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Author SHA1 Message Date
Anthony Scemama 493f2cf7d8 More on GPU 2023-07-17 15:52:10 +02:00
Anthony Scemama 79060ff6e1 Added loop 2023-07-17 14:21:22 +02:00
Anthony Scemama eaa7160884 Added g_occ 2023-07-17 14:00:54 +02:00
3 changed files with 209 additions and 257 deletions
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251
devel/ccsd_gpu/ccsd_space_orb_sub_chol.irp.f
View File

@ -462,136 +462,44 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
block_size = 16
call set_multiple_levels_omp(.False.)
call compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num,t1,t2,tau, &
cc_space_v_ov_chol, cc_space_v_vo_chol, cc_space_v_vv_chol, &
cc_space_v_oooo, cc_space_v_vooo, cc_space_v_oovv, cc_space_v_vvoo, &
cc_space_f_vo, H_vv, r2)
double precision, allocatable :: g_occ(:,:)
allocate(g_occ(nO,nO))
!$omp parallel &
!$omp shared(nO,nV,g_occ,H_oo, cc_space_v_ovoo,t1) &
!$omp private(i,j,a,u) &
!$omp default(none)
!$omp do
do i = 1, nO
do u = 1, nO
g_occ(u,i) = H_oo(u,i)
enddo
enddo
!$omp end do
! call compute_g_vir_chol_gpu(nO,nV,cholesky_mo_num,t1,t2,t2, &
! cc_space_v_ov_chol, cc_space_v_vo_chol, cc_space_v_vv_chol, &
! cc_space_v_oooo, cc_space_v_vooo, cc_space_v_oovv, cc_space_v_vvoo, &
! cc_space_f_vo, H_vv, r2)
!$omp do
do i = 1, nO
do j = 1, nO
do a = 1, nV
do u = 1, nO
g_occ(u,i) = g_occ(u,i) + (2d0 * cc_space_v_ovoo(u,a,i,j) - cc_space_v_ovoo(u,a,j,i)) * t1(j,a)
enddo
enddo
enddo
enddo
!$omp end do
!$omp end parallel
call compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num,t1,t2,tau, &
cc_space_v_oo_chol, cc_space_v_ov_chol, cc_space_v_vo_chol, cc_space_v_vv_chol, &
cc_space_v_oooo, cc_space_v_vooo, cc_space_v_oovv, cc_space_v_vvoo, &
cc_space_f_vo, H_vv, g_occ, r2)
!---
double precision, allocatable :: g_occ(:,:)
allocate(g_occ(nO,nO))
call compute_g_occ_chol(nO,nV,t1,t2,H_oo,g_occ)
double precision, allocatable :: X_oovv(:,:,:,:)
allocate(X_oovv(nO,nO,nV,nV))
call dgemm('N','N',nO,nO*nV*nV,nO, &
1d0, g_occ , size(g_occ,1), &
t2 , size(t2,1), &
0d0, X_oovv, size(X_oovv,1))
deallocate(g_occ)
!$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(u,v,beta,gam) = r2(u,v,beta,gam) - X_oovv(u,v,beta,gam) - X_oovv(v,u,gam,beta)
enddo
enddo
enddo
enddo
!$omp end do
!$omp end parallel
deallocate(X_oovv)
double precision, allocatable :: X_vovv(:,:,:,:)
allocate(X_vovv(nV,nO,nV,block_size))
allocate(Y_oovv(nO,nO,nV,nV))
do iblock = 1, nV, block_size
do gam = iblock, min(nV, iblock+block_size-1)
call dgemm('T','N',nV, nO*nV, cholesky_mo_num, 1.d0, &
cc_space_v_vv_chol(1,1,gam), cholesky_mo_num, cc_space_v_ov_chol, &
cholesky_mo_num, 0.d0, X_vovv(1,1,1,gam-iblock+1), nV)
enddo
call dgemm('N','N',nO,nO*nV*min(block_size, nV-iblock+1),nV, &
1d0, t1 , size(t1,1), &
X_vovv, size(X_vovv,1), &
0d0, Y_oovv(1,1,1,iblock), size(Y_oovv,1))
enddo
deallocate(X_vovv)
!$omp parallel &
!$omp shared(nO,nV,r2,Y_oovv) &
!$omp private(u,v,gam,beta) &
!$omp default(none)
!$omp do
