrid, vhf, np_helper, mcscf Pattern fixes that match overflow-prone sites we already corrected elsewhere but missed in their siblings: * dft/multigrid.c::init_rs_grid: ngrid = mesh[0]*mesh[1]*mesh[2] was computed in int and silently under-sized the FFT-grid allocation for very fine meshes (~1024 on a side). Cast first factor to size_t. * vhf/optimizer.c::CVHFset_q_cond / CVHFset_dm_cond: int len parameter truncated for nbas >= 46341 (callers pass nbas*nbas), mis-sizing the malloc + memcpy. Same class of bug fixed earlier in nr_sr_vhf.c, nr_direct.c, fill_nr_s8.c. Promote to size_t. * np_helper/transpose.c::NPdsymm_021_sum and NPzhermi_021_sum: same (size_t)shape[1]*shape[1] cast we applied to NPdtranspose_021 / NPztranspose_021, missing from these two siblings. * mcscf/fci_rdm.c: three pointer-arithmetic sites (ket+stra_id*nb+ strb_id and bra+stra_id*nb+strb_id, plus the *na variant) missing the (size_t) cast already applied at line 83 / 111 in the same file. * Revert CVHFset_{q,dm}_cond signature change Per review (#3214): these functions are called via ctypes from Python, and changing the parameter type would require auditing every caller (some go through function pointers) to keep type-consistency. Restore the original int len signature. Co-Authored-By: Claude Opus 4.7 <noreply@anthropic.com> * Revert intor return-value gate in fill_{nr,r}_3c Per review (#3214): libcint zeroes buf inside intor(), so the original unconditional dcopy/zcopy is correct. The would-be alternative — skip the copy and instead explicitly zero the output region (as fill_int2e.c does) — is more code for no behavior change. Revert to the original form. Co-Authored-By: Claude Opus 4.7 <noreply@anthropic.com> * Revert eta init in PBCECP_loop back to 1.0f Per review (#3214): eta = 1.0f is intentional — it caps the screening estimator at a safe lower bound that always includes enough images in the lattice sum, even when the screening estimator is inaccurate for tight-core ECPs. Initializing to FLT_MAX and taking the true MIN can miss required images. Trade a few extra image evaluations for correctness. Drop the now-unused <float.h> include. Co-Authored-By: Claude Opus 4.7 <noreply@anthropic.com> * GTO_screen_index: assert nbins<120 instead of reordering clamp Per review (#3214): scale must be computed using the caller's nbins so the (nbins - arr*scale) mapping the caller expects is preserved. Replace the moved clamp with an assert(nbins < 120), which keeps the final uint8_t encoding (si+1, capped at 255) safe without altering scale. Co-Authored-By: Claude Opus 4.7 <noreply@anthropic.com> * Intermediate cache size issue * Missing header file: stdio.h --------- Co-authored-by: Claude Opus 4.7 <noreply@anthropic.com> Co-authored-by: Qiming Sun <osirpt.sun@gmail.com>
* Release 2.13.1 * Update README.md Co-authored-by: Shirong Wang <srwang20@fudan.edu.cn> --------- Co-authored-by: Shirong Wang <srwang20@fudan.edu.cn>
* update PBC GW module * KRGWAC and KUGWAC: improve CPU and memory efficiency, add more features * GWAC: Gamma-point G0W0 * add test cases Co-authored-by: Tianyu Zhu <zhutianyu1991@gmail.com> Co-authored-by: Christopher Hillenbrand <chillenbrand15@gmail.com> * PBC GW: fix code style Co-authored-by: Tianyu Zhu <zhutianyu1991@gmail.com> Co-authored-by: Christopher Hillenbrand <chillenbrand15@gmail.com> * add KRGWAC and KUGWAC examples * pbc GW: update Gamma-point GWAC docstring for the finite-size correction in exchange --------- Co-authored-by: Tianyu Zhu <zhutianyu1991@gmail.com> Co-authored-by: Christopher Hillenbrand <chillenbrand15@gmail.com>
* Add fallback to basis-set-exchange in load function for basis sets that are found in the ALIAS dictionary but missing elements in the .dat file * Update __init__.py --------- Co-authored-by: Qiming Sun <osirpt.sun@gmail.com>
…ut arguments SCF.init_guess_by_mod_huckel had a required positional argument `updated_rule` that the method body never used (it always calls _init_guess_huckel_orbitals with updated_rule=True). Because of that, scf.RHF(mol).init_guess_by_mod_huckel() raised TypeError when called without arguments, unlike the sibling init_guess_by_huckel() and the UHF/ROHF/GHF/DHF versions, which use (self, mol=None). Drop the unused parameter so the signature matches the other classes and the method's own docstring (which documents only mol). The string-dispatch path using self.mol gives the same result as before; the direct no-argument call is fixed; an explicit mol now follows the (mol=None) convention used by the sibling methods. A regression test for the no-argument call is added. Also sync a few nearby docstrings with the code: list 'mod_huckel' in the init_guess option lists (scf/__init__.py also omitted 'huckel'/'sap'), and correct the generic conv_tol default in scf/__init__.py (1e-10 -> 1e-9).
