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Working on r2

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This commit is contained in:
Anthony Scemama 2024-07-04 14:52:09 +02:00
parent a788426aa5
commit 5b1e5f84e6
2 changed files with 220 additions and 266 deletions
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17
src/ccsd/ccsd_space_orb_sub.irp.f
View File

@ -22,7 +22,7 @@ subroutine run_ccsd_space_orb
type(gpu_double4) :: d_cc_space_v_oovv, d_cc_space_v_voov, d_cc_space_v_ovov
type(gpu_double4) :: d_cc_space_v_oovo, d_cc_space_v_vooo, d_cc_space_v_oooo
type(gpu_double4) :: d_cc_space_v_vvoo
type(gpu_double4) :: d_cc_space_v_vvoo, d_cc_space_v_ovvo, d_cc_space_v_ovoo
double precision, allocatable :: all_err(:,:), all_t(:,:)
integer, allocatable :: list_occ(:), list_vir(:)
@ -98,17 +98,21 @@ subroutine run_ccsd_space_orb
call gpu_allocate(d_cc_space_v_voov, nV, nO, nO, nV)
call gpu_allocate(d_cc_space_v_ovov, nO, nV, nO, nV)
call gpu_allocate(d_cc_space_v_oovo, nO, nO, nV, nO)
call gpu_allocate(d_cc_space_v_ovvo, nO, nV, nV, nO)
call gpu_allocate(d_cc_space_v_vooo, nV, nO, nO, nO)
call gpu_allocate(d_cc_space_v_oooo, nO, nO, nO, nO)
call gpu_allocate(d_cc_space_v_vvoo, nV, nV, nO, nO)
call gpu_allocate(d_cc_space_v_ovoo, nO, nV, nO, nO)
call gpu_upload(cc_space_v_oovv, d_cc_space_v_oovv)
call gpu_upload(cc_space_v_voov, d_cc_space_v_voov)
call gpu_upload(cc_space_v_ovov, d_cc_space_v_ovov)
call gpu_upload(cc_space_v_oovo, d_cc_space_v_oovo)
call gpu_upload(cc_space_v_ovvo, d_cc_space_v_ovvo)
call gpu_upload(cc_space_v_vooo, d_cc_space_v_vooo)
call gpu_upload(cc_space_v_oooo, d_cc_space_v_oooo)
call gpu_upload(cc_space_v_vvoo, d_cc_space_v_vvoo)
call gpu_upload(cc_space_v_ovoo, d_cc_space_v_ovoo)
! FREE cc_space_v_voov
! FREE cc_space_v_ovov
@ -117,6 +121,8 @@ subroutine run_ccsd_space_orb
! FREE cc_space_v_vooo
! FREE cc_space_v_oooo
! FREE cc_space_v_vvoo
! FREE cc_space_v_ovvo
! FREE cc_space_v_ovoo
call gpu_allocate(t2, nO,nO,nV,nV)
call gpu_allocate(r2, nO,nO,nV,nV)
@ -207,8 +213,8 @@ subroutine run_ccsd_space_orb
call compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1,d_cc_space_f_ov,d_cc_space_f_vo, &
d_cc_space_v_voov, d_cc_space_v_ovov, d_cc_space_v_oovo, d_cc_space_v_vo_chol, d_cc_space_v_vv_chol)
call compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv, &
d_cc_space_v_oovv, d_cc_space_v_vooo, d_cc_space_v_oooo, &
d_cc_space_v_vvoo, d_cc_space_v_ov_chol, d_cc_space_v_vo_chol, d_cc_space_v_vv_chol, &
d_cc_space_v_oovv, d_cc_space_v_vooo, d_cc_space_v_oooo, d_cc_space_v_oovo, d_cc_space_v_ovvo, d_cc_space_v_ovoo, &