do gam = 1, nV
do beta = 1, nV
do v = 1, nO
do u = 1, nO
r2(u,v,beta,gam) = r2(u,v,beta,gam) + Y_oovv(v,u,beta,gam) + Y_oovv(u,v,gam,beta)
enddo
enddo
enddo
enddo
!$omp end do
!$omp end parallel
deallocate(Y_oovv)
double precision, allocatable :: X_ovvo(:,:,:,:)
double precision, allocatable :: tcc(:,:,:), tcc2(:,:,:)
allocate(tcc2(cholesky_mo_num,nV,nO), X_ovvo(nO,nV,nV,nO))
allocate(tcc(cholesky_mo_num,nO,nV))
call dgemm('N','T', cholesky_mo_num*nV, nO, nV, 1.d0, &
cc_space_v_vv_chol, cholesky_mo_num*nV, t1, nO, &
0.d0, tcc2, cholesky_mo_num*nV)
call dgemm('N','N', cholesky_mo_num*nO, nV, nO, 1.d0, &
cc_space_v_oo_chol, cholesky_mo_num*nO, t1, nO, &
0.d0, tcc, cholesky_mo_num*nO)
call dgemm('T','N', nO*nV, nV*nO, cholesky_mo_num, 1.d0, &
tcc, cholesky_mo_num, tcc2, cholesky_mo_num, 0.d0, &
X_ovvo, nO*nV)
deallocate(tcc, tcc2)
!$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(u,v,beta,gam) = r2(u,v,beta,gam) - X_ovvo(u,beta,gam,v)
enddo
enddo
enddo
enddo
!$omp end do
!$omp do
do beta = 1, nV
do gam = 1, nV
do v = 1, nO
do u = 1, nO
r2(v,u,gam,beta) = r2(v,u,gam,beta) - X_ovvo(u,beta,gam,v)
enddo
enddo
enddo
enddo
!$omp end do
!$omp end parallel
deallocate(X_ovvo)
!-----
allocate(X_oovv(nO,nO,nV,nV))
@ -892,106 +800,7 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
end
! g_occ
subroutine compute_g_occ_chol(nO,nV,t1,t2,H_oo,g_occ)
implicit none
integer, intent(in) :: nO,nV
double precision, intent(in) :: t1(nO, nV), H_oo(nO, nO)
double precision, intent(in) :: t2(nO, nO, nV, nV)
double precision, intent(out) :: g_occ(nO, nO)
integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u,v, beta, gam
call dgemm('N','N',nO,nO,nV, &
1d0, t1, size(t1,1), &
cc_space_f_vo, size(cc_space_f_vo,1), &
0d0, g_occ, size(g_occ,1))
!$omp parallel &
!$omp shared(nO,nV,g_occ,H_oo, cc_space_v_ovoo,t1) &
!$omp private(i,j,a,u) &
!$omp default(none)
!$omp do
do i = 1, nO
do u = 1, nO
g_occ(u,i) = g_occ(u,i) + H_oo(u,i)
enddo
enddo
!$omp end do
!$omp do
do i = 1, nO
do j = 1, nO
do a = 1, nV
do u = 1, nO
g_occ(u,i) = g_occ(u,i) + (2d0 * cc_space_v_ovoo(u,a,i,j) - cc_space_v_ovoo(u,a,j,i)) * t1(j,a)
enddo
enddo
enddo
enddo
!$omp end do
!$omp end parallel
end
! g_vir
subroutine compute_g_vir_chol(nO,nV,t1,t2,H_vv,g_vir)
use gpu_module
implicit none
integer, intent(in) :: nO,nV
double precision, intent(in) :: t1(nO, nV), H_vv(nV, nV)
double precision, intent(in) :: t2(nO, nO, nV, nV)
double precision, intent(out) :: g_vir(nV, nV)
integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u,v, beta, gam
! do beta = 1, nV
! do a = 1, nV
! g_vir(a,beta) = H_vv(a,beta)
! enddo
! enddo
! call dgemm('N','N',nV,nV,nO, &
! -1d0, cc_space_f_vo , size(cc_space_f_vo,1), &
! t1 , size(t1,1), &
! 1d0, g_vir, size(g_vir,1))
double precision, allocatable :: tmp_k(:), tmp_vo(:,:,:), tmp_vo2(:,:,:)
! allocate(tmp_k(cholesky_mo_num))
! call dgemm('N','N', cholesky_mo_num, 1, nO*nV, 1.d0, &
! cc_space_v_ov_chol, cholesky_mo_num, t1, nO*nV, 0.d0, tmp_k, cholesky_mo_num)
!
