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starting mo cholesky ints

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This commit is contained in:
Kevin Gasperich 2022-03-09 13:43:34 -06:00
parent 9d4d03cdc6
commit 1fb24382b5
3 changed files with 24 additions and 0 deletions
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6
src/ao_two_e_ints/EZFIO.cfg
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@ -47,6 +47,12 @@ doc: max number of cholesky vecs
default: =maxval(ao_two_e_ints.chol_num) default: =maxval(ao_two_e_ints.chol_num)
interface: ezfio interface: ezfio
[io_chol_ao_integrals]
type: Disk_access
doc: Read/Write chol |AO| integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None
[chol_ao_integrals_complex] [chol_ao_integrals_complex]
type: double precision type: double precision
doc: Cholesky decomposed integrals over AOs doc: Cholesky decomposed integrals over AOs

12
src/mo_two_e_ints/EZFIO.cfg
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@ -29,3 +29,15 @@ doc: Complex df integrals over MOs
size: (2,mo_basis.mo_num_per_kpt,mo_basis.mo_num_per_kpt,ao_two_e_ints.df_num,nuclei.kpt_pair_num) size: (2,mo_basis.mo_num_per_kpt,mo_basis.mo_num_per_kpt,ao_two_e_ints.df_num,nuclei.kpt_pair_num)
interface: ezfio interface: ezfio
[io_chol_mo_integrals]
type: Disk_access
doc: Read/Write chol |MO| integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None
[chol_mo_integrals_complex]
type: double precision
doc: Cholesky decomposed integrals over MOs
size: (2,mo_basis.mo_num_per_kpt,mo_basis.mo_num_per_kpt,ao_two_e_ints.chol_num_max,nuclei.kpt_num,nuclei.unique_kpt_num)
interface: ezfio

6
src/mo_two_e_ints/mo_bi_integrals.irp.f
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@ -47,6 +47,12 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
!call mo_map_fill_from_df_single !call mo_map_fill_from_df_single
call mo_map_fill_from_df_dot call mo_map_fill_from_df_dot
return return
else if (read_chol_mo_integrals.or.read_chol_ao_integrals) then
PROVIDE chol_mo_integrals_complex
!call mo_map_fill_from_chol
!call mo_map_fill_from_chol_single
call mo_map_fill_from_chol_dot
return
else else
PROVIDE ao_two_e_integrals_in_map PROVIDE ao_two_e_integrals_in_map
endif endif