d_cc_space_v_ovov, d_cc_space_v_vvoo, d_cc_space_v_oo_chol, d_cc_space_v_ov_chol, d_cc_space_v_vo_chol, d_cc_space_v_vv_chol, &
r2, max_r2)
else
call compute_H_oo(nO,nV,t1%f,t2%f,tau%f,H_oo%f)
@ -320,6 +326,11 @@ subroutine run_ccsd_space_orb
call gpu_deallocate(d_cc_space_v_voov)
call gpu_deallocate(d_cc_space_v_ovov)
call gpu_deallocate(d_cc_space_v_oovo)
call gpu_deallocate(d_cc_space_v_ovvo)
call gpu_deallocate(d_cc_space_v_vooo)
call gpu_deallocate(d_cc_space_v_oooo)
call gpu_deallocate(d_cc_space_v_vvoo)
call gpu_deallocate(d_cc_space_v_ovoo)
call gpu_deallocate(d_cc_space_f_oo)
call gpu_deallocate(d_cc_space_f_vo)

469
src/ccsd/ccsd_space_orb_sub_chol.irp.f
View File

@ -392,8 +392,8 @@ end
! R2
subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv, &
d_cc_space_v_oovv, d_cc_space_v_vooo, d_cc_space_v_oooo, &
d_cc_space_v_vvoo, d_cc_space_v_ov_chol, d_cc_space_v_vo_chol, d_cc_space_v_vv_chol, &
d_cc_space_v_oovv, d_cc_space_v_vooo, d_cc_space_v_oooo, d_cc_space_v_oovo, d_cc_space_v_ovvo, d_cc_space_v_ovoo, &
d_cc_space_v_ovov, d_cc_space_v_vvoo, d_cc_space_v_oo_chol, d_cc_space_v_ov_chol, d_cc_space_v_vo_chol, d_cc_space_v_vv_chol, &
r2,max_r2)
use gpu
implicit none
@ -403,9 +403,11 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv, &
type(gpu_double2), intent(in) :: t1, H_oo, H_vv
type(gpu_double4), intent(in) :: t2, tau, d_cc_space_v_oovv
type(gpu_double4), intent(in) :: d_cc_space_v_vooo, d_cc_space_v_oooo
type(gpu_double4), intent(in) :: d_cc_space_v_vvoo
type(gpu_double3), intent(in) :: d_cc_space_v_ov_chol, d_cc_space_v_vv_chol
type(gpu_double3), intent(in) :: d_cc_space_v_vo_chol
type(gpu_double4), intent(in) :: d_cc_space_v_vvoo, d_cc_space_v_oovo
type(gpu_double4), intent(in) :: d_cc_space_v_ovvo, d_cc_space_v_ovoo
type(gpu_double4), intent(in) :: d_cc_space_v_ovov
type(gpu_double3), intent(in) :: d_cc_space_v_oo_chol, d_cc_space_v_ov_chol
type(gpu_double3), intent(in) :: d_cc_space_v_vo_chol, d_cc_space_v_vv_chol
! out
double precision, intent(out) :: max_r2
@ -499,9 +501,11 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv, &
call gpu_allocate(X_oovv,nO,nO,nV,nV)
call gpu_copy(t2,X_oovv)
type(gpu_double2) :: g_vir
type(gpu_double2) :: g_occ, g_vir
call gpu_allocate(g_vir,nV,nV)
call gpu_allocate(g_occ,nO,nO)
call compute_g_vir_chol(nO,nV,t1%f,t2%f,H_vv%f,g_vir%f)
call compute_g_occ_chol(nO,nV,t1%f,t2%f,H_oo%f,g_occ%f)
type(gpu_double4) :: Y_oovv
call gpu_allocate(Y_oovv,nO,nO,nV,nV)
@ -511,7 +515,41 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv, &
g_vir%f(1,1), size(g_vir%f,1), &
0d0, Y_oovv%f(1,1,1,1), size(Y_oovv%f,1) * size(Y_oovv%f,2) * size(Y_oovv%f,3))