! call dgemm('T','N', nV*nV, 1, cholesky_mo_num, 2.d0, &
! cc_space_v_vv_chol, cholesky_mo_num, tmp_k, cholesky_mo_num, 1.d0, &
! g_vir, nV*nV)
! deallocate(tmp_k)
! allocate(tmp_vo(cholesky_mo_num,nV,nO))
! call dgemm('N','T',cholesky_mo_num*nV, nO, nV, 1.d0, &
! cc_space_v_vv_chol, cholesky_mo_num*nV, t1, nO, 0.d0, tmp_vo, cholesky_mo_num*nV)
!
! allocate(tmp_vo2(cholesky_mo_num,nO,nV))
! do beta=1,nV
! do i=1,nO
! do k=1,cholesky_mo_num
! tmp_vo2(k,i,beta) = -tmp_vo(k,beta,i)
! enddo
! enddo
! enddo
! deallocate(tmp_vo)
!
! call dgemm('T','N', nV, nV, nO*cholesky_mo_num, 1.d0, &
! cc_space_v_ov_chol, cholesky_mo_num*nO, &
! tmp_vo2, cholesky_mo_num*nO, 1.d0, g_vir, nV)
end
! J1
subroutine compute_J1_chol(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvoo,J1)
implicit none

189
devel/ccsd_gpu/gpu.c
View File

@ -63,6 +63,7 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
double* t1,
double* t2,
double* tau,
double* cc_space_v_oo_chol,
double* cc_space_v_ov_chol,
double* cc_space_v_vo_chol,
double* cc_space_v_vv_chol,
@ -72,6 +73,7 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
double* cc_space_v_vvoo,
double* cc_space_f_vo,
double* H_vv,
double* g_occ,
double* r2)
{
@ -87,7 +89,7 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
int ithread = omp_get_thread_num();
int igpu = ithread ;
//igpu=1;
cudaSetDevice(igpu);
cublasHandle_t handle;
@ -95,9 +97,10 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
double* d_tau;
double* d_r2;
double* d_cc_space_v_vv_chol;
double* d_cc_space_v_vo_chol;
double* d_cc_space_v_oo_chol;
double* d_cc_space_v_ov_chol;
double* d_cc_space_v_vo_chol;
double* d_cc_space_v_vv_chol;
double* d_t1;
double* d_t2;
double* d_tmp_cc;
@ -115,6 +118,10 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
cudaMalloc((void **)&d_cc_space_v_vv_chol, lda * nV * sizeof(double));
cublasSetMatrix(cholesky_mo_num*nV, nV, sizeof(double), cc_space_v_vv_chol, lda, d_cc_space_v_vv_chol, lda);
lda = cholesky_mo_num * nO;
cudaMalloc((void **)&d_cc_space_v_oo_chol, lda * nO * sizeof(double));
cublasSetMatrix(cholesky_mo_num*nO, nO, sizeof(double), cc_space_v_oo_chol, lda, d_cc_space_v_oo_chol, lda);
lda = cholesky_mo_num * nO;
cudaMalloc((void **)&d_cc_space_v_ov_chol, lda * nV * sizeof(double));
cublasSetMatrix(cholesky_mo_num*nO, nV, sizeof(double), cc_space_v_ov_chol, lda, d_cc_space_v_ov_chol, lda);
@ -131,6 +138,10 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
cudaMalloc((void **)&d_t2, nO*nO*nV*nV * sizeof(double));
cublasSetMatrix(nO*nO, nV*nV, sizeof(double), t2, lda, d_t2, lda);
double* d_cc_space_f_vo;
cudaMalloc((void**)&d_cc_space_f_vo, nV*nO*sizeof(double));
cublasSetMatrix(nV, nO, sizeof(double), cc_space_f_vo, nV, d_cc_space_f_vo, nV);
#pragma omp sections
{
@ -208,10 +219,6 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
