diff --git a/src/utils_periodic/qp2-pbc-diff.txt b/src/utils_periodic/qp2-pbc-diff.txt new file mode 100644 index 00000000..44cf1438 --- /dev/null +++ b/src/utils_periodic/qp2-pbc-diff.txt @@ -0,0 +1,226 @@ +changed, but not by me +ocaml/Input_determinants_by_hand.ml +ocaml/qp_set_mo_class.ml +src/cipsi/run_pt2_slave.irp.f +src/cipsi/selection.irp.f +src/cipsi/slave_cipsi.irp.f +src/davidson/EZFIO.cfg +src/davidson/davidson_parallel.irp.f +src/davidson/diagonalization_hs2_dressed.irp.f +src/davidson/input.irp.f +src/davidson/parameters.irp.f +src/davidson/u0_h_u0.irp.f +src/determinants/EZFIO.cfg +src/determinants/single_excitations.irp.f + +src/ao_one_e_ints/ao_ortho_canonical_complex.irp.f + no {dump,load}_ao_integrals + +periodic: +ocaml/Input_mo_basis.ml + added mo_coef_imag array (real) + still needs mo_coef_to_string and to_string? + + + +src/ao_one_e_ints/EZFIO.cfg + [ao_integrals_n_e_imag] + [ao_integrals_kinetic_imag] + [ao_integrals_pseudo_imag] + [ao_integrals_overlap_imag] + [ao_one_e_integrals_imag] + + +src/ao_one_e_ints/ao_one_e_ints.irp.f + ao_one_e_integrals_imag + can only be read (not calculated) + ao_one_e_integrals_complex + formed from dcmplx(ao_one_e_integrals,ao_one_e_integrals_imag) + +src/ao_one_e_ints/ao_overlap.irp.f +src/ao_one_e_ints/kin_ao_ints.irp.f +src/ao_one_e_ints/pot_ao_ints.irp.f +src/ao_one_e_ints/pot_ao_pseudo_ints.irp.f + added _imag and _complex versions of all AO 1-e ints + each complex array is formed by combining real and imag arrays + imag arrays can only be read from disk + no complex/imag versions of ao_integrals_n_e_per_atom, but this should be straightforward if we need it later? + changed ao_overlap_abs so that it is set to cdabs(ao_overlap_complex) if (is_periodic) + (maybe not the behavior we want) + added S_inv_complex + (no S_half_inv_complex yet) + +src/ao_one_e_ints/ao_ortho_canonical_complex.irp.f + ao_cart_to_sphe_coef_complex + just a copy of ao_cart_to_sphe_coef_complex with complex type for easier zgemm + (with different size if ao_cart_to_sphe_num is less than ao_num) + depends on ao_cart_to_sphe_coef_complex + ao_cart_to_sphe_overlap_complex + similar to real version, but uses ao_overlap_complex instead of ao_overlap + ao_ortho_canonical_coef_inv_complex + self-explanatory + ao_ortho_canonical_coef_complex + ao_ortho_canonical_num_complex + similar to real version + providers are linked, so easier to just make num_complex instead of using original num (even though they will both have the same value) + need to make sure this doesn't require any other downstream changes (i.e. replace ao_ortho_canonical_num with complex version if (is_periodic)) + ao_ortho_canonical_overlap_complex + similar to real version + + +src/ao_two_e_ints/map_integrals.irp.f + added ao_integrals_map_2 (provider linked to ao_integrals_map) + double size of both maps if (is_periodic) + subroutine two_e_integrals_index_periodic + same as real version, but return compound (2) indices to avoid recomputing + ao_integrals_cache_periodic + similar to real version + subroutine ao_two_e_integral_periodic_map_idx_sign + from i,j,k,l, return which map to use (T->1, F->2), location of real part of integral, sign of imaginary part of integral + complex*16 function get_ao_two_e_integral_periodic_simple + args i,j,k,l,map1,map2 + return complex integral composed of correct elements from one of the maps + complex*16 function get_ao_two_e_integral_periodic + same behavior as _simple version, but checks cache first + returns integral from cache if possible, otherwise retrieves from map + subroutine get_ao_two_e_integrals_periodic + same functionality as real version + subroutine insert_into_ao_integrals_map_2 + needed for second map + get_ao_map_size, clear_ao_map + no new functions, but now these also handle map2 + not implemented for periodic: + subroutine get_ao_two_e_integrals_non_zero + subroutine get_ao_two_e_integrals_non_zero_jl + subroutine get_ao_two_e_integrals_non_zero_jl_from_list + + +src/ao_two_e_ints/two_e_integrals.irp.f + + + not implemented for periodic: + double precision function ao_two_e_integral + double precision function ao_two_e_integral_schwartz_accel + subroutine compute_ao_two_e_integrals + [ double precision, ao_two_e_integral_schwartz,(ao_num,ao_num) ] + subroutine