call gpu_dgemm(blas_handle, 'N','N',nO,nO*nV*nV,nO, &
-1d0, g_occ%f(1,1), size(g_occ%f,1), &
t2%f(1,1,1,1) , size(t2%f,1), &
1d0, Y_oovv%f(1,1,1,1), size(Y_oovv%f,1))
call gpu_dgemm(blas_handle, 'N','N',nO*nO*nV,nV,nO, &
-1d0, d_cc_space_v_oovo%f(1,1,1,1), size(cc_space_v_oovo,1) * size(cc_space_v_oovo,2) * size(cc_space_v_oovo,3), &
t1%f(1,1) , size(t1%f,1), &
1d0, Y_oovv%f(1,1,1,1), size(Y_oovv%f,1) * size(Y_oovv%f,2) * size(Y_oovv%f,3))
call gpu_synchronize()
call gpu_deallocate(X_oovv)
call gpu_deallocate(g_vir)
call gpu_deallocate(g_occ)
type(gpu_double4) :: X_vovo, Y_oovo
call gpu_allocate(X_vovo,nV,nO,nV,nO)
! !$omp parallel &
! !$omp shared(nO,nV,r2,Y_oovv) &
! !$omp private(u,v,gam,beta) &
! !$omp default(none)
! !$omp do
! do gam = 1, nV
! do beta = 1, nV
! do v = 1, nO
! do u = 1, nO
! r2%f(u,v,beta,gam) = r2%f(u,v,beta,gam) + Y_oovv%f(u,v,beta,gam) + Y_oovv%f(v,u,gam,beta)
! enddo
! enddo
! enddo
! enddo
! !$omp end do
! !$omp end parallel
do a=1,nV
call gpu_stream_create(stream(a))
@ -527,52 +565,24 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv, &
enddo
enddo
call gpu_deallocate(g_vir)
call gpu_set_stream(blas_handle, gpu_default_stream)
do i = 1, nO
do gam = 1, nV
call gpu_set_stream(blas_handle, stream(gam))
call gpu_dgeam(blas_handle, 'T', 'N', nV, nO, 1.d0, d_cc_space_v_ovvo%f(1,1,gam,i), &
nO, 0.d0, X_vovo%f(1,1,gam,i), nV, X_vovo%f(1,1,gam,i), nV)
enddo
enddo
do a=1,nV
call gpu_stream_destroy(stream(a))
enddo
call gpu_set_stream(blas_handle, gpu_default_stream)
call gpu_deallocate(Y_oovv)
type(gpu_double2) :: g_occ
call gpu_allocate(g_occ,nO,nO)
call compute_g_occ_chol(nO,nV,t1%f,t2%f,H_oo%f,g_occ%f)
call gpu_dgemm(blas_handle, 'N','N',nO,nO*nV*nV,nO, &
1d0, g_occ%f(1,1), size(g_occ%f,1), &
t2%f(1,1,1,1) , size(t2%f,1), &
0d0, X_oovv%f(1,1,1,1), size(X_oovv%f,1))
call gpu_synchronize()
!$omp parallel &
!$omp shared(nO,nV,r2,X_oovv) &
!$omp private(u,v,gam,beta) &
!$omp default(none)
!$omp do
do gam = 1, nV
do beta = 1, nV
do v = 1, nO
do u = 1, nO
r2%f(u,v,beta,gam) = r2%f(u,v,beta,gam) - X_oovv%f(u,v,beta,gam) - X_oovv%f(v,u,gam,beta)
enddo
enddo
enddo
enddo
!$omp end do
!$omp end parallel
call gpu_deallocate(g_occ)
call gpu_deallocate(X_oovv)
type(gpu_double4) :: X_vovv
call gpu_allocate(X_vovv,nV,nO,nV,block_size)
call gpu_allocate(Y_oovv,nO,nO,nV,nV)
call gpu_allocate(Y_oovo,nO,nO,nV,nO)
do iblock = 1, nV, block_size
do gam = iblock, min(nV, iblock+block_size-1)
@ -590,241 +600,176 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv, &
call gpu_synchronize()
call gpu_set_stream(blas_handle, gpu_default_stream)
