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Working on r1

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This commit is contained in:
Anthony Scemama 2024-07-02 17:22:41 +02:00
parent 2bead959d0
commit 447cdcd907
4 changed files with 182 additions and 114 deletions
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32
plugins/local/gpu_nvidia/gpu.c
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@ -149,7 +149,7 @@ void gpu_sdot(cublasHandle_t handle, const int64_t n, const float* x, const int6
void gpu_dgemv(cublasHandle_t handle, const char transa, const int64_t m, const int64_t n, const double alpha, void gpu_dgemv(cublasHandle_t handle, const char* transa, const int64_t m, const int64_t n, const double alpha,
const double* a, const int64_t lda, const double* x, const int64_t incx, const double beta, double* y, const int64_t incy) { const double* a, const int64_t lda, const double* x, const int64_t incx, const double beta, double* y, const int64_t incy) {
assert (handle != NULL); assert (handle != NULL);
@ -171,14 +171,14 @@ void gpu_dgemv(cublasHandle_t handle, const char transa, const int64_t m, const
assert ( (int64_t) incy_ == incy); assert ( (int64_t) incy_ == incy);
cublasOperation_t transa_ = CUBLAS_OP_N; cublasOperation_t transa_ = CUBLAS_OP_N;
if (transa == 'T' || transa == 't') transa_ = CUBLAS_OP_T; if (*transa == 'T' || *transa == 't') transa_ = CUBLAS_OP_T;
cublasDgemv(handle, transa_, m_, n_, &alpha, a, lda_, x, incx_, &beta, y, incy_); cublasDgemv(handle, transa_, m_, n_, &alpha, a, lda_, x, incx_, &beta, y, incy_);
} }
void gpu_sgemv(cublasHandle_t handle, const char transa, const int64_t m, const int64_t n, const float alpha, void gpu_sgemv(cublasHandle_t handle, const char* transa, const int64_t m, const int64_t n, const float alpha,
const float* a, const int64_t lda, const float* x, const int64_t incx, const float beta, float* y, const int64_t incy) { const float* a, const int64_t lda, const float* x, const int64_t incx, const float beta, float* y, const int64_t incy) {
assert (handle != NULL); assert (handle != NULL);
@ -200,13 +200,13 @@ void gpu_sgemv(cublasHandle_t handle, const char transa, const int64_t m, const
assert ( (int64_t) incy_ == incy); assert ( (int64_t) incy_ == incy);
cublasOperation_t transa_ = CUBLAS_OP_N; cublasOperation_t transa_ = CUBLAS_OP_N;
if (transa == 'T' || transa == 't') transa_ = CUBLAS_OP_T; if (*transa == 'T' || *transa == 't') transa_ = CUBLAS_OP_T;
cublasSgemv(handle, transa_, m_, n_, &alpha, a, lda_, x, incx_, &beta, y, incy_); cublasSgemv(handle, transa_, m_, n_, &alpha, a, lda_, x, incx_, &beta, y, incy_);
} }
void gpu_dgemm(cublasHandle_t handle, const char transa, const char transb, const int64_t m, const int64_t n, const int64_t k, const double alpha, void gpu_dgemm(cublasHandle_t handle, const char* transa, const char* transb, const int64_t m, const int64_t n, const int64_t k, const double alpha,
