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notes
This commit is contained in:
Kevin Gasperich
parent
1f353e6ca0
commit
56cc1c6b40
@ -1,27 +1,77 @@
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changed, but not by me
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ocaml/Input_determinants_by_hand.ml
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ocaml/qp_set_mo_class.ml
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src/cipsi/run_pt2_slave.irp.f
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src/cipsi/selection.irp.f
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src/cipsi/slave_cipsi.irp.f
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src/davidson/EZFIO.cfg
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src/davidson/davidson_parallel.irp.f
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src/davidson/diagonalization_hs2_dressed.irp.f
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src/davidson/input.irp.f
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src/davidson/parameters.irp.f
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src/davidson/u0_h_u0.irp.f
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src/determinants/EZFIO.cfg
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src/determinants/single_excitations.irp.f
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compare master-features_periodic
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694df1d6498767c9b130dadf0e0cbd585d10d348
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8bfcfe8f21762aacd95bbeccb1c3c1d2f847cca3
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src/ao_one_e_ints/ao_ortho_canonical_complex.irp.f
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no {dump,load}_ao_integrals
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TODO:
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ao_ints
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reverse index
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s_half_inv_complex
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ao_overlap_abs for complex
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ao_integrals_n_e_per_atom_complex?
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not implemented for periodic:
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ao_two_e_integral
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ao_two_e_integral_schwartz_accel
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compute_ao_two_e_integrals
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[ double precision, ao_two_e_integral_schwartz,(ao_num,ao_num) ]
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compute_ao_integrals_jl
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mo_one_e_ints
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make separate providers for real/imag/complex parts for periodic
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mo_basis
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decide how to handle real/imag/complex parts of mo_coef (maybe just need to chage save_mos?)
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reorder_core_orb: implement for periodic
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save_mos_no_occ: implement for periodic
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scf
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finish complex DIIS
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finish ao_two_e_integral_{alpha,beta}_complex (need reverse index?)
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finish extrapolate_Fock_matrix_complex
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finish eigenvectors_Fock_matrix_AO_complex
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mo_two_e_ints
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not started
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############################
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# utils, ezfio, ... #
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############################
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periodic:
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ocaml/Input_mo_basis.ml
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added mo_coef_imag array (real)
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still needs mo_coef_to_string and to_string?
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src/nuclei/EZFIO.cfg
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[is_periodic]
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if true use periodic parts of code
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src/utils/linear_algebra.irp.f
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complex versions of utils
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(maybe put in separate file?)
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src/utils/map_module.f90
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subroutine map_get_2
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get two neighboring values from map
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not tested or used
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src/utils_periodic/export_integrals_ao_periodic.irp.f
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dump ints for testing
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src/utils_periodic/import_integrals_ao_periodic.irp.f
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read ints from pyscf
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TODO: don't read ao_num from stdin
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src/utils_periodic/import_mo_coef_periodic.irp.f
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read mo_coef from pyscf
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#######################
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# ao_one_e_ints #
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#######################
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src/ao_one_e_ints/EZFIO.cfg
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[ao_integrals_n_e_imag]
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@ -46,9 +96,9 @@ src/ao_one_e_ints/pot_ao_pseudo_ints.irp.f
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imag arrays can only be read from disk
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no complex/imag versions of ao_integrals_n_e_per_atom, but this should be straightforward if we need it later?
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changed ao_overlap_abs so that it is set to cdabs(ao_overlap_complex) if (is_periodic)
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(maybe not the behavior we want)
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TODO: (maybe not the behavior we want)
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added S_inv_complex
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(no S_half_inv_complex yet)
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TODO: (no S_half_inv_complex yet)
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src/ao_one_e_ints/ao_ortho_canonical_complex.irp.f
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ao_cart_to_sphe_coef_complex
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@ -68,6 +118,11 @@ src/ao_one_e_ints/ao_ortho_canonical_complex.irp.f
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similar to real version
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#######################
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# ao_two_e_ints #
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#######################
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src/ao_two_e_ints/map_integrals.irp.f
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added ao_integrals_map_2 (provider linked to ao_integrals_map)
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double size of both maps if (is_periodic)
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@ -96,8 +151,6 @@ src/ao_two_e_ints/map_integrals.irp.f
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src/ao_two_e_ints/two_e_integrals.irp.f
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not implemented for periodic:
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double precision function ao_two_e_integral
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double precision function ao_two_e_integral_schwartz_accel
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@ -109,7 +162,13 @@ src/ao_two_e_ints/two_e_integrals.irp.f
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[ logical, ao_two_e_integrals_in_map ]
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complex AO ints can only be read from disk (not calculated)
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#######################
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# mo_basis #
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#######################
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src/mo_basis/track_orb.irp.f → src/bitmask/track_orb.irp.f
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not implemented for periodic:
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subroutine reorder_core_orb (should be modified for periodic)
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@ -119,27 +178,13 @@ src/mo_basis/track_orb.irp.f → src/bitmask/track_orb.irp.f
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[ complex*16, mo_coef_begin_iteration_complex, (ao_num,mo_num) ]
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similar to real version
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src/hartree_fock/fock_matrix_hf_complex.irp.f
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TODO for periodic:
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[ complex*16, ao_two_e_integral_{alpha,beta}_complex, (ao_num, ao_num) ]
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finish implementation (might need new version of two_e_integrals_index_reverse)
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added for periodic:
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[ complex*16, Fock_matrix_ao_{alpha,beta}_complex, (ao_num, ao_num) ]
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src/hartree_fock/scf.irp.f
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modified for periodic:
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subroutine create_guess
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should work for periodic
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TODO: decide what to do about mo_coef_complex and imag/real parts for touch/save!!!
