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Code Releases Activity

Removed all vvv in CCSD

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This commit is contained in:
Anthony Scemama 2023-07-11 15:13:01 +02:00
parent d8fa7f03b0
commit 64ee4eab75
3 changed files with 335 additions and 35 deletions
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4
src/ccsd/ccsd_space_orb_sub.irp.f
View File

@ -92,7 +92,7 @@ subroutine run_ccsd_space_orb
call compute_H_vv_chol(nO,nV,tau_x,H_vv)
call compute_H_vo_chol(nO,nV,t1,H_vo)
call compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
call compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
call compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
else
call compute_H_oo(nO,nV,t1,t2,tau,H_oo)
@ -588,8 +588,6 @@ subroutine compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
deallocate(W_vvov,T_vvoo)
! r1(u,beta) = r1(u,beta) - (2d0 * cc_space_v_vooo(a,u,i,j) - cc_space_v_vooo(a,u,j,i)) * tau(i,j,a,beta)
! r1(u,beta) = r1(u,beta) - W(i,j,a,u) * tau(i,j,a,beta)
!do beta = 1, nV

43
src/ccsd/ccsd_space_orb_sub_chol.irp.f
View File

@ -186,14 +186,13 @@ subroutine compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
deallocate(X_ovov)
integer :: iblock, block_size, nVmax
double precision, allocatable :: W_vvov(:,:,:,:), T_vvoo(:,:,:,:)
block_size = 8
allocate(W_vvov(nV,nV,nO,block_size), T_vvoo(nV,nV,nO,nO))
double precision, allocatable :: W_vvov(:,:,:,:), W_vvov_tmp(:,:,:,:), T_vvoo(:,:,:,:)
block_size = 16
allocate(W_vvov(nV,nV,nO,block_size), W_vvov_tmp(nV,nO,nV,block_size), T_vvoo(nV,nV,nO,nO))
!$omp parallel &
!$omp shared(nO,nV,cc_space_v_vvov,W_vvov,T_vvoo,tau) &
!$omp private(b,beta,i,a) &
!$omp default(none)
!$omp private(u,i,b,a) &
!$omp default(shared)
!$omp do
do u = 1, nO
do i = 1, nO
@ -204,26 +203,32 @@ subroutine compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
enddo
enddo
enddo
!$omp end do nowait
!$omp end do
!$omp end parallel
do iblock = 1, nV, block_size
nVmax = min(block_size,nV-iblock+1)
call dgemm('T','N', nV*nO, nV*nVmax, cholesky_ao_num, 1.d0, &
cc_space_v_vo_chol , cholesky_ao_num, &
cc_space_v_vv_chol(1,1,iblock), cholesky_ao_num, &
0.d0, W_vvov_tmp, nV*nO)
!$omp parallel &
!$omp shared(nO,nV,cc_space_v_vvov,W_vvov,T_vvoo,tau,nVmax,iblock) &
!$omp private(b,i,a,beta) &
!$omp default(none)
!$omp do collapse(2)
do beta = iblock, iblock + nVmax - 1
!$omp default(shared)
do beta = 1, nVmax
do i = 1, nO
!$omp do
do b = 1, nV
do a = 1, nV
W_vvov(a,b,i,beta-iblock+1) = 2d0 * cc_space_v_vvov(a,b,i,beta) - cc_space_v_vvov(b,a,i,beta)
W_vvov(a,b,i,beta) = 2d0 * W_vvov_tmp(a,i,b,beta) - W_vvov_tmp(b,i,a,beta)
enddo
enddo
!$omp end do nowait
enddo
enddo
!$omp end do nowait
!$omp barrier
!$omp end parallel
call dgemm('T','N',nO,nVmax,nO*nV*nV, &