const double* a, const int64_t lda, const double* b, const int64_t ldb, const double beta, double* c, const int64_t ldc) { const double* a, const int64_t lda, const double* b, const int64_t ldb, const double beta, double* c, const int64_t ldc) {
assert (handle != NULL); assert (handle != NULL);
@ -231,15 +231,15 @@ void gpu_dgemm(cublasHandle_t handle, const char transa, const char transb, cons
cublasOperation_t transa_ = CUBLAS_OP_N; cublasOperation_t transa_ = CUBLAS_OP_N;
cublasOperation_t transb_ = CUBLAS_OP_N; cublasOperation_t transb_ = CUBLAS_OP_N;
if (transa == 'T' || transa == 't') transa_ = CUBLAS_OP_T; if (*transa == 'T' || *transa == 't') transa_ = CUBLAS_OP_T;
if (transb == 'T' || transb == 't') transb_ = CUBLAS_OP_T; if (*transb == 'T' || *transb == 't') transb_ = CUBLAS_OP_T;
cublasDgemm(handle, transa_, transb_, m_, n_, k_, &alpha, a, lda_, b, ldb_, &beta, c, ldc_); cublasDgemm(handle, transa_, transb_, m_, n_, k_, &alpha, a, lda_, b, ldb_, &beta, c, ldc_);
} }
void gpu_sgemm(cublasHandle_t handle, const char transa, const char transb, const int64_t m, const int64_t n, const int64_t k, const float alpha, void gpu_sgemm(cublasHandle_t handle, const char* transa, const char* transb, const int64_t m, const int64_t n, const int64_t k, const float alpha,
const float* a, const int64_t lda, const float* b, const int64_t ldb, const float beta, float* c, const int64_t ldc) { const float* a, const int64_t lda, const float* b, const int64_t ldb, const float beta, float* c, const int64_t ldc) {
assert (handle != NULL); assert (handle != NULL);
@ -264,14 +264,14 @@ void gpu_sgemm(cublasHandle_t handle, const char transa, const char transb, cons
cublasOperation_t transa_ = CUBLAS_OP_N; cublasOperation_t transa_ = CUBLAS_OP_N;
cublasOperation_t transb_ = CUBLAS_OP_N; cublasOperation_t transb_ = CUBLAS_OP_N;
if (transa == 'T' || transa == 't') transa_ = CUBLAS_OP_T; if (*transa == 'T' || *transa == 't') transa_ = CUBLAS_OP_T;
if (transb == 'T' || transb == 't') transb_ = CUBLAS_OP_T; if (*transb == 'T' || *transb == 't') transb_ = CUBLAS_OP_T;
cublasSgemm(handle, transa_, transb_, m_, n_, k_, &alpha, a, lda_, b, ldb_, &beta, c, ldc_); cublasSgemm(handle, transa_, transb_, m_, n_, k_, &alpha, a, lda_, b, ldb_, &beta, c, ldc_);
} }
void gpu_dgeam(cublasHandle_t handle, const char transa, const char transb, const int64_t m, const int64_t n, const double alpha, void gpu_dgeam(cublasHandle_t handle, const char* transa, const char* transb, const int64_t m, const int64_t n, const double alpha,
const double* a, const int64_t lda, const double beta, const double* b, const int64_t ldb, double* c, const int64_t ldc) { const double* a, const int64_t lda, const double beta, const double* b, const int64_t ldb, double* c, const int64_t ldc) {
assert (handle != NULL); assert (handle != NULL);
@ -293,15 +293,15 @@ void gpu_dgeam(cublasHandle_t handle, const char transa, const char transb, cons
cublasOperation_t transa_ = CUBLAS_OP_N; cublasOperation_t transa_ = CUBLAS_OP_N;
