mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 03:53:29 +01:00
added file to summarize changes for periodic
This commit is contained in:
Kevin Gasperich
parent
8bfcfe8f21
commit
afdad3cdf9
226
src/utils_periodic/qp2-pbc-diff.txt
Normal file
226
src/utils_periodic/qp2-pbc-diff.txt
Normal file
@ -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?
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
Loading…
Reference in New Issue
Block a user