@ -234,6 +239,7 @@ subroutine compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
deallocate(W_vvov,T_vvoo)
double precision, allocatable :: W_oovo(:,:,:,:)
allocate(W_oovo(nO,nO,nV,nO))
@ -462,7 +468,7 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
call compute_J1_chol(nO,nV,t1,t2,cc_space_v_ovvo,cc_space_v_ovoo, &
cc_space_v_vvoo,J1)
call compute_K1_chol(nO,nV,t1,t2,cc_space_v_ovoo,cc_space_v_vvoo, &
cc_space_v_ovov,cc_space_v_vvov,K1)
cc_space_v_ovov,K1)
! Residual
!r2 = 0d0
@ -1346,7 +1352,7 @@ end
! K1
subroutine compute_K1_chol(nO,nV,t1,t2,v_ovoo,v_vvoo,v_ovov,v_vvov,K1)
subroutine compute_K1_chol(nO,nV,t1,t2,v_ovoo,v_vvoo,v_ovov,K1)
implicit none
@ -1354,7 +1360,7 @@ subroutine compute_K1_chol(nO,nV,t1,t2,v_ovoo,v_vvoo,v_ovov,v_vvov,K1)
double precision, intent(in) :: t1(nO, nV)
double precision, intent(in) :: t2(nO, nO, nV, nV)
double precision, intent(in) :: v_vvoo(nV,nV,nO,nO), v_ovov(nO,nV,nO,nV)
double precision, intent(in) :: v_vvov(nV,nV,nO,nV), v_ovoo(nO,nV,nO,nO)
double precision, intent(in) :: v_ovoo(nO,nV,nO,nO)
double precision, intent(out) :: K1(nO, nV, nO, nV)
double precision, allocatable :: X(:,:,:,:), Y(:,:,:,:), Z(:,:,:,:)
@ -1412,11 +1418,6 @@ subroutine compute_K1_chol(nO,nV,t1,t2,v_ovoo,v_vvoo,v_ovov,v_vvov,K1)
double precision, allocatable :: K1tmp(:,:,:,:), t1v(:,:,:)
allocate(K1tmp(nO,nO,nV,nV), t1v(cholesky_ao_num,nO,nO))
! call dgemm('N','N',nO,nV*nO*nV,nV, &
! 1d0, t1 , size(t1,1), &
! v_vvov, size(v_vvov,1), &
! 1d0, K1 , size(K1,1))
call dgemm('N','T', cholesky_ao_num*nO, nO, nV, 1.d0, &
cc_space_v_ov_chol, cholesky_ao_num*nO, t1, nO, 0.d0, &
t1v, cholesky_ao_num*nO)

323
src/utils_cc/mo_integrals_cc.irp.f
View File

@ -190,7 +190,40 @@ BEGIN_PROVIDER [double precision, cc_space_v_oooo, (cc_nOa, cc_nOa, cc_nOa, cc_n
implicit none
call gen_v_space(cc_nOa,cc_nOa,cc_nOa,cc_nOa, cc_list_occ,cc_list_occ,cc_list_occ,cc_list_occ, cc_space_v_oooo)
if (do_ao_cholesky) then
integer :: i1, i2, i3, i4
integer :: n1, n2, n3, n4
n1 = size(cc_space_v_oooo,1)
n2 = size(cc_space_v_oooo,2)
n3 = size(cc_space_v_oooo,3)
n4 = size(cc_space_v_oooo,4)
double precision, allocatable :: buffer(:,:,:,:)
allocate(buffer(n1,n3,n2,n4))
call dgemm('T','N', n1*n3, n2*n4, cholesky_ao_num, 1.d0, &
cc_space_v_oo_chol, cholesky_ao_num, &
cc_space_v_oo_chol, cholesky_ao_num, 0.d0, buffer, n1*n3)
!$OMP PARALLEL DO PRIVATE(i1,i2,i3,i4) COLLAPSE(2)
do i4 = 1, n4
do i3 = 1, n3
do i2 = 1, n2
do i1 = 1, n1
cc_space_v_oooo(i1,i2,i3,i4) = buffer(i1,i3,i2,i4)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
deallocate(buffer)
else
call gen_v_space(cc_nOa,cc_nOa,cc_nOa,cc_nOa, cc_list_occ,cc_list_occ,cc_list_occ,cc_list_occ, cc_space_v_oooo)
endif
END_PROVIDER
@ -200,7 +233,40 @@ BEGIN_PROVIDER [double precision, cc_space_v_vooo, (cc_nVa, cc_nOa, cc_nOa, cc_n
