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g_vir on GPU

This commit is contained in:
Anthony Scemama 2023-07-17 02:55:14 +02:00
parent 0ff20e5992
commit a07c149795
3 changed files with 354 additions and 102 deletions
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134
devel/ccsd_gpu/ccsd_space_orb_sub_chol.irp.f
View File

@ -456,71 +456,29 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
! internal
integer :: u,v,i,j,beta,gam,a,b
double precision :: max_r2_local
double precision, allocatable :: Y_oovv(:,:,:,:)
integer :: block_size, iblock, k
block_size = 16
call set_multiple_levels_omp(.False.)
call compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num,t1,tau, &
cc_space_v_vo_chol, cc_space_v_vv_chol, &
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, &
r2)
cc_space_f_vo, H_vv, r2)
double precision, allocatable :: X_oovv(:,:,:,:)
allocate(X_oovv(nO,nO,nV,nV))
!$omp parallel &
!$omp shared(nO,nV,t2,X_oovv) &
!$omp private(u,v,gam,a) &
!$omp default(none)
!$omp do
do a = 1, nV
do gam = 1, nV
do v = 1, nO
do u = 1, nO
X_oovv(u,v,gam,a) = t2(u,v,gam,a)
enddo
enddo
enddo
enddo
!$omp end do
!$omp end parallel
! call compute_g_vir_chol_gpu(nO,nV,cholesky_mo_num,t1,t2,t2, &
! cc_space_v_ov_chol, cc_space_v_vo_chol, cc_space_v_vv_chol, &
! cc_space_v_oooo, cc_space_v_vooo, cc_space_v_oovv, cc_space_v_vvoo, &
! cc_space_f_vo, H_vv, r2)
double precision, allocatable :: g_vir(:,:)
allocate(g_vir(nV,nV))
call compute_g_vir_chol(nO,nV,t1,t2,H_vv,g_vir)
double precision, allocatable :: Y_oovv(:,:,:,:)
allocate(Y_oovv(nO,nO,nV,nV))
call dgemm('N','N',nO*nO*nV,nV,nV, &
1d0, X_oovv, size(X_oovv,1) * size(X_oovv,2) * size(X_oovv,3), &
g_vir, size(g_vir,1), &
0d0, Y_oovv, size(Y_oovv,1) * size(Y_oovv,2) * size(Y_oovv,3))
deallocate(g_vir)
deallocate(X_oovv)
!$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(u,v,beta,gam) + Y_oovv(v,u,gam,beta)
enddo
enddo
enddo
enddo
!$omp end do
!$omp end parallel
deallocate(Y_oovv)
!---
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), &
@ -982,7 +940,7 @@ 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
@ -992,44 +950,44 @@ subroutine compute_g_vir_chol(nO,nV,t1,t2,H_vv,g_vir)
integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u,v, beta, gam
call dgemm('N','N',nV,nV,nO, &
-1d0, cc_space_f_vo , size(cc_space_f_vo,1), &
t1 , size(t1,1), &
0d0, g_vir, size(g_vir,1))
! 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)
! 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)
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)
do beta = 1, nV
do a = 1, nV
g_vir(a,beta) = g_vir(a,beta) + H_vv(a,beta)
enddo
enddo
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)
! 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