cudaMalloc((void**)&d_g_vir, nV*nV*sizeof(double));
cublasSetMatrix(nV, nV, sizeof(double), H_vv, nV, d_g_vir, nV);
double* d_cc_space_f_vo;
cudaMalloc((void**)&d_cc_space_f_vo, nV*nO*sizeof(double));
cublasSetMatrix(nV, nO, sizeof(double), cc_space_f_vo, nV, d_cc_space_f_vo, nV);
alpha = -1.0;
beta = 1.0;
m=nV ; n=nV; k=nO;
@ -219,7 +226,6 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
B = d_t1 ; ldb = nO;
C = d_g_vir; ldc = nV;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_cc_space_f_vo);
double* d_tmp_k;
cudaMalloc((void**)&d_tmp_k, cholesky_mo_num*sizeof(double));
@ -302,6 +308,158 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
cudaFree(d_Y_oovv);
}
// g_occ
#pragma omp section
{
double* d_g_occ;
lda = nO;
cudaMalloc((void **)&d_g_occ, nO*nO * sizeof(double));
cublasSetMatrix(lda, nO, sizeof(double), g_occ, lda, d_g_occ, lda);
alpha = 1.0;
beta = 1.0;
m=nO; n=nO; k=nV;
A=d_t1; lda=nO;
B=d_cc_space_f_vo; ldb=nV;
C=d_g_occ; ldc=nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
double* d_X_oovv;
lda = nO*nO;
cudaMalloc((void **)&d_X_oovv, nO*nO*nV*nV * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nO; n=nO*nV*nV; k=nO;
A=d_g_occ; lda=nO;
B=d_t2; ldb=nO;
C=d_X_oovv; ldc=nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_g_occ);
alpha = 1.0;
beta = -1.0;
A = d_r2; lda = nO*nO;
B = d_X_oovv; ldb = nO*nO;
C = d_r2; ldc = nO*nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO*nO, nV*nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
for (int j=0 ; j<nV ; ++j) {
for (int i=0 ; i<nV ; ++i) {
alpha = 1.0;
beta = -1.0;
A = &(d_r2[nO*nO*(i+nV*j)]); lda = nO;
B = &(d_X_oovv[nO*nO*(j+nV*i)]); ldb = nO;
C = &(d_r2[nO*nO*(i+nV*j)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
cudaFree(d_X_oovv);
}
#pragma omp section
{
double* d_X_vovv;
lda = nV*nO;
cudaMalloc((void **)&d_X_vovv, nV*nO*nV*BLOCK_SIZE * sizeof(double));
double* d_Y_oovv;
lda = nO*nO;
cudaMalloc((void **)&d_Y_oovv, nO*nO*nV*nV * sizeof(double));
for (int iblock=0 ; iblock<nV ; iblock += BLOCK_SIZE) {
int mbs = nV < iblock+BLOCK_SIZE ? nV : iblock+BLOCK_SIZE;
for (int gam=iblock ; gam<mbs ; ++gam) {
alpha = 1.0;
beta = 0.0;
m=nV; n=nO*nV; k=cholesky_mo_num;
A=&(d_cc_space_v_vv_chol[cholesky_mo_num*nV*gam]); lda=cholesky_mo_num;
B=d_cc_space_v_ov_chol; ldb=cholesky_mo_num;
C=&(d_X_vovv[nV*nO*nV*(gam-iblock)]); ldc=nV;
cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
}
mbs = BLOCK_SIZE < nV-iblock ? BLOCK_SIZE : nV-iblock;
alpha = 1.0;
beta = 0.0;
m=nO; n=nO*nV*mbs; k=nV;
A=d_t1; lda=nO;
B=d_X_vovv; ldb=nV;
C=&(d_Y_oovv[nO*nO*nV*iblock]); ldc=nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
}
cudaFree(d_X_vovv);
for (int j=0 ; j<nV ; ++j) {
for (int i=0 ; i<nV ; ++i) {
alpha = 1.0;
beta = 1.0;
A = &(d_r2[nO*nO*(i+nV*j)]); lda = nO;
B = &(d_Y_oovv[nO*nO*(i+nV*j)]); ldb = nO;