cublasOperation_t transb_ = CUBLAS_OP_N; cublasOperation_t transb_ = CUBLAS_OP_N;
if (transa == 'T' || transa == 't') transa_ = CUBLAS_OP_T; if (*transa == 'T' || *transa == 't') transa_ = CUBLAS_OP_T;
if (transb == 'T' || transb == 't') transb_ = CUBLAS_OP_T; if (*transb == 'T' || *transb == 't') transb_ = CUBLAS_OP_T;
cublasDgeam(handle, transa_, transb_, m_, n_, &alpha, a, lda_, &beta, b, ldb_, c, ldc_); cublasDgeam(handle, transa_, transb_, m_, n_, &alpha, a, lda_, &beta, b, ldb_, c, ldc_);
} }
void gpu_sgeam(cublasHandle_t handle, const char transa, const char transb, const int64_t m, const int64_t n, const float alpha, void gpu_sgeam(cublasHandle_t handle, const char* transa, const char* transb, const int64_t m, const int64_t n, const float alpha,
const float* a, const int64_t lda, const float beta, const float* b, const int64_t ldb, float* c, const int64_t ldc) { const float* a, const int64_t lda, const float beta, const float* b, const int64_t ldb, float* c, const int64_t ldc) {
assert (handle != NULL); assert (handle != NULL);
@ -323,8 +323,8 @@ void gpu_sgeam(cublasHandle_t handle, const char transa, const char transb, cons
cublasOperation_t transa_ = CUBLAS_OP_N; cublasOperation_t transa_ = CUBLAS_OP_N;
cublasOperation_t transb_ = CUBLAS_OP_N; cublasOperation_t transb_ = CUBLAS_OP_N;
if (transa == 'T' || transa == 't') transa_ = CUBLAS_OP_T; if (*transa == 'T' || *transa == 't') transa_ = CUBLAS_OP_T;
if (transb == 'T' || transb == 't') transb_ = CUBLAS_OP_T; if (*transb == 'T' || *transb == 't') transb_ = CUBLAS_OP_T;
cublasSgeam(handle, transa_, transb_, m_, n_, &alpha, a, lda_, &beta, b, ldb_, c, ldc_); cublasSgeam(handle, transa_, transb_, m_, n_, &alpha, a, lda_, &beta, b, ldb_, c, ldc_);

31
src/ccsd/ccsd_space_orb_sub.irp.f
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@ -20,8 +20,8 @@ subroutine run_ccsd_space_orb
type(gpu_double3) :: d_cc_space_v_oo_chol, d_cc_space_v_vo_chol type(gpu_double3) :: d_cc_space_v_oo_chol, d_cc_space_v_vo_chol
type(gpu_double3) :: d_cc_space_v_ov_chol, d_cc_space_v_vv_chol type(gpu_double3) :: d_cc_space_v_ov_chol, d_cc_space_v_vv_chol
type(gpu_double4) :: d_cc_space_v_oovv 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
double precision, allocatable :: all_err(:,:), all_t(:,:) double precision, allocatable :: all_err(:,:), all_t(:,:)
integer, allocatable :: list_occ(:), list_vir(:) integer, allocatable :: list_occ(:), list_vir(:)
@ -69,6 +69,7 @@ subroutine run_ccsd_space_orb
call gpu_upload(cc_space_f_oo, d_cc_space_f_oo) call gpu_upload(cc_space_f_oo, d_cc_space_f_oo)
call gpu_upload(cc_space_f_vo, d_cc_space_f_vo) call gpu_upload(cc_space_f_vo, d_cc_space_f_vo)
call gpu_upload(cc_space_f_ov, d_cc_space_f_ov)
call gpu_upload(cc_space_f_vv, d_cc_space_f_vv) call gpu_upload(cc_space_f_vv, d_cc_space_f_vv)
! FREE cc_space_f_oo ! FREE cc_space_f_oo
@ -92,6 +93,18 @@ subroutine run_ccsd_space_orb
! FREE cc_space_v_vv_chol ! FREE cc_space_v_vv_chol
endif endif