* wrap dll * update cmake options * loosen one test * wrap dll inside load_library * force minimal change * add psutil as dep * cleaner load_library
…3225) * Support complex orbitals in GCCSD; enable SOC Hamiltonian for GCCSD.
* handle NamedTemporaryFile on windows * revert mistakes * atexit * fix tests * close-then-unlink
* loosen tests in gw and tdscf * add pytest durations * fix more; mute a few high cost tests * fix * mute more * Adjust precision in RDM tests for N2
…nents (#3250) * gto/ecp: require two consecutive converged levels in adaptive radial quadrature The adaptive Gauss-Chebyshev radial quadrature in ECPtype1_cart, ECPtype2_cart, and ECPtype_so_cart declared per-primitive-pair convergence the first time CLOSE_ENOUGH(plast, prad) held between two successive doubled grids. For sharply-peaked integrands (combined AO+ECP exponent (2a+g) large, n >= 2, especially at higher AO angular momentum) two coarse rules can agree to 1e-12 relative while both still under-sample the peak at r ~ (2a+g)^-1/2, freezing in a wrong answer. The n=1 channel happened to stay exact because r * exp(-c r^2) is far smoother under the log-quadratic change of variables used. Promote the per-pair flag to a counter and require two consecutive CLOSE_ENOUGH matches before the pair is removed from refinement. Also rewrite CLOSE_ENOUGH as a clean relative test (max of |x|, |y| instead of |y| in the denominator, plus the absolute fallback). The previous 1e-12 absolute floor falsely matched high-l / high-exponent integrals whose true magnitude was below it; the new form catches the 0 == 0 case naturally and has no magic absolute threshold. For a Kr atom with a 48-term large-exponent local ECP this removes a constant ~4e-5 Ha absolute-energy error. Worst-case relative error on a full alpha x g x n x l sweep (local + semilocal channels, alpha in {1, 1e2, 1e4, 3e5}, g in {1e1, 1e3, 1e5, 1e7}, n in {1, 2}, l in {0, 1, 2}) drops from 5.5e-5 to 4.7e-13. LANL2DZ benchmark (Cu + 6H) shows no measurable slowdown. Closes #3249. * gto/ecp: regression test for large-exponent local and semilocal ECP integrals For a same-center single-primitive AO of angular momentum l with a one-term local or semilocal ECP channel c * r^(n-2) * exp(-g r^2), the matrix element factorises so that the ratio I(g1) / I(g2) at fixed alpha is ((2 alpha + g2) / (2 alpha + g1)) ** ((n + 2 l + 1) / 2) independent of the AO normalisation. This is a stringent and cheap closed-form check on the radial quadrature. Sweep n in {1, 2}, l in {0, 1, 2}, alpha in {1, 1e2, 1e4, 3e5}, g in {1e1, 1e3, 1e5, 1e7}, local and semilocal channels. Before the convergence-check fix worst-case rel. err was ~5.5e-5 (local) and ~1e-1 (semilocal at l = 2, large g); now 4.7e-13. Refs #3249.
* fix win test * fix more * should not close on unix * loosen tests for windows
* Fixed KeyError for MM ECPs in project_to_atomic_orbitals * Added test for pre_orth_ao with coreless ECPs. Note that there are erroneous warnings from creating coreless ECPs (see #3172), but these can be safely ignored. * Refactor ECP handling in orth.py Updated exception handling for ECPs to check '_ecp' attribute instead of 'ecp'. Added comments for clarity. * Fix formatting in test_orth.py --------- Co-authored-by: Qiming Sun <osirpt.sun@gmail.com>
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