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updated cd irp

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This commit is contained in:
Kevin Gasperich 2022-06-29 13:19:29 -05:00
parent 469df719e7
commit 272f7fdc30
3 changed files with 16 additions and 9 deletions
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5
src/ao_two_e_ints/EZFIO.cfg
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@ -39,13 +39,12 @@ interface: ezfio
type: integer type: integer
doc: number of cholesky vecs for each kpt doc: number of cholesky vecs for each kpt
size: (nuclei.unique_kpt_num) size: (nuclei.unique_kpt_num)
interface: ezfio interface: ezfio, provider
[chol_num_max] [chol_num_max]
type: integer type: integer
doc: max number of cholesky vecs doc: max number of cholesky vecs
default: =maxval(ao_two_e_ints.chol_num) interface: ezfio, provider
interface: ezfio
[io_chol_ao_integrals] [io_chol_ao_integrals]
type: Disk_access type: Disk_access

14
src/ao_two_e_ints/cd_ao_ints.irp.f
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@ -1,4 +1,12 @@
BEGIN_PROVIDER [complex*16, chol_ao_integrals_complex, (ao_num_per_kpt,ao_num_per_kpt,chol_num_max,kpt_num,chol_unique_kpt_num)] !BEGIN_PROVIDER [ integer, chol_num_max ]
! implicit none
! BEGIN_DOC
! ! Max number of cholesky vectors.
! END_DOC
! chol_num_max = maxval(chol_num)
!END_PROVIDER
BEGIN_PROVIDER [complex*16, chol_ao_integrals_complex, (ao_num_per_kpt,ao_num_per_kpt,chol_num_max,kpt_num,unique_kpt_num)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! CD AO integrals ! CD AO integrals
@ -37,7 +45,7 @@ subroutine ao_map_fill_from_chol
integer :: ki,kk,kj,kl integer :: ki,kk,kj,kl
integer :: ii,ik,ij,il integer :: ii,ik,ij,il
integer :: kikk2,kjkl2,jl2,ik2 integer :: kikk2,kjkl2,jl2,ik2
integer :: i_ao,j_ao,i_cd integer :: i_ao,j_ao,i_cd,kq
complex*16,allocatable :: ints_ik(:,:,:), ints_jl(:,:,:), ints_ikjl(:,:,:,:) complex*16,allocatable :: ints_ik(:,:,:), ints_jl(:,:,:), ints_ikjl(:,:,:,:)
@ -101,7 +109,7 @@ subroutine ao_map_fill_from_chol
!$OMP idx_tmp, tmp_re, tmp_im, integral,sign,use_map1) & !$OMP idx_tmp, tmp_re, tmp_im, integral,sign,use_map1) &
!$OMP DEFAULT(NONE) & !$OMP DEFAULT(NONE) &
!$OMP SHARED(size_buffer, kpt_num, ao_num_per_kpt, ao_num_kpt_2, & !$OMP SHARED(size_buffer, kpt_num, ao_num_per_kpt, ao_num_kpt_2, &
!$OMP chol_num_max, chol_num, chol_unique_kpt_num, kpt_sparse_map, qktok2, minusk, & !$OMP chol_num_max, chol_num, unique_kpt_num, kpt_sparse_map, qktok2, minusk, &
!$OMP kl,kj,kjkl2,ints_jl, & !$OMP kl,kj,kjkl2,ints_jl, &
!$OMP kconserv, chol_ao_integrals_complex, ao_integrals_threshold, ao_integrals_map, ao_integrals_map_2) !$OMP kconserv, chol_ao_integrals_complex, ao_integrals_threshold, ao_integrals_map, ao_integrals_map_2)

6
src/mo_two_e_ints/cd_mo_ints.irp.f
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@ -1,4 +1,4 @@
BEGIN_PROVIDER [complex*16, chol_mo_integrals_complex, (mo_num_per_kpt,mo_num_per_kpt,chol_num_max,kpt_num,chol_unique_kpt_num)] BEGIN_PROVIDER [complex*16, chol_mo_integrals_complex, (mo_num_per_kpt,mo_num_per_kpt,chol_num_max,kpt_num,unique_kpt_num)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! CD MO integrals ! CD MO integrals
@ -10,7 +10,7 @@ BEGIN_PROVIDER [complex*16, chol_mo_integrals_complex, (mo_num_per_kpt,mo_num_pe
print *, 'CD MO integrals read from disk' print *, 'CD MO integrals read from disk'
else else
call chol_mo_from_chol_ao(chol_mo_integrals_complex,chol_ao_integrals_complex,mo_num_per_kpt,ao_num_per_kpt, & call chol_mo_from_chol_ao(chol_mo_integrals_complex,chol_ao_integrals_complex,mo_num_per_kpt,ao_num_per_kpt, &
chol_num_max,kpt_num,chol_unique_kpt_num) chol_num_max,kpt_num,unique_kpt_num)
endif endif
if (write_chol_mo_integrals) then if (write_chol_mo_integrals) then
@ -126,7 +126,7 @@ subroutine mo_map_fill_from_chol_dot
!$OMP n_integrals_2, buffer_i_2, buffer_values_2, & !$OMP n_integrals_2, buffer_i_2, buffer_values_2, &
!$OMP idx_tmp, tmp_re, tmp_im, integral,sign,use_map1) & !$OMP idx_tmp, tmp_re, tmp_im, integral,sign,use_map1) &
!$OMP DEFAULT(NONE) & !$OMP DEFAULT(NONE) &
!$OMP SHARED(size_buffer, kpt_num, chol_num, mo_num_per_kpt, mo_num_kpt_2, & !$OMP SHARED(size_buffer, kpt_num, mo_num_per_kpt, mo_num_kpt_2, &
!$OMP kl,kj,kjkl2,ints_jl, & !$OMP kl,kj,kjkl2,ints_jl, &
!$OMP ki,kk,kikk2,ints_ik, & !$OMP ki,kk,kikk2,ints_ik, &
!$OMP kQ, Q_idx, chol_num, & !$OMP kQ, Q_idx, chol_num, &