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_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)
! FREE cc_space_v_voov
! FREE cc_space_v_ovov
! FREE cc_space_v_oovo
call gpu_allocate(t2, nO,nO,nV,nV) call gpu_allocate(t2, nO,nO,nV,nV)
call gpu_allocate(r2, nO,nO,nV,nV) call gpu_allocate(r2, nO,nO,nV,nV)
call gpu_allocate(tau, nO,nO,nV,nV) call gpu_allocate(tau, nO,nO,nV,nV)
@ -185,7 +198,8 @@ subroutine run_ccsd_space_orb
call compute_H_vv_chol(nO,nV,tau_x,d_cc_space_f_vv, d_cc_space_v_ov_chol,H_vv) call compute_H_vv_chol(nO,nV,tau_x,d_cc_space_f_vv, d_cc_space_v_ov_chol,H_vv)
call compute_H_vo_chol(nO,nV,t1,d_cc_space_f_vo, d_cc_space_v_ov_chol,d_cc_space_v_vo_chol, H_vo) call compute_H_vo_chol(nO,nV,t1,d_cc_space_f_vo, d_cc_space_v_ov_chol,d_cc_space_v_vo_chol, H_vo)
call compute_r1_space_chol(nO,nV,t1%f,t2%f,tau%f,H_oo%F,H_vv%F,H_vo%F,r1%f,max_r1) 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%f,t2%f,tau%f,H_oo%F,H_vv%F,H_vo%F,r2%f,max_r2) call compute_r2_space_chol(nO,nV,t1%f,t2%f,tau%f,H_oo%F,H_vv%F,H_vo%F,r2%f,max_r2)
else else
call compute_H_oo(nO,nV,t1%f,t2%f,tau%f,H_oo%f) call compute_H_oo(nO,nV,t1%f,t2%f,tau%f,H_oo%f)
@ -292,8 +306,17 @@ subroutine run_ccsd_space_orb
call gpu_deallocate(d_cc_space_v_vo_chol) call gpu_deallocate(d_cc_space_v_vo_chol)
call gpu_deallocate(d_cc_space_v_vv_chol) call gpu_deallocate(d_cc_space_v_vv_chol)
endif endif
call gpu_deallocate(d_cc_space_f_vo)
call gpu_deallocate(d_cc_space_v_oovv) call gpu_deallocate(d_cc_space_v_oovv)
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_f_oo)
call gpu_deallocate(d_cc_space_f_vo)
call gpu_deallocate(d_cc_space_f_ov)
call gpu_deallocate(d_cc_space_f_vv)
call gpu_deallocate(t1) call gpu_deallocate(t1)
call gpu_deallocate(t2) call gpu_deallocate(t2)

176
src/ccsd/ccsd_space_orb_sub_chol.irp.f
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@ -199,59 +199,52 @@ end
! R1 ! R1
subroutine compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1) subroutine 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)
use gpu
implicit none implicit none
! in ! in
integer, intent(in) :: nO, nV integer, intent(in) :: nO, nV
double precision, intent(in) :: t1(nO,nV), t2(nO,nO,nV,nV), tau(nO,nO,nV,nV) type(gpu_double2), intent(in) :: t1, H_oo, H_vo, H_vv, d_cc_space_f_ov,d_cc_space_f_vo
double precision, intent(in) :: H_oo(nO,nO), H_vv(nV,nV), H_vo(nV,nO) type(gpu_double3), intent(in) :: d_cc_space_v_vo_chol, d_cc_space_v_vv_chol
type(gpu_double4), intent(in) :: t2, tau, d_cc_space_v_voov, d_cc_space_v_ovov, d_cc_space_v_oovo
! out ! out
double precision, intent(out) :: r1(nO,nV), max_r1 type(gpu_double2), intent(out) :: r1
double precision, intent(out) :: max_r1
! internal ! internal
integer :: u,i,j,beta,a,b integer :: u,i,j,beta,a,b
!$omp parallel & call gpu_copy(d_cc_space_f_ov, r1)
!$omp shared(nO,nV,r1,cc_space_f_ov) &
!$omp private(u,beta) &
!$omp default(none)
!$omp do
do beta = 1, nV
do u = 1, nO
r1(u,beta) = cc_space_f_ov(u,beta)