call dgemm('N','N',nO,nO*nV*min(block_size, nV-iblock+1),nV, &
1d0, t1%f , size(t1%f,1), &
X_vovv%f, size(X_vovv%f,1), &
call gpu_dgemm(blas_handle, 'N','N', nO, &
nO*nV*min(block_size, nV-iblock+1),nV, &
1.d0, t1%f(1,1) , size(t1%f,1), &
X_vovv%f(1,1,1,1), size(X_vovv%f,1), &
0d0, Y_oovv%f(1,1,1,iblock), size(Y_oovv%f,1))
enddo
call gpu_dgemm(blas_handle, 'N','N',nO,nO*nV*nO,nV, &
1d0, t1%f(1,1), size(t1%f,1), &
X_vovo%f(1,1,1,1), size(X_vovo%f,1), &
0d0, Y_oovo%f(1,1,1,1), size(Y_oovo%f,1))
call gpu_dgemm(blas_handle, 'N','N',nO*nO*nV, nV, nO, &
-1d0, Y_oovo%f(1,1,1,1), size(Y_oovo%f,1) * size(Y_oovo%f,2) * size(Y_oovo%f,3), &
t1%f(1,1) , size(t1%f,1), &
1d0, Y_oovv%f(1,1,1,1), size(Y_oovv%f,1) * size(Y_oovv%f,2) * size(Y_oovv%f,3))
call gpu_synchronize()
call gpu_deallocate(X_vovv)
call gpu_deallocate(X_vovo)
call gpu_deallocate(Y_oovo)
! !$omp parallel &
! !$omp shared(nO,nV,r2,Y_oovv) &
! !$omp private(u,v,gam,beta) &
! !$omp default(none)
! !$omp do
! do gam = 1, nV
! do beta = 1, nV
! do v = 1, nO
! do u = 1, nO
! r2%f(u,v,beta,gam) = r2%f(u,v,beta,gam) + Y_oovv%f(u,v,gam,beta) + Y_oovv%f(v,u,beta,gam)
! enddo
! enddo
! enddo
! enddo
! !$omp end do
! !$omp end parallel
do a=1,nV
call gpu_stream_create(stream(a))
enddo
!$omp parallel &
!$omp shared(nO,nV,r2,Y_oovv) &
!$omp private(u,v,gam,beta) &
!$omp default(none)
!$omp do
do gam = 1, nV
do beta = 1, nV
do v = 1, nO
do u = 1, nO
r2%f(u,v,beta,gam) = r2%f(u,v,beta,gam) + Y_oovv%f(v,u,beta,gam) + Y_oovv%f(u,v,gam,beta)
enddo
enddo
call gpu_set_stream(blas_handle, stream(beta))
call gpu_dgeam(blas_handle, 'T', 'N', nO, nO, 1.d0, Y_oovv%f(1,1,beta,gam), &
nO, 1.d0, r2%f(1,1,beta,gam), nO, r2%f(1,1,beta,gam), nO)
call gpu_dgeam(blas_handle, 'N', 'N', nO, nO, 1.d0, r2%f(1,1,beta,gam), &
nO, 1.d0, Y_oovv%f(1,1,gam,beta), nO, r2%f(1,1,beta,gam), nO)
enddo
enddo
!$omp end do
!$omp end parallel
call gpu_set_stream(blas_handle, gpu_default_stream)
do a=1,nV
call gpu_stream_destroy(stream(a))
enddo
call gpu_synchronize()
call gpu_deallocate(Y_oovv)
double precision, allocatable :: X_ovvo(:,:,:,:)
double precision, allocatable :: tcc(:,:,:), tcc2(:,:,:)
allocate(tcc2(cholesky_mo_num,nV,nO), X_ovvo(nO,nV,nV,nO))
allocate(tcc(cholesky_mo_num,nO,nV))
type(gpu_double4) :: X_ovvo
type(gpu_double3) :: tcc, tcc2
call gpu_allocate(tcc2,cholesky_mo_num,nV,nO)
call gpu_allocate(X_ovvo,nO,nV,nV,nO)
call gpu_allocate(tcc,cholesky_mo_num,nO,nV)
call dgemm('N','T', cholesky_mo_num*nV, nO, nV, 1.d0, &
d_cc_space_v_vv_chol%f, cholesky_mo_num*nV, t1%f, nO, &
0.d0, tcc2, cholesky_mo_num*nV)
call gpu_dgemm(blas_handle, 'N','T', cholesky_mo_num*nV, nO, nV, 1.d0, &