290
devel/ccsd_gpu/gpu.c
View File

@ -61,25 +61,22 @@ void gpu_dgemm(char transa, char transb, int m, int n, int k, double alpha,
void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo_num,
double* t1,
double* t2,
double* tau,
double* cc_space_v_ov_chol,
double* cc_space_v_vo_chol,
double* cc_space_v_vv_chol,
double* cc_space_v_oooo,
double* cc_space_v_vooo,
double* cc_space_v_oovv,
double* cc_space_v_vvoo,
double* cc_space_f_vo,
double* H_vv,
double* r2)
{
double* d_tau;
double* d_r2;
double* d_cc_space_v_vv_chol;
double* d_cc_space_v_vo_chol;
double* d_t1;
double* d_tmp_cc;
int ngpus;
cudaGetDeviceCount(&ngpus);
#pragma omp parallel num_threads(ngpus)
{
int m,n,k, lda, ldb, ldc;
@ -100,7 +97,9 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
double* d_r2;
double* d_cc_space_v_vv_chol;
double* d_cc_space_v_vo_chol;
double* d_cc_space_v_ov_chol;
double* d_t1;
double* d_t2;
double* d_tmp_cc;
lda = nO * nO;
@ -116,6 +115,10 @@ 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_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);
lda = cholesky_mo_num * nV;
cudaMalloc((void **)&d_cc_space_v_vo_chol, lda * nO * sizeof(double));
cublasSetMatrix(cholesky_mo_num*nV, nO, sizeof(double), cc_space_v_vo_chol, lda, d_cc_space_v_vo_chol, lda);
@ -124,6 +127,10 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
cudaMalloc((void **)&d_t1, nO * nV * sizeof(double));
cublasSetMatrix(nO, nV, sizeof(double), t1, lda, d_t1, lda);
lda = nO*nO;
cudaMalloc((void **)&d_t2, nO*nO*nV*nV * sizeof(double));
cublasSetMatrix(nO*nO, nV*nV, sizeof(double), t2, lda, d_t2, lda);
#pragma omp sections
{
@ -192,8 +199,109 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
C = d_r2; ldc = nO*nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_A1);
}
// g_vir
#pragma omp section
{
double* d_g_vir;
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;
A = d_cc_space_f_vo ; lda = nV;
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));
alpha = 1.0;
beta = 0.0;
m=cholesky_mo_num ; n=1; k=nO*nV;
A = d_cc_space_v_ov_chol; lda = cholesky_mo_num;
B = d_t1 ; ldb = nO*nV;
C = d_tmp_k; ldc = cholesky_mo_num;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
alpha = 2.0;
beta = 1.0;
m=nV*nV; n=1; k=cholesky_mo_num;
A = d_cc_space_v_vv_chol; lda = cholesky_mo_num;
B = d_tmp_k ; ldb = cholesky_mo_num;
C = d_g_vir; ldc = nV*nV;
cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_tmp_k);
double* d_tmp_vo;
cudaMalloc((void**)&d_tmp_vo, 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_tmp_vo; 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_tmp_vo2;
cudaMalloc((void**)&d_tmp_vo2, cholesky_mo_num*nV*nO*sizeof(double));
for (int i=0 ; i<nO ; ++i) {
alpha = -1.0;
beta = 0.0;
A = &(d_tmp_vo[cholesky_mo_num*nV*i]); lda = cholesky_mo_num;
B = &(d_tmp_vo[cholesky_mo_num*nV*i]); ldb = cholesky_mo_num;
C = &(d_tmp_vo2[cholesky_mo_num*i]); ldc = cholesky_mo_num*nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, cholesky_mo_num, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
cudaFree(d_tmp_vo);
alpha = 1.0;
beta = 1.0;
m=nV ; n=nV; k=nO*cholesky_mo_num;
A = d_cc_space_v_ov_chol; lda = cholesky_mo_num*nO;
B = d_tmp_vo2 ; ldb = cholesky_mo_num*nO;
C = d_g_vir; ldc = nV;
cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_tmp_vo2);
double* d_Y_oovv;
cudaMalloc((void**)&d_Y_oovv, nO*nO*nV*nV*sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nO*nO*nV ; n=nV; k=nV;
A = d_t2; lda = nO*nO*nV;
B = d_g_vir; ldb = nV;
C = d_Y_oovv; ldc = nO*nO*nV;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_g_vir);
alpha = 1.0;
beta = 1.0;
A = d_r2; lda = nO*nO;
B = d_Y_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_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_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
cudaFree(d_Y_oovv);
}
}