enddo
enddo
!$omp end do
!$omp end parallel
double precision, allocatable :: X_oo(:,:) type(gpu_double2) :: X_oo
allocate(X_oo(nO,nO)) call gpu_allocate(X_oo,nO,nO)
call dgemm('N','N', nO, nO, nV, &
-2d0, t1 , size(t1,1), &
cc_space_f_vo, size(cc_space_f_vo,1), &
0d0, X_oo , size(X_oo,1))
call dgemm('T','N', nO, nV, nO, & call gpu_dgemm(blas_handle, 'N','N', nO, nO, nV, &
1d0, X_oo, size(X_oo,2), & -2d0, t1%f(1,1), size(t1%f,1), &
t1 , size(t1,1), & d_cc_space_f_vo%f(1,1), size(d_cc_space_f_vo%f,1), &
1d0, r1 , size(r1,1)) 0d0, X_oo%f(1,1), size(X_oo%f,1))
deallocate(X_oo)
call dgemm('N','N', nO, nV, nV, & call gpu_dgemm(blas_handle, 'T','N', nO, nV, nO, &
1d0, t1 , size(t1,1), & 1d0, X_oo%f(1,1), size(X_oo%f,2), &
H_vv, size(H_vv,1), & t1%f(1,1) , size(t1%f,1), &
1d0, r1 , size(r1,1)) 1d0, r1%f(1,1) , size(r1%f,1))
call dgemm('N','N', nO, nV, nO, & call gpu_dgemm(blas_handle, 'N','N', nO, nV, nV, &
-1d0, H_oo, size(H_oo,1), & 1d0, t1%f(1,1) , size(t1%f,1), &
t1 , size(t1,1), & H_vv%f(1,1), size(H_vv%f,1), &
1d0, r1, size(r1,1)) 1d0, r1%f(1,1) , size(r1%f,1))
call gpu_dgemm(blas_handle, 'N','N', nO, nV, nO, &
-1d0, H_oo%f(1,1), size(H_oo%f,1), &
t1%f(1,1) , size(t1%f,1), &
1d0, r1%f(1,1), size(r1%f,1))
type(gpu_double4) :: X_voov
call gpu_allocate(X_voov, nV, nO, nO, nV)
double precision, allocatable :: X_voov(:,:,:,:)
allocate(X_voov(nV, nO, nO, nV))
!$omp parallel & !$omp parallel &
!$omp shared(nO,nV,X_voov,t2,t1) & !$omp shared(nO,nV,X_voov,t2,t1) &
@ -262,7 +255,7 @@ subroutine compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
do u = 1, nO do u = 1, nO
do i = 1, nO do i = 1, nO
do a = 1, nV do a = 1, nV
X_voov(a,i,u,beta) = 2d0 * t2(i,u,a,beta) - t2(u,i,a,beta) + t1(u,a) * t1(i,beta) X_voov%f(a,i,u,beta) = 2d0 * t2%f(i,u,a,beta) - t2%f(u,i,a,beta) + t1%f(u,a) * t1%f(i,beta)
enddo enddo
enddo enddo
enddo enddo
@ -270,18 +263,20 @@ subroutine compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
!$omp end do !$omp end do
!$omp end parallel !$omp end parallel
call dgemv('T', nV*nO, nO*nV, & call gpu_dgemv(blas_handle, 'T', nV*nO, nO*nV, &
1d0, X_voov, size(X_voov,1) * size(X_voov,2), & 1d0, X_voov%f(1,1,1,1), size(X_voov%f,1) * size(X_voov%f,2), &
H_vo , 1, & H_vo%f(1,1) , 1, &
1d0, r1 , 1) 1d0, r1%f(1,1) , 1)
deallocate(X_voov) call gpu_synchronize()
call gpu_deallocate(X_oo)
call gpu_deallocate(X_voov)
double precision, allocatable :: X_ovov(:,:,:,:) type(gpu_double4) :: X_ovov
allocate(X_ovov(nO, nV, nO, nV)) call gpu_allocate(X_ovov, nO, nV, nO, nV)
!$omp parallel & !$omp parallel &
!$omp shared(nO,nV,cc_space_v_ovov,cc_space_v_voov,X_ovov) & !$omp shared(nO,nV,d_cc_space_v_ovov,d_cc_space_v_voov,X_ovov) &
!$omp private(u,beta,i,a) & !$omp private(u,beta,i,a) &
!$omp default(none) !$omp default(none)
!$omp do !$omp do
@ -289,7 +284,7 @@ subroutine compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
do u = 1, nO do u = 1, nO
do a = 1, nv do a = 1, nv
do i = 1, nO do i = 1, nO