d_cc_space_v_vv_chol%f(1,1,1), cholesky_mo_num*nV, t1%f(1,1), nO, &
0.d0, tcc2%f(1,1,1), cholesky_mo_num*nV)
call dgemm('N','N', cholesky_mo_num*nO, nV, nO, 1.d0, &
cc_space_v_oo_chol, cholesky_mo_num*nO, t1%f, nO, &
0.d0, tcc, cholesky_mo_num*nO)
call gpu_dgemm(blas_handle, 'N','N', cholesky_mo_num*nO, nV, nO, 1.d0, &
d_cc_space_v_oo_chol%f(1,1,1), cholesky_mo_num*nO, t1%f(1,1), nO, &
0.d0, tcc%f(1,1,1), cholesky_mo_num*nO)
call dgemm('T','N', nO*nV, nV*nO, cholesky_mo_num, 1.d0, &
tcc, cholesky_mo_num, tcc2, cholesky_mo_num, 0.d0, &
X_ovvo, nO*nV)
call gpu_dgemm(blas_handle, 'T','N', nO*nV, nV*nO, cholesky_mo_num, 1.d0, &
tcc%f(1,1,1), cholesky_mo_num, tcc2%f(1,1,1), cholesky_mo_num, 0.d0, &
X_ovvo%f(1,1,1,1), nO*nV)
deallocate(tcc, tcc2)
call gpu_synchronize()
do a=1,nV
call gpu_stream_create(stream(a))
enddo
!$omp parallel &
!$omp shared(nO,nV,r2,X_ovvo) &
!$omp private(u,v,gam,beta) &
!$omp default(none)
!$omp do
do gam = 1, nV
do beta = 1, nV
do v = 1, nO
do u = 1, nO
r2%f(u,v,beta,gam) = r2%f(u,v,beta,gam) - X_ovvo(u,beta,gam,v)
enddo
enddo
call gpu_set_stream(blas_handle, stream(beta))
call gpu_dgeam(blas_handle, 'N', 'N', nO, nO, -1.d0, X_ovvo%f(1,beta,gam,1), &
nO*nV*nV, 1.d0, r2%f(1,1,beta,gam), nO, r2%f(1,1,beta,gam), nO)
call gpu_dgeam(blas_handle, 'T', 'N', nO, nO, -1.d0, X_ovvo%f(1,gam,beta,1), &
nO*nV*nV, 1.d0, r2%f(1,1,beta,gam), nO, r2%f(1,1,beta,gam), nO)
enddo
enddo
!$omp end do
!$omp do
do beta = 1, nV
do gam = 1, nV
do v = 1, nO
do u = 1, nO
r2%f(v,u,gam,beta) = r2%f(v,u,gam,beta) - X_ovvo(u,beta,gam,v)
enddo
enddo
enddo
enddo
!$omp end do
!$omp end parallel
deallocate(X_ovvo)
call gpu_set_stream(blas_handle, gpu_default_stream)
do a=1,nV
call gpu_stream_destroy(stream(a))
enddo
call gpu_synchronize()
call gpu_deallocate(tcc)
call gpu_deallocate(tcc2)
call gpu_deallocate(X_ovvo)
!-----
call gpu_allocate(X_oovv,nO,nO,nV,nV)
type(gpu_double4) :: J1, K1
type(gpu_double4) :: Y_voov, Z_ovov
call dgemm('N','N',nO*nO*nV,nV,nO, &
1d0, cc_space_v_oovo, size(cc_space_v_oovo,1) * size(cc_space_v_oovo,2) * size(cc_space_v_oovo,3), &
t1%f , size(t1%f,1), &
0d0, X_oovv%f, size(X_oovv%f,1) * size(X_oovv%f,2) * size(X_oovv%f,3))
call gpu_allocate(J1,nO,nV,nV,nO)
call compute_J1_chol(nO,nV,t1%f,t2%f,d_cc_space_v_ovvo%f,d_cc_space_v_ovoo%f, &
d_cc_space_v_vvoo%f,J1%f)
!$omp parallel &
!$omp shared(nO,nV,r2,X_oovv) &
!$omp private(u,v,gam,beta) &
!$omp default(none)
!$omp do
do gam = 1, nV
do beta = 1, nV
do v = 1, nO
do u = 1, nO
r2%f(u,v,beta,gam) = r2%f(u,v,beta,gam) - X_oovv%f(u,v,beta,gam) - X_oovv%f(v,u,gam,beta)
enddo
enddo
call gpu_allocate(K1,nO,nV,nO,nV)