implicit none
call gen_v_space(cc_nVa,cc_nOa,cc_nOa,cc_nOa, cc_list_vir,cc_list_occ,cc_list_occ,cc_list_occ, cc_space_v_vooo)
if (do_ao_cholesky) then
integer :: i1, i2, i3, i4
integer :: n1, n2, n3, n4
n1 = size(cc_space_v_vooo,1)
n2 = size(cc_space_v_vooo,2)
n3 = size(cc_space_v_vooo,3)
n4 = size(cc_space_v_vooo,4)
double precision, allocatable :: buffer(:,:,:,:)
allocate(buffer(n1,n3,n2,n4))
call dgemm('T','N', n1*n3, n2*n4, cholesky_ao_num, 1.d0, &
cc_space_v_vo_chol, cholesky_ao_num, &
cc_space_v_oo_chol, cholesky_ao_num, 0.d0, buffer, n1*n3)
!$OMP PARALLEL DO PRIVATE(i1,i2,i3,i4) COLLAPSE(2)
do i4 = 1, n4
do i3 = 1, n3
do i2 = 1, n2
do i1 = 1, n1
cc_space_v_vooo(i1,i2,i3,i4) = buffer(i1,i3,i2,i4)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
deallocate(buffer)
else
call gen_v_space(cc_nVa,cc_nOa,cc_nOa,cc_nOa, cc_list_vir,cc_list_occ,cc_list_occ,cc_list_occ, cc_space_v_vooo)
endif
END_PROVIDER
@ -210,7 +276,32 @@ BEGIN_PROVIDER [double precision, cc_space_v_ovoo, (cc_nOa, cc_nVa, cc_nOa, cc_n
implicit none
call gen_v_space(cc_nOa,cc_nVa,cc_nOa,cc_nOa, cc_list_occ,cc_list_vir,cc_list_occ,cc_list_occ, cc_space_v_ovoo)
if (do_ao_cholesky) then
integer :: i1, i2, i3, i4
integer :: n1, n2, n3, n4
n1 = size(cc_space_v_ovoo,1)
n2 = size(cc_space_v_ovoo,2)
n3 = size(cc_space_v_ovoo,3)
n4 = size(cc_space_v_ovoo,4)
!$OMP PARALLEL DO PRIVATE(i1,i2,i3,i4) COLLAPSE(2)
do i4 = 1, n4
do i3 = 1, n3
do i2 = 1, n2
do i1 = 1, n1
cc_space_v_ovoo(i1,i2,i3,i4) = cc_space_v_vooo(i2,i1,i4,i3)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
else
call gen_v_space(cc_nOa,cc_nVa,cc_nOa,cc_nOa, cc_list_occ,cc_list_vir,cc_list_occ,cc_list_occ, cc_space_v_ovoo)
endif
END_PROVIDER
@ -220,7 +311,31 @@ BEGIN_PROVIDER [double precision, cc_space_v_oovo, (cc_nOa, cc_nOa, cc_nVa, cc_n
implicit none
call gen_v_space(cc_nOa,cc_nOa,cc_nVa,cc_nOa, cc_list_occ,cc_list_occ,cc_list_vir,cc_list_occ, cc_space_v_oovo)
if (do_ao_cholesky) then
integer :: i1, i2, i3, i4
integer :: n1, n2, n3, n4
n1 = size(cc_space_v_oovo,1)
n2 = size(cc_space_v_oovo,2)
n3 = size(cc_space_v_oovo,3)
n4 = size(cc_space_v_oovo,4)
!$OMP PARALLEL DO PRIVATE(i1,i2,i3,i4) COLLAPSE(2)
do i4 = 1, n4
do i3 = 1, n3
do i2 = 1, n2
do i1 = 1, n1
cc_space_v_oovo(i1,i2,i3,i4) = cc_space_v_vooo(i3,i2,i1,i4)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
else
call gen_v_space(cc_nOa,cc_nOa,cc_nVa,cc_nOa, cc_list_occ,cc_list_occ,cc_list_vir,cc_list_occ, cc_space_v_oovo)
endif
END_PROVIDER
@ -230,7 +345,31 @@ BEGIN_PROVIDER [double precision, cc_space_v_ooov, (cc_nOa, cc_nOa, cc_nOa, cc_n
implicit none
call gen_v_space(cc_nOa,cc_nOa,cc_nOa,cc_nVa, cc_list_occ,cc_list_occ,cc_list_occ,cc_list_vir, cc_space_v_ooov)
if (do_ao_cholesky) then
integer :: i1, i2, i3, i4
integer :: n1, n2, n3, n4
