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added file to summarize changes for periodic
This commit is contained in:
Kevin Gasperich
parent
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226
src/utils_periodic/qp2-pbc-diff.txt
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226
src/utils_periodic/qp2-pbc-diff.txt
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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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src/ao_one_e_ints/ao_ortho_canonical_complex.irp.f
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no {dump,load}_ao_integrals
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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/ao_one_e_ints/EZFIO.cfg
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[ao_integrals_n_e_imag]
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[ao_integrals_kinetic_imag]
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[ao_integrals_pseudo_imag]
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[ao_integrals_overlap_imag]
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[ao_one_e_integrals_imag]
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src/ao_one_e_ints/ao_one_e_ints.irp.f
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ao_one_e_integrals_imag
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can only be read (not calculated)
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ao_one_e_integrals_complex
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formed from dcmplx(ao_one_e_integrals,ao_one_e_integrals_imag)
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src/ao_one_e_ints/ao_overlap.irp.f
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src/ao_one_e_ints/kin_ao_ints.irp.f
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src/ao_one_e_ints/pot_ao_ints.irp.f
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src/ao_one_e_ints/pot_ao_pseudo_ints.irp.f
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added _imag and _complex versions of all AO 1-e ints
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each complex array is formed by combining real and imag arrays
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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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added S_inv_complex
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(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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just a copy of ao_cart_to_sphe_coef_complex with complex type for easier zgemm
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(with different size if ao_cart_to_sphe_num is less than ao_num)
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depends on ao_cart_to_sphe_coef_complex
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ao_cart_to_sphe_overlap_complex
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similar to real version, but uses ao_overlap_complex instead of ao_overlap
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ao_ortho_canonical_coef_inv_complex
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self-explanatory
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ao_ortho_canonical_coef_complex
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ao_ortho_canonical_num_complex
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similar to real version
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providers are linked, so easier to just make num_complex instead of using original num (even though they will both have the same value)
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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))
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ao_ortho_canonical_overlap_complex
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similar to real version
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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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subroutine two_e_integrals_index_periodic
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same as real version, but return compound (2) indices to avoid recomputing
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ao_integrals_cache_periodic
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similar to real version
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subroutine ao_two_e_integral_periodic_map_idx_sign
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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
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complex*16 function get_ao_two_e_integral_periodic_simple
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args i,j,k,l,map1,map2
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return complex integral composed of correct elements from one of the maps
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complex*16 function get_ao_two_e_integral_periodic
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same behavior as _simple version, but checks cache first
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returns integral from cache if possible, otherwise retrieves from map
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subroutine get_ao_two_e_integrals_periodic
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same functionality as real version
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subroutine insert_into_ao_integrals_map_2
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needed for second map
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get_ao_map_size, clear_ao_map
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no new functions, but now these also handle map2
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not implemented for periodic:
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subroutine get_ao_two_e_integrals_non_zero
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subroutine get_ao_two_e_integrals_non_zero_jl
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subroutine get_ao_two_e_integrals_non_zero_jl_from_list
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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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subroutine compute_ao_two_e_integrals
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[ double precision, ao_two_e_integral_schwartz,(ao_num,ao_num) ]
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subroutine compute_ao_integrals_jl
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(and other integral calculation functions)
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modified for periodic:
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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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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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modified for periodic:
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subroutine initialize_mo_coef_begin_iteration
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added for periodic:
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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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subroutine mix_mo_jk
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src/mo_basis/mos_complex.irp.f
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added for periodic:
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[ double precision, mo_coef_imag, (ao_num,mo_num) ]
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[ complex*16, mo_coef_complex, (ao_num,mo_num) ]
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[ complex*16, mo_coef_in_ao_ortho_basis_complex, (ao_num, mo_num) ]
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[ complex*16, mo_coef_transp_complex, (mo_num,ao_num) ]
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[ complex*16, mo_coef_transp_complex_conjg, (mo_num,ao_num) ]
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maybe not necessary?
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might cause confusion having both of these?
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maybe should add _noconjg to name of _transp so it's clear that it's just the transpose, and not the adjoint
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subroutine ao_to_mo_complex
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subroutine ao_ortho_cano_to_ao_complex
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src/mo_basis/utils.irp.f
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not modified:
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subroutine save_mos_no_occ (should be changed for periodic)
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subroutine save_mos_truncated(n)
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subroutine save_mos
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modified to write mo_coef_imag to disk
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need to make sure this is handled correctly
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either update mo_coef{,_imag} whenever mo_coef_complex changes, or just make sure they're updated before writing to disk
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(or just put real/imag parts of mo_coef_complex into buffer to save and avoid directly working with mo_coef{,_imag})
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src/mo_basis/utils_periodic.irp.f
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complex versions of functions from utils
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mo_as_eigvectors_of_mo_matrix_complex
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mo_as_svd_vectors_of_mo_matrix_complex
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mo_as_svd_vectors_of_mo_matrix_eig_complex
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these three subroutines modify mo_coef_complex, decide whether to update mo_coef{,_imag} here or elsewhere
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mo_coef_new_as_svd_vectors_of_mo_matrix_eig_complex
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src/mo_guess/h_core_guess_routine.irp.f
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subroutine hcore_guess
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modified for periodic, but need to decide how to handle separate parts of mo_coef_complex when updated
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(also has soft_touch mo_coef_complex)
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src/mo_guess/mo_ortho_lowdin_complex.irp.f
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[complex*16, ao_ortho_lowdin_coef_complex, (ao_num,ao_num)]
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[complex*16, ao_ortho_lowdin_overlap_complex, (ao_num,ao_num)]
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src/mo_guess/pot_mo_ortho_canonical_ints.irp.f
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[complex*16, ao_ortho_canonical_nucl_elec_integrals_complex, (mo_num,mo_num)]
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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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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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[mo_integrals_pseudo_imag]
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[mo_integrals_pseudo_imag]
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src/mo_one_e_ints/ao_to_mo_complex.irp.f
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mo_to_ao_complex
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mo_to_ao_no_overlap_complex
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[ complex*16, S_mo_coef_complex, (ao_num, mo_num) ]
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src/mo_one_e_ints/orthonormalize.irp.f
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subroutine orthonormalize_mos
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same issue as above with modification of mo_coef_complex
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src/mo_one_e_ints/mo_one_e_ints.irp.f
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src/mo_one_e_ints/kin_mo_ints.irp.f
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src/mo_one_e_ints/mo_overlap.irp.f
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src/mo_one_e_ints/pot_mo_ints.irp.f
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src/mo_one_e_ints/pot_mo_pseudo_ints.irp.f
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TODO: decide how to handle these providers
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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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typical workflow from pyscf might include reading MO 1,2-e ints, ovlp, mo_coef
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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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