C = &(d_r2[nO*nO*(i+nV*j)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
A = &(d_r2[nO*nO*(i+nV*j)]); lda = nO;
B = &(d_Y_oovv[nO*nO*(j+nV*i)]); ldb = nO;
C = &(d_r2[nO*nO*(i+nV*j)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
cudaFree(d_Y_oovv);
}
#pragma omp section
{
double* d_tcc2;
lda = cholesky_mo_num;
cudaMalloc((void **)&d_tcc2, cholesky_mo_num*nV*nO * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=cholesky_mo_num*nV; n=nO; k=nV;
A=d_cc_space_v_vv_chol; lda=cholesky_mo_num*nV;
B=d_t1; ldb=nO;
C=d_tcc2; ldc=cholesky_mo_num*nV;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_T, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
double* d_tcc;
lda = cholesky_mo_num;
cudaMalloc((void **)&d_tcc, cholesky_mo_num*nO*nV * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=cholesky_mo_num*nO; n=nV; k=nO;
A=d_cc_space_v_oo_chol; lda=cholesky_mo_num*nO;
B=d_t1; ldb=nO;
C=d_tcc; ldc=cholesky_mo_num*nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
double* d_X_ovvo;
lda = nO*nV;
cudaMalloc((void **)&d_X_ovvo, nO*nV*nV*nO * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nO*nV; n=nV*nO; k=cholesky_mo_num;
A=d_tcc; lda=cholesky_mo_num;
B=d_tcc2; ldb=cholesky_mo_num;
C=d_X_ovvo; ldc=nO*nV;
cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_tcc);
cudaFree(d_tcc2);
for(int gam = 0; gam < nV; gam++){
for(int bet = 0; bet < nV; bet++){
alpha = 1.0;
beta = -1.0;
A = &(d_r2[nO*nO*(bet+nV*gam)]); lda = nO;
B = &(d_X_ovvo[nO*(bet+nV*gam)]); ldb = nO*nV*nV;
C = &(d_r2[nO*nO*(bet+nV*gam)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
B = &(d_X_ovvo[nO*(gam+nV*bet)]); ldb = nO*nV*nV;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
cudaFree(d_X_ovvo);
}
}
@ -323,7 +481,7 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
cudaMalloc((void**)&d_tmpB1, nV*BLOCK_SIZE*nV*sizeof(double));
#pragma omp for
for (size_t gam=0 ; gam<nV ; ++gam)
for (int gam=0 ; gam<nV ; ++gam)
{
double* d_tmp_cc_ = &(d_tmp_cc[gam*nV*cholesky_mo_num]);
double* d_cc_space_v_vv_chol_ = &(d_cc_space_v_vv_chol[gam*nV*cholesky_mo_num]);
@ -335,9 +493,9 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
C = d_tmp_cc2 ; ldc = cholesky_mo_num;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, cholesky_mo_num, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
for (size_t iblock=0 ; iblock<nV ; iblock += BLOCK_SIZE)
for (int iblock=0 ; iblock<nV ; iblock += BLOCK_SIZE)
{
const size_t mbs = BLOCK_SIZE < nV-iblock ? BLOCK_SIZE : nV-iblock;
const int mbs = BLOCK_SIZE < nV-iblock ? BLOCK_SIZE : nV-iblock;
alpha=-1.0; beta=0.0;
m=nV*mbs; n=nV; k=cholesky_mo_num;
@ -389,7 +547,7 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
cublasGetMatrix(nO*nO, nV*nV, sizeof(double), d_r2, lda, r2_tmp, lda);
#pragma omp critical
{
for (size_t i=0 ; i<nO*nO*nV*nV ; ++i) {