n1 = size(cc_space_v_oovo,1)
n2 = size(cc_space_v_oovo,2)
n3 = size(cc_space_v_oovo,3)
n4 = size(cc_space_v_oovo,4)
!$OMP PARALLEL DO PRIVATE(i1,i2,i3,i4) COLLAPSE(2)
do i4 = 1, n4
do i3 = 1, n3
do i2 = 1, n2
do i1 = 1, n1
cc_space_v_ooov(i1,i2,i3,i4) = cc_space_v_ovoo(i1,i4,i3,i2)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
else
call gen_v_space(cc_nOa,cc_nOa,cc_nOa,cc_nVa, cc_list_occ,cc_list_occ,cc_list_occ,cc_list_vir, cc_space_v_ooov)
endif
END_PROVIDER
@ -240,7 +379,40 @@ BEGIN_PROVIDER [double precision, cc_space_v_vvoo, (cc_nVa, cc_nVa, cc_nOa, cc_n
implicit none
call gen_v_space(cc_nVa,cc_nVa,cc_nOa,cc_nOa, cc_list_vir,cc_list_vir,cc_list_occ,cc_list_occ, cc_space_v_vvoo)
if (do_ao_cholesky) then
integer :: i1, i2, i3, i4
integer :: n1, n2, n3, n4
n1 = size(cc_space_v_vvoo,1)
n2 = size(cc_space_v_vvoo,2)
n3 = size(cc_space_v_vvoo,3)
n4 = size(cc_space_v_vvoo,4)
double precision, allocatable :: buffer(:,:,:,:)
allocate(buffer(n1,n3,n2,n4))
call dgemm('T','N', n1*n3, n2*n4, cholesky_ao_num, 1.d0, &
cc_space_v_vo_chol, cholesky_ao_num, &
cc_space_v_vo_chol, cholesky_ao_num, 0.d0, buffer, n1*n3)
!$OMP PARALLEL DO PRIVATE(i1,i2,i3,i4) COLLAPSE(2)
do i4 = 1, n4
do i3 = 1, n3
do i2 = 1, n2
do i1 = 1, n1
cc_space_v_vvoo(i1,i2,i3,i4) = buffer(i1,i3,i2,i4)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
deallocate(buffer)
else
call gen_v_space(cc_nVa,cc_nVa,cc_nOa,cc_nOa, cc_list_vir,cc_list_vir,cc_list_occ,cc_list_occ, cc_space_v_vvoo)
endif
END_PROVIDER
@ -250,7 +422,40 @@ BEGIN_PROVIDER [double precision, cc_space_v_vovo, (cc_nVa, cc_nOa, cc_nVa, cc_n
implicit none
call gen_v_space(cc_nVa,cc_nOa,cc_nVa,cc_nOa, cc_list_vir,cc_list_occ,cc_list_vir,cc_list_occ, cc_space_v_vovo)
if (do_ao_cholesky) then
integer :: i1, i2, i3, i4
integer :: n1, n2, n3, n4
n1 = size(cc_space_v_vovo,1)
n2 = size(cc_space_v_vovo,2)
n3 = size(cc_space_v_vovo,3)
n4 = size(cc_space_v_vovo,4)
double precision, allocatable :: buffer(:,:,:,:)
allocate(buffer(n1,n3,n2,n4))
call dgemm('T','N', n1*n3, n2*n4, cholesky_ao_num, 1.d0, &
cc_space_v_vv_chol, cholesky_ao_num, &
cc_space_v_oo_chol, cholesky_ao_num, 0.d0, buffer, n1*n3)
!$OMP PARALLEL DO PRIVATE(i1,i2,i3,i4) COLLAPSE(2)
do i4 = 1, n4
do i3 = 1, n3
do i2 = 1, n2
do i1 = 1, n1
cc_space_v_vovo(i1,i2,i3,i4) = buffer(i1,i3,i2,i4)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
deallocate(buffer)
else
call gen_v_space(cc_nVa,cc_nOa,cc_nVa,cc_nOa, cc_list_vir,cc_list_occ,cc_list_vir,cc_list_occ, cc_space_v_vovo)
endif
END_PROVIDER
@ -260,7 +465,31 @@ BEGIN_PROVIDER [double precision, cc_space_v_voov, (cc_nVa, cc_nOa, cc_nOa, cc_n
implicit none
call gen_v_space(cc_nVa,cc_nOa,cc_nOa,cc_nVa, cc_list_vir,cc_list_occ,cc_list_occ,cc_list_vir, cc_space_v_voov)
if (do_ao_cholesky) then
integer :: i1, i2, i3, i4
integer :: n1, n2, n3, n4
