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initial implementation of MO map fill from cd

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needs testing (verify indexing/conj.transp.)
This commit is contained in:
Kevin Gasperich 2022-03-09 14:48:09 -06:00
parent 30483cf0fa
commit 11b3dee6d0
1 changed files with 37 additions and 28 deletions
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65
src/mo_two_e_ints/cd_mo_ints.irp.f
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@ -1,7 +1,7 @@
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,chol_unique_kpt_num)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! df MO integrals ! CD MO integrals
END_DOC END_DOC
integer :: i,j,k,l integer :: i,j,k,l
@ -13,9 +13,9 @@ BEGIN_PROVIDER [complex*16, chol_mo_integrals_complex, (mo_num_per_kpt,mo_num_pe
chol_num_max,kpt_num,chol_unique_kpt_num) chol_num_max,kpt_num,chol_unique_kpt_num)
endif endif
if (write_df_mo_integrals) then if (write_chol_mo_integrals) then
call ezfio_set_mo_two_e_ints_df_mo_integrals_complex(df_mo_integrals_complex) call ezfio_set_mo_two_e_ints_chol_mo_integrals_complex(chol_mo_integrals_complex)
print *, 'df MO integrals written to disk' print *, 'CD MO integrals written to disk'
endif endif
END_PROVIDER END_PROVIDER
@ -24,7 +24,7 @@ subroutine mo_map_fill_from_chol_dot
use map_module use map_module
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! TODO: implement this (below is just copied from df as placeholder) ! TODO: verify correct indexing and conj.transp.
! fill mo bielec integral map using 3-index cd integrals ! fill mo bielec integral map using 3-index cd integrals
END_DOC END_DOC
@ -32,7 +32,8 @@ subroutine mo_map_fill_from_chol_dot
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_mo,j_mo,i_df integer :: i_mo,j_mo,i_cd
integer :: kQ, Q_idx
complex*16,allocatable :: ints_ik(:,:,:), ints_jl(:,:,:) complex*16,allocatable :: ints_ik(:,:,:), ints_jl(:,:,:)
@ -56,7 +57,7 @@ subroutine mo_map_fill_from_chol_dot
mo_num_kpt_2 = mo_num_per_kpt * mo_num_per_kpt mo_num_kpt_2 = mo_num_per_kpt * mo_num_per_kpt
size_buffer = min(mo_num_per_kpt*mo_num_per_kpt*mo_num_per_kpt,16000000) size_buffer = min(mo_num_per_kpt*mo_num_per_kpt*mo_num_per_kpt,16000000)
print*, 'Providing the mo_bielec integrals from 3-index df integrals' print*, 'Providing the mo_bielec integrals from 3-index CD integrals'
call write_time(6) call write_time(6)
! call ezfio_set_integrals_bielec_disk_access_mo_integrals('Write') ! call ezfio_set_integrals_bielec_disk_access_mo_integrals('Write')
! TOUCH read_mo_integrals read_ao_integrals write_mo_integrals write_ao_integrals ! TOUCH read_mo_integrals read_ao_integrals write_mo_integrals write_ao_integrals
@ -64,40 +65,47 @@ subroutine mo_map_fill_from_chol_dot
call wall_time(wall_1) call wall_time(wall_1)
call cpu_time(cpu_1) call cpu_time(cpu_1)
allocate( ints_jl(df_num,mo_num_per_kpt,mo_num_per_kpt)) allocate( ints_jl(chol_num_max,mo_num_per_kpt,mo_num_per_kpt))
allocate( ints_ik(df_num,mo_num_per_kpt,mo_num_per_kpt)) allocate( ints_ik(chol_num_max,mo_num_per_kpt,mo_num_per_kpt))
wall_0 = wall_1 wall_0 = wall_1
do kl=1, kpt_num do kQ = 1, kpt_num
do kj=1, kl Q_idx = kpt_sparse_map(kQ)
do kl = 1, kpt_num
kj = qktok2(kQ,kl)
assert(kQ == qktok2(kj,kl))
if (kj>kl) cycle
call idx2_tri_int(kj,kl,kjkl2) call idx2_tri_int(kj,kl,kjkl2)
if (kj < kl) then ints_jl = 0.d0
if (Q_idx > 0) then
do i_mo=1,mo_num_per_kpt do i_mo=1,mo_num_per_kpt