for (size_t i=0 ; i<(size_t) nO*nO*nV*nV ; ++i) {
r2[i] += r2_tmp[i];
}
}
@ -399,14 +557,17 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
cublasDestroy(handle);
}
for (size_t i=0 ; i<nO*nO*nV*nV ; ++i)
for (size_t i=0 ; i<(size_t) nO*nO*nV*nV ; ++i)
{
r2[i] += cc_space_v_oovv[i];
r2[i] += cc_space_v_oovv[i];
}
}
void compute_g_vir_chol_gpu(const int nO, const int nV, const int cholesky_mo_num,
double* t1,
double* t2,

26
devel/ccsd_gpu/gpu_module.f90
View File

@ -5,14 +5,15 @@ module gpu_module
interface
subroutine compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num, t1, t2, tau,&
cc_space_v_ov_chol, cc_space_v_vo_chol, cc_space_v_vv_chol, &
cc_space_v_oo_chol, cc_space_v_ov_chol, cc_space_v_vo_chol, cc_space_v_vv_chol, &
cc_space_v_oooo, cc_space_v_vooo, cc_space_v_oovv, cc_space_v_vvoo, &
cc_space_f_vo, H_vv, r2) bind(C)
cc_space_f_vo, H_vv, g_occ, r2) bind(C)
import c_int, c_double
integer(c_int), value :: nO, nV, cholesky_mo_num
real(c_double), intent(in) :: t1(nO,nV)
real(c_double), intent(in) :: t2(nO,nO,nV,nV)
real(c_double), intent(in) :: tau(nO,nO,nV,nV)
real(c_double), intent(in) :: cc_space_v_oo_chol(cholesky_mo_num,nO,nO)
real(c_double), intent(in) :: cc_space_v_ov_chol(cholesky_mo_num,nO,nV)
real(c_double), intent(in) :: cc_space_v_vo_chol(cholesky_mo_num,nV,nO)
real(c_double), intent(in) :: cc_space_v_vv_chol(cholesky_mo_num,nV,nV)
@ -22,29 +23,10 @@ module gpu_module
real(c_double), intent(in) :: cc_space_v_vvoo(nV,nV,nO,nO)
real(c_double), intent(in) :: cc_space_f_vo(nV,nO)
real(c_double), intent(in) :: H_vv(nV,nV)
real(c_double), intent(in) :: g_occ(nO,nO)
real(c_double), intent(out) :: r2(nO,nO,nV,nV)
end subroutine
subroutine compute_g_vir_chol_gpu(nO,nV,cholesky_mo_num, t1, t2, tau,&
cc_space_v_ov_chol, cc_space_v_vo_chol, cc_space_v_vv_chol, &
cc_space_v_oooo, cc_space_v_vooo, cc_space_v_oovv, cc_space_v_vvoo, &
cc_space_f_vo, H_vv, r2) bind(C)
import c_int, c_double
integer(c_int), value :: nO, nV, cholesky_mo_num
real(c_double), intent(in) :: t1(nO,nV)
real(c_double), intent(in) :: t2(nO,nO,nV,nV)
real(c_double), intent(in) :: tau(nO,nO,nV,nV)
real(c_double), intent(in) :: cc_space_v_ov_chol(cholesky_mo_num,nO,nV)
real(c_double), intent(in) :: cc_space_v_vo_chol(cholesky_mo_num,nV,nO)
real(c_double), intent(in) :: cc_space_v_vv_chol(cholesky_mo_num,nV,nV)
real(c_double), intent(in) :: cc_space_v_oooo(nO,nO,nO,nO)
real(c_double), intent(in) :: cc_space_v_vooo(nV,nO,nO,nO)
real(c_double), intent(in) :: cc_space_v_oovv(nO,nO,nV,nV)
real(c_double), intent(in) :: cc_space_v_vvoo(nV,nV,nO,nO)
real(c_double), intent(in) :: cc_space_f_vo(nV,nO)
real(c_double), intent(in) :: H_vv(nV,nV)
real(c_double), intent(out) :: r2(nO,nO,nV,nV)
end subroutine
subroutine gpu_dgemm(transa, transb, m, n, k, alpha, A, lda, B, ldb, beta, C, ldc) bind(C)