n1 = size(cc_space_v_voov,1)
n2 = size(cc_space_v_voov,2)
n3 = size(cc_space_v_voov,3)
n4 = size(cc_space_v_voov,4)
!$OMP PARALLEL DO PRIVATE(i1,i2,i3,i4) COLLAPSE(2)
do i4 = 1, n4
do i3 = 1, n3
do i2 = 1, n2
do i1 = 1, n1
cc_space_v_voov(i1,i2,i3,i4) = cc_space_v_vvoo(i1,i4,i3,i2)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
else
call gen_v_space(cc_nVa,cc_nOa,cc_nOa,cc_nVa, cc_list_vir,cc_list_occ,cc_list_occ,cc_list_vir, cc_space_v_voov)
endif
END_PROVIDER
@ -270,7 +499,31 @@ BEGIN_PROVIDER [double precision, cc_space_v_ovvo, (cc_nOa, cc_nVa, cc_nVa, cc_n
implicit none
call gen_v_space(cc_nOa,cc_nVa,cc_nVa,cc_nOa, cc_list_occ,cc_list_vir,cc_list_vir,cc_list_occ, cc_space_v_ovvo)
if (do_ao_cholesky) then
integer :: i1, i2, i3, i4
integer :: n1, n2, n3, n4
n1 = size(cc_space_v_ovvo,1)
n2 = size(cc_space_v_ovvo,2)
n3 = size(cc_space_v_ovvo,3)
n4 = size(cc_space_v_ovvo,4)
!$OMP PARALLEL DO PRIVATE(i1,i2,i3,i4) COLLAPSE(2)
do i4 = 1, n4
do i3 = 1, n3
do i2 = 1, n2
do i1 = 1, n1
cc_space_v_ovvo(i1,i2,i3,i4) = cc_space_v_vvoo(i3,i2,i1,i4)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
else
call gen_v_space(cc_nOa,cc_nVa,cc_nVa,cc_nOa, cc_list_occ,cc_list_vir,cc_list_vir,cc_list_occ, cc_space_v_ovvo)
endif
END_PROVIDER
@ -280,7 +533,31 @@ BEGIN_PROVIDER [double precision, cc_space_v_ovov, (cc_nOa, cc_nVa, cc_nOa, cc_n
implicit none
call gen_v_space(cc_nOa,cc_nVa,cc_nOa,cc_nVa, cc_list_occ,cc_list_vir,cc_list_occ,cc_list_vir, cc_space_v_ovov)
if (do_ao_cholesky) then
integer :: i1, i2, i3, i4
integer :: n1, n2, n3, n4
n1 = size(cc_space_v_ovov,1)
n2 = size(cc_space_v_ovov,2)
n3 = size(cc_space_v_ovov,3)
n4 = size(cc_space_v_ovov,4)
!$OMP PARALLEL DO PRIVATE(i1,i2,i3,i4) COLLAPSE(2)
do i4 = 1, n4
do i3 = 1, n3
do i2 = 1, n2
do i1 = 1, n1
cc_space_v_ovov(i1,i2,i3,i4) = cc_space_v_vovo(i2,i1,i4,i3)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
else
call gen_v_space(cc_nOa,cc_nVa,cc_nOa,cc_nVa, cc_list_occ,cc_list_vir,cc_list_occ,cc_list_vir, cc_space_v_ovov)
endif
END_PROVIDER
@ -290,7 +567,31 @@ BEGIN_PROVIDER [double precision, cc_space_v_oovv, (cc_nOa, cc_nOa, cc_nVa, cc_n
implicit none
call gen_v_space(cc_nOa,cc_nOa,cc_nVa,cc_nVa, cc_list_occ,cc_list_occ,cc_list_vir,cc_list_vir, cc_space_v_oovv)
if (do_ao_cholesky) then
integer :: i1, i2, i3, i4
integer :: n1, n2, n3, n4
n1 = size(cc_space_v_oovv,1)
n2 = size(cc_space_v_oovv,2)
n3 = size(cc_space_v_oovv,3)
n4 = size(cc_space_v_oovv,4)
!$OMP PARALLEL DO PRIVATE(i1,i2,i3,i4) COLLAPSE(2)
do i4 = 1, n4
do i3 = 1, n3
do i2 = 1, n2
do i1 = 1, n1
cc_space_v_oovv(i1,i2,i3,i4) = cc_space_v_vvoo(i3,i4,i1,i2)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
else
call gen_v_space(cc_nOa,cc_nOa,cc_nVa,cc_nVa, cc_list_occ,cc_list_occ,cc_list_vir,cc_list_vir, cc_space_v_oovv)
endif
END_PROVIDER