call compute_K1_chol(nO,nV,t1%f,t2%f,d_cc_space_v_ovoo%f,d_cc_space_v_vvoo%f, &
d_cc_space_v_ovov%f,K1%f)
call gpu_allocate(X_ovvo,nO,nV,nV,nO)
call gpu_allocate(Y_voov,nV,nO,nO,nV)
do a=1,nV
call gpu_stream_create(stream(a))
enddo
do i=1, nO
do a=1, nV
call gpu_set_stream(blas_handle, stream(a))
call gpu_dgeam(blas_handle, 'N', 'N', nO, nV, 1.d0, J1%f(1,a,1,i), &
nO*nV, -0.5d0, K1%f(1,a,i,1), nO*nV*nO, X_ovvo%f(1,1,a,i), nO)
enddo
enddo
!$omp end do
!$omp end parallel
call gpu_deallocate(X_oovv)
double precision, allocatable :: X_vovo(:,:,:,:), Y_oovo(:,:,:,:)
allocate(X_vovo(nV,nO,nV,nO))
!$omp parallel &
!$omp shared(nO,nV,X_vovo,cc_space_v_ovvo) &
!$omp private(a,v,gam,i) &
!$omp default(none)
do i = 1, nO
!$omp do
do gam = 1, nV
do v = 1, nO
do a = 1, nV
X_vovo(a,v,gam,i) = cc_space_v_ovvo(v,a,gam,i)
enddo
enddo
enddo
!$omp end do nowait
enddo
!$omp end parallel
allocate(Y_oovo(nO,nO,nV,nO))
call dgemm('N','N',nO,nO*nV*nO,nV, &
1d0, t1%f, size(t1%f,1), &
X_vovo, size(X_vovo,1), &
0d0, Y_oovo, size(Y_oovo,1))
deallocate(X_vovo)
call gpu_allocate(X_oovv,nO,nO,nV,nV)
call dgemm('N','N',nO*nO*nV, nV, nO, &
1d0, Y_oovo, size(Y_oovo,1) * size(Y_oovo,2) * size(Y_oovo,3), &
t1%f , size(t1%f,1), &
0d0, X_oovv%f, size(X_oovv%f,1) * size(X_oovv%f,2) * size(X_oovv%f,3))
deallocate(Y_oovo)
!$omp parallel &
!$omp shared(nO,nV,r2,X_oovv) &
!$omp private(u,v,gam,beta) &
!$omp default(none)
!$omp do
do gam = 1, nV
do beta = 1, nV
do v = 1, nO
do u = 1, nO
r2%f(u,v,beta,gam) = r2%f(u,v,beta,gam) - X_oovv%f(u,v,gam,beta) - X_oovv%f(v,u,beta,gam)
enddo
enddo
do gam=1, nV
call gpu_set_stream(blas_handle, stream(gam))
do v=1, nO
call gpu_dgeam(blas_handle, 'T', 'T', nV, nO, 2.d0, t2%f(1,v,1,gam), &
nO*nO, -1.d0, t2%f(1,v,gam,1), nO*nO*nV, Y_voov%f(1,1,v,gam), nV)
enddo
enddo
!$omp end do
!$omp end parallel
call gpu_deallocate(X_oovv)
call gpu_allocate(Z_ovov,nO,nV,nO,nV)
double precision, allocatable :: J1(:,:,:,:)
allocate(J1(nO,nV,nV,nO))
call compute_J1_chol(nO,nV,t1%f,t2%f,cc_space_v_ovvo,cc_space_v_ovoo, &
cc_space_v_vvoo,J1)
double precision, allocatable :: K1(:,:,:,:)
allocate(K1(nO,nV,nO,nV))
call compute_K1_chol(nO,nV,t1%f,t2%f,cc_space_v_ovoo,cc_space_v_vvoo, &
cc_space_v_ovov,K1)
allocate(X_ovvo(nO,nV,nV,nO))
!$omp parallel &
!$omp private(u,v,gam,beta,i,a) &
!$omp default(shared)
do i = 1, nO
!$omp do
do a = 1, nV
do beta = 1, nV
do u = 1, nO
X_ovvo(u,beta,a,i) = (J1(u,a,beta,i) - 0.5d0 * K1(u,a,i,beta))
enddo
enddo
enddo
!$omp end do nowait
do a=1,nV
call gpu_stream_destroy(stream(a))
enddo
!$omp end parallel
deallocate(J1)
double precision, allocatable :: Y_voov(:,:,:,:)