compute_ao_integrals_jl + (and other integral calculation functions) + modified for periodic: + [ logical, ao_two_e_integrals_in_map ] + complex AO ints can only be read from disk (not calculated) + + +src/mo_basis/track_orb.irp.f → src/bitmask/track_orb.irp.f + not implemented for periodic: + subroutine reorder_core_orb (should be modified for periodic) + modified for periodic: + subroutine initialize_mo_coef_begin_iteration + added for periodic: + [ complex*16, mo_coef_begin_iteration_complex, (ao_num,mo_num) ] + similar to real version + + +src/hartree_fock/fock_matrix_hf_complex.irp.f + TODO for periodic: + [ complex*16, ao_two_e_integral_{alpha,beta}_complex, (ao_num, ao_num) ] + finish implementation (might need new version of two_e_integrals_index_reverse) + added for periodic: + [ complex*16, Fock_matrix_ao_{alpha,beta}_complex, (ao_num, ao_num) ] + + +src/hartree_fock/scf.irp.f + modified for periodic: + subroutine create_guess + should work for periodic + TODO: decide what to do about mo_coef_complex and imag/real parts for touch/save!!! + +src/mo_basis/EZFIO.cfg + [mo_coef_imag] + + +src/mo_basis/mos.irp.f + modifieed for periodic: + subroutine mix_mo_jk + +src/mo_basis/mos_complex.irp.f + added for periodic: + [ double precision, mo_coef_imag, (ao_num,mo_num) ] + [ complex*16, mo_coef_complex, (ao_num,mo_num) ] + [ complex*16, mo_coef_in_ao_ortho_basis_complex, (ao_num, mo_num) ] + [ complex*16, mo_coef_transp_complex, (mo_num,ao_num) ] + [ complex*16, mo_coef_transp_complex_conjg, (mo_num,ao_num) ] + maybe not necessary? + might cause confusion having both of these? + maybe should add _noconjg to name of _transp so it's clear that it's just the transpose, and not the adjoint + subroutine ao_to_mo_complex + subroutine ao_ortho_cano_to_ao_complex + +src/mo_basis/utils.irp.f + not modified: + subroutine save_mos_no_occ (should be changed for periodic) + + subroutine save_mos_truncated(n) + subroutine save_mos + modified to write mo_coef_imag to disk + need to make sure this is handled correctly + either update mo_coef{,_imag} whenever mo_coef_complex changes, or just make sure they're updated before writing to disk + (or just put real/imag parts of mo_coef_complex into buffer to save and avoid directly working with mo_coef{,_imag}) + + +src/mo_basis/utils_periodic.irp.f + complex versions of functions from utils + mo_as_eigvectors_of_mo_matrix_complex + mo_as_svd_vectors_of_mo_matrix_complex + mo_as_svd_vectors_of_mo_matrix_eig_complex + these three subroutines modify mo_coef_complex, decide whether to update mo_coef{,_imag} here or elsewhere + mo_coef_new_as_svd_vectors_of_mo_matrix_eig_complex + + +src/mo_guess/h_core_guess_routine.irp.f + subroutine hcore_guess + modified for periodic, but need to decide how to handle separate parts of mo_coef_complex when updated + (also has soft_touch mo_coef_complex) + +src/mo_guess/mo_ortho_lowdin_complex.irp.f + [complex*16, ao_ortho_lowdin_coef_complex, (ao_num,ao_num)] + [complex*16, ao_ortho_lowdin_overlap_complex, (ao_num,ao_num)] + +src/mo_guess/pot_mo_ortho_canonical_ints.irp.f + [complex*16, ao_ortho_canonical_nucl_elec_integrals_complex, (mo_num,mo_num)] +src/mo_guess/pot_mo_ortho_lowdin_ints.irp.f + [complex*16, ao_ortho_lowdin_nucl_elec_integrals_complex, (mo_num,mo_num)] + + +src/mo_one_e_ints/EZFIO.cfg + [mo_integrals_e_n_imag] + [mo_integrals_kinetic_imag] + [mo_integrals_pseudo_imag] + [mo_integrals_pseudo_imag] + +src/mo_one_e_ints/ao_to_mo_complex.irp.f + mo_to_ao_complex + mo_to_ao_no_overlap_complex + [ complex*16, S_mo_coef_complex, (ao_num, mo_num) ] + +src/mo_one_e_ints/orthonormalize.irp.f + subroutine orthonormalize_mos + same issue as above with modification of mo_coef_complex + +src/mo_one_e_ints/mo_one_e_ints.irp.f +src/mo_one_e_ints/kin_mo_ints.irp.f +src/mo_one_e_ints/mo_overlap.irp.f +src/mo_one_e_ints/pot_mo_ints.irp.f +src/mo_one_e_ints/pot_mo_pseudo_ints.irp.f + TODO: decide how to handle these providers + + + +src/mo_one_e_ints/mo_overlap.irp.f + [ complex*16, mo_overlap_complex,(mo_num,mo_num) ] + TODO: add option to read from disk? + typical workflow from pyscf might include reading MO 1,2-e ints, ovlp, mo_coef + maybe just add check to converter to ensure they're orthonormal, and don't save them after that? + + + +