do j_mo=1,mo_num_per_kpt do j_mo=1,mo_num_per_kpt
do i_df=1,df_num do i_cd=1,chol_num(kQ)
ints_jl(i_df,i_mo,j_mo) = dconjg(df_mo_integrals_complex(j_mo,i_mo,i_df,kjkl2)) ints_jl(i_cd,i_mo,j_mo) = chol_mo_integrals_complex(i_mo,j_mo,i_cd,kl,Q_idx)
enddo enddo
enddo enddo
enddo enddo
else else
do i_mo=1,mo_num_per_kpt do i_mo=1,mo_num_per_kpt
do j_mo=1,mo_num_per_kpt do j_mo=1,mo_num_per_kpt
do i_df=1,df_num do i_cd=1,chol_num(kQ)
ints_jl(i_df,i_mo,j_mo) = df_mo_integrals_complex(i_mo,j_mo,i_df,kjkl2) ints_jl(i_cd,i_mo,j_mo) = dconjg(chol_mo_integrals_complex(j_mo,i_mo,i_cd,kj,-Q_idx))
enddo enddo
enddo enddo
enddo enddo
endif endif
do kk=1,kl do kk=1,kl
ki=kconserv(kl,kk,kj) ki = qktok2(minusk(kk),kQ)
assert(ki == kconserv(kl,kk,kj))
if (ki>kl) cycle if (ki>kl) cycle
call idx2_tri_int(ki,kk,kikk2) call idx2_tri_int(ki,kk,kikk2)
if (ki < kk) then ints_ik = 0.d0
if (Q_idx > 0) then
do i_mo=1,mo_num_per_kpt do i_mo=1,mo_num_per_kpt
do j_mo=1,mo_num_per_kpt do j_mo=1,mo_num_per_kpt
do i_df=1,df_num do i_cd=1,chol_num(kQ)
ints_ik(i_df,i_mo,j_mo) = dconjg(df_mo_integrals_complex(j_mo,i_mo,i_df,kikk2)) ints_ik(i_cd,i_mo,j_mo) = chol_mo_integrals_complex(i_mo,j_mo,i_cd,ki,Q_idx)
enddo enddo
enddo enddo
enddo enddo
@ -105,8 +113,8 @@ subroutine mo_map_fill_from_chol_dot
else else
do i_mo=1,mo_num_per_kpt do i_mo=1,mo_num_per_kpt
do j_mo=1,mo_num_per_kpt do j_mo=1,mo_num_per_kpt
do i_df=1,df_num do i_cd=1,chol_num(kQ)
ints_ik(i_df,i_mo,j_mo) = df_mo_integrals_complex(i_mo,j_mo,i_df,kikk2) ints_ik(i_cd,i_mo,j_mo) = dconjg(chol_mo_integrals_complex(j_mo,i_mo,i_cd,kk,-Q_idx))
enddo enddo
enddo enddo
enddo enddo
@ -118,10 +126,11 @@ 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) &
!$OMP SHARED(size_buffer, kpt_num, df_num, mo_num_per_kpt, mo_num_kpt_2, & !$OMP SHARED(size_buffer, kpt_num, chol_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, &
!$OMP kconserv, df_mo_integrals_complex, mo_integrals_threshold, & !$OMP kQ, Q_idx, chol_num, &
!$OMP kconserv, chol_mo_integrals_complex, mo_integrals_threshold, &
!$OMP mo_integrals_map, mo_integrals_map_2) !$OMP mo_integrals_map, mo_integrals_map_2)
allocate( & allocate( &
@ -149,7 +158,7 @@ subroutine mo_map_fill_from_chol_dot
call idx2_tri_int(i,k,ik2) call idx2_tri_int(i,k,ik2)
if (ik2 > jl2) exit if (ik2 > jl2) exit
!integral = zdotc(df_num,ints_jl(1,ij,il),1,ints_ik(1,ii,ik),1) !integral = zdotc(df_num,ints_jl(1,ij,il),1,ints_ik(1,ii,ik),1)
integral = zdotu(df_num,ints_jl(1,ij,il),1,ints_ik(1,ii,ik),1) integral = zdotu(chol_num(kQ),ints_jl(1,ij,il),1,ints_ik(1,ii,ik),1)
! print*,i,k,j,l,real(integral),imag(integral) ! print*,i,k,j,l,real(integral),imag(integral)
if (cdabs(integral) < mo_integrals_threshold) then if (cdabs(integral) < mo_integrals_threshold) then
cycle cycle
@ -209,15 +218,15 @@ subroutine mo_map_fill_from_chol_dot
) )
!$OMP END PARALLEL !$OMP END PARALLEL
enddo !kk enddo !kk
enddo !kj enddo !kl
call wall_time(wall_2) call wall_time(wall_2)
if (wall_2 - wall_0 > 1.d0) then if (wall_2 - wall_0 > 1.d0) then
wall_0 = wall_2 wall_0 = wall_2
print*, 100.*float(kl)/float(kpt_num), '% in ', & print*, 100.*float(kQ)/float(kpt_num), '% in ', &
wall_2-wall_1,'s',map_mb(mo_integrals_map),'+',map_mb(mo_integrals_map_2),'MB' wall_2-wall_1,'s',map_mb(mo_integrals_map),'+',map_mb(mo_integrals_map_2),'MB'
endif endif
enddo !kl enddo !kQ
deallocate( ints_jl,ints_ik ) deallocate( ints_jl,ints_ik )
call map_sort(mo_integrals_map) call map_sort(mo_integrals_map)