allocate(Y_voov(nV,nO,nO,nV))
call gpu_deallocate(J1)
call gpu_set_stream(blas_handle, gpu_default_stream)
!$omp parallel &
!$omp private(u,v,gam,beta,i,a) &
!$omp default(shared)
!$omp do
do gam = 1, nV
do v = 1, nO
do i = 1, nO
do a = 1, nV
Y_voov(a,i,v,gam) = 2d0 * t2%f(i,v,a,gam) - t2%f(i,v,gam,a)
enddo
enddo
enddo
enddo
!$omp end do
!$omp end parallel
double precision, allocatable :: Z_ovov(:,:,:,:)
allocate(Z_ovov(nO,nV,nO,nV))
call gpu_dgemm(blas_handle, 'N','N', nO*nV,nO*nV,nV*nO, &
1d0, X_ovvo%f(1,1,1,1), size(X_ovvo%f,1) * size(X_ovvo%f,2), &
Y_voov%f(1,1,1,1), size(Y_voov%f,1) * size(Y_voov%f,2), &
0d0, Z_ovov%f(1,1,1,1), size(Z_ovov%f,1) * size(Z_ovov%f,2))
call dgemm('N','N', nO*nV,nO*nV,nV*nO, &
1d0, X_ovvo, size(X_ovvo,1) * size(X_ovvo,2), &
Y_voov, size(Y_voov,1) * size(Y_voov,2), &
0d0, Z_ovov, size(Z_ovov,1) * size(Z_ovov,2))
call gpu_synchronize()
call gpu_deallocate(Y_voov)
call gpu_deallocate(X_ovvo)
deallocate(X_ovvo,Y_voov)
!$omp parallel &
!$omp shared(nO,nV,r2,Z_ovov) &
!$omp private(u,v,gam,beta) &
!$omp default(none)
!$omp do
do gam = 1, nV
do beta = 1, nV
do v = 1, nO
do u = 1, nO
r2%f(u,v,beta,gam) = r2%f(u,v,beta,gam) + Z_ovov(u,beta,v,gam) + Z_ovov(v,gam,u,beta)
enddo
enddo
enddo
enddo
!$omp end do
!$omp end parallel
deallocate(Z_ovov)
double precision, allocatable :: Y_ovov(:,:,:,:), X_ovov(:,:,:,:)
allocate(X_ovov(nO,nV,nO,nV))
allocate(Y_ovov(nO,nV,nO,nV))
type(gpu_double4) :: Y_ovov, X_ovov
call gpu_allocate(X_ovov,nO,nV,nO,nV)
call gpu_allocate(Y_ovov,nO,nV,nO,nV)
!TODO
!$omp parallel &
!$omp shared(nO,nV,K1,X_ovov,Y_ovov,t2) &
!$omp private(u,a,i,beta,gam) &
@ -834,7 +779,7 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv, &
do u = 1, nO
do a = 1, nV
do i = 1, nO
X_ovov(i,a,u,beta) = 0.5d0 * K1(u,a,i,beta)
X_ovov%f(i,a,u,beta) = 0.5d0 * K1%f(u,a,i,beta)
enddo
enddo
enddo
@ -846,7 +791,7 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv, &
do v = 1, nO
do a = 1, nV
do i = 1, nO
Y_ovov(i,a,v,gam) = t2%f(i,v,gam,a)
Y_ovov%f(i,a,v,gam) = t2%f(i,v,gam,a)
enddo
enddo
enddo
@ -854,12 +799,12 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv, &
!$omp end do
!$omp end parallel
allocate(Z_ovov(nO,nV,nO,nV))
call dgemm('T','N',nO*nV,nO*nV,nO*nV, &
1d0, X_ovov, size(X_ovov,1) * size(X_ovov,2), &
Y_ovov, size(Y_ovov,1) * size(Y_ovov,2), &
0d0, Z_ovov, size(Y_ovov,1) * size(Y_ovov,2))
deallocate(X_ovov, Y_ovov)
call gpu_dgemm(blas_handle, 'T','N',nO*nV,nO*nV,nO*nV, &
-1d0, X_ovov%f(1,1,1,1), size(X_ovov%f,1) * size(X_ovov%f,2), &
Y_ovov%f(1,1,1,1), size(Y_ovov%f,1) * size(Y_ovov%f,2), &
1d0, Z_ovov%f(1,1,1,1), size(Z_ovov%f,1) * size(Z_ovov%f,2))
