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fixed missing level of indirection for kpt nchol

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This commit is contained in:
Kevin Gasperich 2022-10-21 15:46:40 -05:00
parent 54ce1c24f5
commit df0a876e16
2 changed files with 8 additions and 8 deletions
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2
src/ao_two_e_ints/cd_ao_ints.irp.f
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@ -147,7 +147,7 @@ subroutine ao_map_fill_from_chol
enddo enddo
endif endif
call zgemm('N','T', ao_num_kpt_2, ao_num_kpt_2, chol_num(kQ), & call zgemm('N','T', ao_num_kpt_2, ao_num_kpt_2, chol_num(abs(kpt_sparse_map(kQ))), &
(1.d0,0.d0), ints_ik, ao_num_kpt_2, & (1.d0,0.d0), ints_ik, ao_num_kpt_2, &
ints_jl, ao_num_kpt_2, & ints_jl, ao_num_kpt_2, &
(0.d0,0.d0), ints_ikjl, ao_num_kpt_2) (0.d0,0.d0), ints_ikjl, ao_num_kpt_2)

14
src/mo_two_e_ints/cd_mo_ints.irp.f
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@ -80,7 +80,7 @@ subroutine mo_map_fill_from_chol_dot
if (Q_idx > 0) then 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_cd=1,chol_num(kQ) do i_cd=1,chol_num(abs(Q_idx))
!ints_jl(i_cd,i_mo,j_mo) = chol_mo_integrals_complex(i_mo,j_mo,i_cd,kl,Q_idx) !ints_jl(i_cd,i_mo,j_mo) = chol_mo_integrals_complex(i_mo,j_mo,i_cd,kl,Q_idx)
ints_jl(i_cd,i_mo,j_mo) = dconjg(chol_mo_integrals_complex(i_mo,j_mo,i_cd,kl,Q_idx)) ints_jl(i_cd,i_mo,j_mo) = dconjg(chol_mo_integrals_complex(i_mo,j_mo,i_cd,kl,Q_idx))
enddo enddo
@ -89,7 +89,7 @@ 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_cd=1,chol_num(kQ) do i_cd=1,chol_num(abs(Q_idx))
!ints_jl(i_cd,i_mo,j_mo) = dconjg(chol_mo_integrals_complex(j_mo,i_mo,i_cd,kj,-Q_idx)) !ints_jl(i_cd,i_mo,j_mo) = dconjg(chol_mo_integrals_complex(j_mo,i_mo,i_cd,kj,-Q_idx))
ints_jl(i_cd,i_mo,j_mo) = chol_mo_integrals_complex(j_mo,i_mo,i_cd,kj,-Q_idx) ints_jl(i_cd,i_mo,j_mo) = chol_mo_integrals_complex(j_mo,i_mo,i_cd,kj,-Q_idx)
enddo enddo
@ -106,7 +106,7 @@ subroutine mo_map_fill_from_chol_dot
if (Q_idx > 0) then 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_cd=1,chol_num(kQ) do i_cd=1,chol_num(abs(Q_idx))
ints_ik(i_cd,i_mo,j_mo) = chol_mo_integrals_complex(i_mo,j_mo,i_cd,ki,Q_idx) 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
@ -115,7 +115,7 @@ 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_cd=1,chol_num(kQ) do i_cd=1,chol_num(abs(Q_idx))
ints_ik(i_cd,i_mo,j_mo) = dconjg(chol_mo_integrals_complex(j_mo,i_mo,i_cd,kk,-Q_idx)) 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
@ -160,8 +160,8 @@ 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(chol_num(kQ),ints_jl(1,ij,il),1,ints_ik(1,ii,ik),1) !integral = zdotu(chol_num(abs(Q_idx)),ints_jl(1,ij,il),1,ints_ik(1,ii,ik),1)
integral = zdotu(chol_num(kQ),ints_jl(1,il,ij),1,ints_ik(1,ii,ik),1) integral = zdotu(chol_num(abs(Q_idx)),ints_jl(1,il,ij),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
@ -292,7 +292,7 @@ subroutine chol_mo_from_chol_ao(cd_mo,cd_ao,n_mo,n_ao,n_cd,n_k,n_unique_k)
Q_idx = kpt_sparse_map(kQ) Q_idx = kpt_sparse_map(kQ)
if (Q_idx < 0) cycle if (Q_idx < 0) cycle
do mu=1, chol_num(kQ) do mu=1, chol_num(abs(Q_idx))
ints_ik = cd_ao(:,:,mu,ki,Q_idx) ints_ik = cd_ao(:,:,mu,ki,Q_idx)
call zgemm('C','N',n_mo,n_ao,n_ao, & call zgemm('C','N',n_mo,n_ao,n_ao, &
(1.d0,0.d0), coef_i, n_ao, & (1.d0,0.d0), coef_i, n_ao, &