X_ovov(i,a,u,beta) = 2d0 * cc_space_v_voov(a,u,i,beta) - cc_space_v_ovov(u,a,i,beta) X_ovov%f(i,a,u,beta) = 2d0 * d_cc_space_v_voov%f(a,u,i,beta) - d_cc_space_v_ovov%f(u,a,i,beta)
enddo enddo
enddo enddo
enddo enddo
@ -297,17 +292,25 @@ subroutine compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
!$omp end do !$omp end do
!$omp end parallel !$omp end parallel
call dgemv('T', nO*nV, nO*nV, & ! call dgemv('T', nO*nV, nO*nV, &
1d0, X_ovov, size(X_ovov,1) * size(X_ovov,2), & ! 1d0, X_ovov%f, size(X_ovov%f,1) * size(X_ovov%f,2), &
t1 , 1, & ! t1%f, 1, &
1d0, r1 , 1) ! 1d0, r1%f, 1)
call gpu_dgemv(blas_handle, 'T', nO*nV, nO*nV, &
deallocate(X_ovov) 1d0, X_ovov%f(1,1,1,1), size(X_ovov%f,1) * size(X_ovov%f,2), &
t1%f(1,1), 1, &
1d0, r1%f(1,1), 1)
integer :: iblock, block_size, nVmax integer :: iblock, block_size, nVmax
double precision, allocatable :: W_vvov(:,:,:,:), W_vvov_tmp(:,:,:,:), T_vvoo(:,:,:,:) type(gpu_double4) :: W_vvov, W_vvov_tmp, T_vvoo
block_size = 16 block_size = 16
allocate(W_vvov(nV,nV,nO,block_size), W_vvov_tmp(nV,nO,nV,block_size), T_vvoo(nV,nV,nO,nO)) call gpu_allocate(W_vvov,nV, nV,nO,block_size)
call gpu_allocate(W_vvov_tmp, nV,nO,nV,block_size)
call gpu_allocate(T_vvoo, nV,nV,nO,nO)
call gpu_synchronize()
call gpu_deallocate(X_ovov)
!$omp parallel & !$omp parallel &
!$omp private(u,i,b,a) & !$omp private(u,i,b,a) &
@ -317,7 +320,7 @@ subroutine compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
do i = 1, nO do i = 1, nO
do b = 1, nV do b = 1, nV
do a = 1, nV do a = 1, nV
T_vvoo(a,b,i,u) = tau(i,u,a,b) T_vvoo%f(a,b,i,u) = tau%f(i,u,a,b)
enddo enddo
enddo enddo
enddo enddo
@ -328,11 +331,12 @@ subroutine compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
do iblock = 1, nV, block_size do iblock = 1, nV, block_size
nVmax = min(block_size,nV-iblock+1) nVmax = min(block_size,nV-iblock+1)
call dgemm('T','N', nV*nO, nV*nVmax, cholesky_mo_num, 1.d0, & call gpu_dgemm(blas_handle, 'T','N', nV*nO, nV*nVmax, cholesky_mo_num, 1.d0, &
cc_space_v_vo_chol , cholesky_mo_num, & d_cc_space_v_vo_chol%f(1,1,1) , cholesky_mo_num, &
cc_space_v_vv_chol(1,1,iblock), cholesky_mo_num, & d_cc_space_v_vv_chol%f(1,1,iblock), cholesky_mo_num, &
0.d0, W_vvov_tmp, nV*nO) 0.d0, W_vvov_tmp%f(1,1,1,1), nV*nO)
call gpu_synchronize()
!$omp parallel & !$omp parallel &
!$omp private(b,i,a,beta) & !$omp private(b,i,a,beta) &
!$omp default(shared) !$omp default(shared)
@ -341,7 +345,7 @@ subroutine compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
!$omp do !$omp do
do b = 1, nV do b = 1, nV
do a = 1, nV do a = 1, nV
W_vvov(a,b,i,beta) = 2d0 * W_vvov_tmp(a,i,b,beta) - W_vvov_tmp(b,i,a,beta) W_vvov%f(a,b,i,beta) = 2d0 * W_vvov_tmp%f(a,i,b,beta) - W_vvov_tmp%f(b,i,a,beta)
enddo enddo
enddo enddo
!$omp end do nowait !$omp end do nowait
@ -350,20 +354,22 @@ subroutine compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
!$omp barrier !$omp barrier
!$omp end parallel !$omp end parallel