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src/mo_basis/EZFIO.cfg
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[mo_coef_imag]
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src/mo_basis/mos.irp.f
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modifieed for periodic:
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modified for periodic:
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subroutine mix_mo_jk
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src/mo_basis/mos_complex.irp.f
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@ -191,6 +236,10 @@ src/mo_guess/pot_mo_ortho_lowdin_ints.irp.f
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[complex*16, ao_ortho_lowdin_nucl_elec_integrals_complex, (mo_num,mo_num)]
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#######################
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# mo_one_e_ints #
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#######################
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src/mo_one_e_ints/EZFIO.cfg
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[mo_integrals_e_n_imag]
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[mo_integrals_kinetic_imag]
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@ -221,8 +270,6 @@ src/mo_one_e_ints/pot_mo_pseudo_ints.irp.f
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or transform complex MO ints from complex AO ints and also assign real/imag parts to separate arrays?
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src/mo_one_e_ints/mo_overlap.irp.f
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[ complex*16, mo_overlap_complex,(mo_num,mo_num) ]
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TODO: add option to read from disk?
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@ -230,5 +277,80 @@ src/mo_one_e_ints/mo_overlap.irp.f
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maybe just add check to converter to ensure they're orthonormal, and don't save them after that?
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#######################
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# SCF #
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#######################
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src/hartree_fock/fock_matrix_hf_complex.irp.f
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TODO for periodic:
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[ complex*16, ao_two_e_integral_{alpha,beta}_complex, (ao_num, ao_num) ]
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finish implementation (might need new version of two_e_integrals_index_reverse)
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added for periodic:
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[ complex*16, Fock_matrix_ao_{alpha,beta}_complex, (ao_num, ao_num) ]
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src/hartree_fock/scf.irp.f
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modified for periodic:
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subroutine create_guess
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should work for periodic
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TODO: decide what to do about mo_coef_complex and imag/real parts for touch/save!!!
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TODO: call roothaan_hall_scf_complex if (is_periodic)
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src/scf_utils/diagonalize_fock_complex.irp.f
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[ complex*16, eigenvectors_Fock_matrix_mo_complex, (ao_num,mo_num) ]
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similar to real version
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make separate function in utils for lapack calls
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src/scf_utils/diis_complex.irp.f
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[complex*16, FPS_SPF_Matrix_AO_complex, (AO_num, AO_num)]
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[complex*16, FPS_SPF_Matrix_MO, (mo_num, mo_num)]
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linked providers:
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[ double precision, eigenvalues_Fock_matrix_AO_complex, (AO_num) ]
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[ complex*16, eigenvectors_Fock_matrix_AO_complex, (AO_num,AO_num) ]
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TODO: finish implementing (need s_half_inv_complex)
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note: eigvals is same type/size as real version
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src/scf_utils/fock_matrix.irp.f
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added checks to make sure we don't end up in real providers if (is_periodic)
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probably not necessary?
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[ double precision, SCF_energy ]
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modified for periodic
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could also add check to ensure imaginary part is zero?
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src/scf_utils/fock_matrix_complex.irp.f
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[ complex*16, Fock_matrix_mo_complex, (mo_num,mo_num) ]
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[ double precision, Fock_matrix_diag_mo_complex, (mo_num)]
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similar to real versions
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added check to make sure diagonal elements of fock matrix are real
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[ complex*16, Fock_matrix_mo_alpha_complex, (mo_num,mo_num) ]
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[ complex*16, Fock_matrix_mo_beta_complex, (mo_num,mo_num) ]
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[ complex*16, Fock_matrix_ao_complex, (ao_num, ao_num) ]
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src/scf_utils/huckel_complex.irp.f
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similar to real version
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could just put if (is_periodic) branch in real version? (instead of making separate subroutine)
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has soft_touch mo_coef_complex and call to save_mos (see other notes on real/imag parts)
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src/scf_utils/roothaan_hall_scf_complex.irp.f
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subroutine Roothaan_Hall_SCF_complex
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similar to real
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has soft_touch mo_coef_complex and call to save_mos (see other notes on real/imag parts)
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subroutine extrapolate_Fock_matrix_complex
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TODO: check variable types?
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complex scratch is being used in dsysvx, should be real
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src/scf_utils/scf_density_matrix_ao_complex.irp.f
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complex versions of providers
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[complex*16, SCF_density_matrix_ao_alpha_complex, (ao_num,ao_num) ]
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[ complex*16, SCF_density_matrix_ao_beta_complex, (ao_num,ao_num) ]
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[ complex*16, SCF_density_matrix_ao_complex, (ao_num,ao_num) ]
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