call gpu_synchronize()
!$omp parallel &
!$omp shared(nO,nV,r2,Z_ovov) &
@ -870,16 +815,14 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv, &
do beta = 1, nV
do v = 1, nO
do u = 1, nO
r2%f(u,v,beta,gam) = r2%f(u,v,beta,gam) - Z_ovov(u,beta,v,gam) - Z_ovov(v,gam,u,beta)
r2%f(u,v,beta,gam) = r2%f(u,v,beta,gam) + Z_ovov%f(u,beta,v,gam) + Z_ovov%f(v,gam,u,beta)
enddo
enddo
enddo
enddo
!$omp end do
!$omp end parallel
deallocate(Z_ovov)
allocate(X_ovov(nO,nV,nO,nV),Y_ovov(nO,nV,nO,nV))
!$omp parallel &
!$omp shared(nO,nV,K1,X_ovov,Y_ovov,t2) &
!$omp private(u,v,gam,beta,i,a) &
@ -889,7 +832,7 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv, &
do i = 1, nO
do gam = 1, nV
do u = 1, nO
X_ovov(u,gam,i,a) = K1(u,a,i,gam)
X_ovov%f(u,gam,i,a) = K1%f(u,a,i,gam)
enddo
enddo
enddo
@ -901,7 +844,7 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv, &
do v = 1, nO
do a = 1, nV
do i = 1, nO
Y_ovov(i,a,v,beta) = t2%f(i,v,beta,a)
Y_ovov%f(i,a,v,beta) = t2%f(i,v,beta,a)
enddo
enddo
enddo
@ -909,16 +852,19 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv, &
!$omp end do
!$omp end parallel
deallocate(K1)
call gpu_deallocate(K1)
allocate(Z_ovov(nO,nV,nO,nV))
call dgemm('N','N',nO*nV,nO*nV,nO*nV, &
1d0, X_ovov, size(X_ovov,1) * size(X_ovov,2), &
Y_ovov, size(Y_ovov,1) * size(Y_ovov,2), &
0d0, Z_ovov, size(Y_ovov,1) * size(Y_ovov,2))
call gpu_dgemm(blas_handle, 'N','N',nO*nV,nO*nV,nO*nV, &
1d0, X_ovov%f(1,1,1,1), size(X_ovov%f,1) * size(X_ovov%f,2), &
Y_ovov%f(1,1,1,1), size(Y_ovov%f,1) * size(Y_ovov%f,2), &
0d0, Z_ovov%f(1,1,1,1), size(Z_ovov%f,1) * size(Z_ovov%f,2))
deallocate(X_ovov,Y_ovov)
call gpu_synchronize()
call gpu_deallocate(X_ovov)
call gpu_deallocate(Y_ovov)
! Change the sign for consistency with the code in spin orbitals
!$omp parallel &
!$omp shared(nO,nV,r2,Z_ovov) &
!$omp private(u,v,gam,beta) &
@ -928,7 +874,7 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv, &
do beta = 1, nV
do v = 1, nO
do u = 1, nO
r2%f(u,v,beta,gam) = r2%f(u,v,beta,gam) - Z_ovov(u,gam,v,beta) - Z_ovov(v,beta,u,gam)
r2%f(u,v,beta,gam) = -r2%f(u,v,beta,gam) + Z_ovov%f(u,gam,v,beta) + Z_ovov%f(v,beta,u,gam)
enddo
enddo
enddo
@ -936,9 +882,7 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv, &
!$omp end do
!$omp end parallel
deallocate(Z_ovov)
! Change the sign for consistency with the code in spin orbitals
call gpu_deallocate(Z_ovov)
max_r2 = 0d0
!$omp parallel &
@ -951,7 +895,6 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv, &
do a = 1, nV
do j = 1, nO
do i = 1, nO
r2%f(i,j,a,b) = -r2%f(i,j,a,b)
max_r2_local = max(r2%f(i,j,a,b), max_r2_local)
enddo
enddo