call dgemm('T','N',nO,nVmax,nO*nV*nV, & call gpu_dgemm(blas_handle, 'T','N',nO,nVmax,nO*nV*nV, &
1d0, T_vvoo, nV*nV*nO, & 1d0, T_vvoo%f(1,1,1,1), nV*nV*nO, &
W_vvov, nO*nV*nV, & W_vvov%f(1,1,1,1), nO*nV*nV, &
1d0, r1(1,iblock), nO) 1d0, r1%f(1,iblock), nO)
enddo enddo
deallocate(W_vvov,T_vvoo) call gpu_synchronize()
call gpu_deallocate(W_vvov)
call gpu_deallocate(T_vvoo)
double precision, allocatable :: W_oovo(:,:,:,:) type(gpu_double4) :: W_oovo
allocate(W_oovo(nO,nO,nV,nO)) call gpu_allocate(W_oovo, nO,nO,nV,nO)
!$omp parallel & !$omp parallel &
!$omp shared(nO,nV,cc_space_v_oovo,W_oovo) & !$omp shared(nO,nV,d_cc_space_v_oovo,W_oovo) &
!$omp private(u,a,i,j) & !$omp private(u,a,i,j) &
!$omp default(none) !$omp default(none)
do u = 1, nO do u = 1, nO
@ -371,8 +377,7 @@ subroutine compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
do a = 1, nV do a = 1, nV
do j = 1, nO do j = 1, nO
do i = 1, nO do i = 1, nO
! W_oovo(i,j,a,u) = 2d0 * cc_space_v_vooo(a,u,i,j) - cc_space_v_vooo(a,u,j,i) W_oovo%f(i,j,a,u) = 2d0 * d_cc_space_v_oovo%f(i,j,a,u) - d_cc_space_v_oovo%f(j,i,a,u)
W_oovo(i,j,a,u) = 2d0 * cc_space_v_oovo(i,j,a,u) - cc_space_v_oovo(j,i,a,u)
enddo enddo
enddo enddo
enddo enddo
@ -380,33 +385,22 @@ subroutine compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
enddo enddo
!$omp end parallel !$omp end parallel
call dgemm('T','N', nO, nV, nO*nO*nV, & ! Change the sign for consistency with the code in spin orbitals
-1d0, W_oovo, size(W_oovo,1) * size(W_oovo,2) * size(W_oovo,3), & call gpu_dgemm(blas_handle, 'T','N', nO, nV, nO*nO*nV, &
tau , size(tau,1) * size(tau,2) * size(tau,3), & 1d0, W_oovo%f(1,1,1,1), size(W_oovo%f,1) * size(W_oovo%f,2) * size(W_oovo%f,3), &
1d0, r1 , size(r1,1)) tau%f(1,1,1,1), size(tau%f,1) * size(tau%f,2) * size(tau%f,3), &
-1d0, r1%f(1,1), size(r1%f,1))
deallocate(W_oovo) call gpu_synchronize()
call gpu_deallocate(W_oovo)
max_r1 = 0d0 max_r1 = 0d0
do a = 1, nV do a = 1, nV
do i = 1, nO do i = 1, nO
max_r1 = max(dabs(r1(i,a)), max_r1) max_r1 = max(dabs(r1%f(i,a)), max_r1)
enddo enddo
enddo enddo
! Change the sign for consistency with the code in spin orbitals
!$omp parallel &
!$omp shared(nO,nV,r1) &
!$omp private(a,i) &
!$omp default(none)
!$omp do
do a = 1, nV
do i = 1, nO
r1(i,a) = -r1(i,a)
enddo
enddo
!$omp end do
!$omp end parallel
end end

57
src/gpu/gpu_module.F90
View File

@ -136,7 +136,7 @@ module gpu
type(c_ptr), value, intent(in) :: handle type(c_ptr), value, intent(in) :: handle
integer(c_int64_t), value :: n, incx, incy integer(c_int64_t), value :: n, incx, incy
type(c_ptr), intent(in), value :: dx, dy type(c_ptr), intent(in), value :: dx, dy
real(c_float), intent(out) :: res real(c_float), intent(out) :: res
end subroutine end subroutine
subroutine gpu_dgeam_c(handle, transa, transb, m, n, alpha, a, lda, beta, & subroutine gpu_dgeam_c(handle, transa, transb, m, n, alpha, a, lda, beta, &
@ -145,7 +145,7 @@ module gpu
type(c_ptr), value, intent(in) :: handle type(c_ptr), value, intent(in) :: handle