@ -291,13 +399,173 @@ 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<nO*nO*nV*nV ; ++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,
double* tau,
double* cc_space_v_ov_chol,
double* cc_space_v_vo_chol,
double* cc_space_v_vv_chol,
double* cc_space_v_oooo,
double* cc_space_v_vooo,
double* cc_space_v_oovv,
double* cc_space_v_vvoo,
double* cc_space_f_vo,
double* H_vv,
double* r2)
{
int m,n,k, lda, ldb, ldc;
double alpha, beta;
double* A;
double* B;
double* C;
int ithread = omp_get_thread_num();
int igpu = ithread ;
cudaSetDevice(igpu);
cublasHandle_t handle;
cublasCreate(&handle);
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_ov_chol;
double* d_t1;
double* d_t2;
double* d_tmp_cc;
lda = nO * nO;
cudaMalloc((void **)&d_r2, lda * nV * nV * sizeof(double));
cublasSetMatrix(nO*nO, nV*nV, sizeof(double), r2, lda, d_r2, lda);
lda = nO*nO;
cudaMalloc((void **)&d_t2, nO*nO*nV*nV * sizeof(double));
cublasSetMatrix(nO*nO, nV*nV, sizeof(double), t2, lda, d_t2, lda);
lda = nO;
cudaMalloc((void **)&d_t1, nO * nV * sizeof(double));
cublasSetMatrix(nO, nV, sizeof(double), t1, lda, d_t1, lda);
lda = cholesky_mo_num * nV;
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_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);
// ---
double* d_g_vir;
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;
A = d_cc_space_f_vo ; lda = nV;
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));
alpha = 1.0;
beta = 0.0;
m=cholesky_mo_num ; n=1; k=nO*nV;
A = d_cc_space_v_ov_chol; lda = cholesky_mo_num;
B = d_t1 ; ldb = nO*nV;
C = d_tmp_k; ldc = cholesky_mo_num;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
alpha = 2.0;
beta = 1.0;
m=nV*nV; n=1; k=cholesky_mo_num;
A = d_cc_space_v_vv_chol; lda = cholesky_mo_num;
B = d_tmp_k ; ldb = cholesky_mo_num;
C = d_g_vir; ldc = nV*nV;
cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_tmp_k);
double* d_tmp_vo;
cudaMalloc((void**)&d_tmp_vo, 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_tmp_vo; 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_tmp_vo2;
cudaMalloc((void**)&d_tmp_vo2, cholesky_mo_num*nV*nO*sizeof(double));
for (int i=0 ; i<nO ; ++i) {
alpha = -1.0;
beta = 0.0;
A = &(d_tmp_vo[cholesky_mo_num*nV*i]); lda = cholesky_mo_num;
B = &(d_tmp_vo[cholesky_mo_num*nV*i]); ldb = cholesky_mo_num;
C = &(d_tmp_vo2[cholesky_mo_num*i]); ldc = cholesky_mo_num*nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, cholesky_mo_num, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
cudaFree(d_tmp_vo);
alpha = 1.0;
beta = 1.0;
m=nV ; n=nV; k=nO*cholesky_mo_num;
A = d_cc_space_v_ov_chol; lda = cholesky_mo_num*nO;
B = d_tmp_vo2 ; ldb = cholesky_mo_num*nO;
C = d_g_vir; ldc = nV;
cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_tmp_vo2);
double* d_Y_oovv;
cudaMalloc((void**)&d_Y_oovv, nO*nO*nV*nV*sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nO*nO*nV ; n=nV; k=nV;
A = d_t2; lda = nO*nO*nV;
B = d_g_vir; ldb = nV;
C = d_Y_oovv; ldc = nO*nO*nV;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_g_vir);
alpha = 1.0;
beta = 1.0;
A = d_r2; lda = nO*nO;
B = d_Y_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_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_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
cudaFree(d_Y_oovv);
cublasGetMatrix(nO*nO, nV*nV, sizeof(double), d_r2, nO*nO, r2, nO*nO);
}

32
devel/ccsd_gpu/gpu_module.f90
View File

@ -4,23 +4,49 @@ module gpu_module
implicit none
interface
subroutine compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num, t1,tau,&
cc_space_v_vo_chol,cc_space_v_vv_chol, &
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_oooo, cc_space_v_vooo, cc_space_v_oovv, cc_space_v_vvoo, &
r2) bind(C)
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 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)
import c_int, c_double, c_char
character(c_char), value :: transa, transb