character(c_char), intent(in), value :: transa, transb character(c_char), intent(in), value :: transa, transb
integer(c_int64_t), intent(in), value :: m, n, lda, ldb, ldc integer(c_int64_t), intent(in), value :: m, n, lda, ldb, ldc
real(c_double), intent(in), value :: alpha, beta real(c_double), intent(in), value :: alpha, beta
type(c_ptr), value :: a, b, c type(c_ptr), value :: a, b, c
end subroutine end subroutine
@ -155,10 +155,31 @@ module gpu
type(c_ptr), value, intent(in) :: handle type(c_ptr), value, intent(in) :: handle
character(c_char), intent(in), value :: transa, transb character(c_char), intent(in), value :: transa, transb
integer(c_int64_t), intent(in), value :: m, n, lda, ldb, ldc integer(c_int64_t), intent(in), value :: m, n, lda, ldb, ldc
real(c_float), intent(in), value :: alpha, beta real(c_float), intent(in), value :: alpha, beta
real(c_float) :: a, b, c real(c_float) :: a, b, c
end subroutine end subroutine
subroutine gpu_dgemv_c(handle, transa, m, n, alpha, a, lda, &
x, incx, beta, y, incy) bind(C, name='gpu_dgemv')
import
type(c_ptr), value, intent(in) :: handle
character(c_char), intent(in) :: transa
integer(c_int64_t), intent(in), value :: m, n, lda, incx, incy
real(c_double), intent(in), value :: alpha, beta
real(c_double) :: a, x, y
end subroutine
subroutine gpu_sgemv_c(handle, transa, m, n, alpha, a, lda, &
x, incx, beta, y, incy) bind(C, name='gpu_sgemv')
import
type(c_ptr), value, intent(in) :: handle
character(c_char), intent(in) :: transa
integer(c_int64_t), intent(in), value :: m, n, lda, incx, incy
real(c_float), intent(in), value :: alpha, beta
real(c_float) :: a, x, y
end subroutine
subroutine gpu_dgemm_c(handle, transa, transb, m, n, k, alpha, a, lda, & subroutine gpu_dgemm_c(handle, transa, transb, m, n, k, alpha, a, lda, &
b, ldb, beta, c, ldc) bind(C, name='gpu_dgemm') b, ldb, beta, c, ldc) bind(C, name='gpu_dgemm')
import import
@ -625,6 +646,36 @@ subroutine gpu_dgeam_64(handle, transa, transb, m, n, alpha, a, lda, beta, &
end subroutine end subroutine
! gemv
! ----
subroutine gpu_dgemv(handle, transa, m, n, alpha, a, lda, &
x, incx, beta, y, incy)
! use gpu
type(gpu_blas), intent(in) :: handle
character, intent(in) :: transa
integer*4, intent(in) :: m, n, lda, incx, incy
double precision, intent(in) :: alpha, beta
double precision :: a, x, y
call gpu_dgemv_c(handle%c, transa, int(m,c_int64_t), int(n,c_int64_t), &
alpha, a, int(lda,c_int64_t), &
x, int(incx,c_int64_t), beta, y, int(incy,c_int64_t))
end subroutine
subroutine gpu_dgemv_64(handle, transa, m, n, alpha, a, lda, &
x, incx, beta, y, incy)
! use gpu
type(gpu_blas), intent(in) :: handle
character, intent(in) :: transa
integer*8, intent(in) :: m, n, lda, incx, incy
double precision, intent(in) :: alpha, beta
double precision :: a, x, y
call gpu_dgemv_c(handle%c, transa, int(m,c_int64_t), int(n,c_int64_t), &
alpha, a, int(lda,c_int64_t), &
x, int(incx,c_int64_t), beta, y, int(incy,c_int64_t))
end subroutine
! gemm ! gemm
! ---- ! ----