LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-27 12:57:24 +02:00
Code Releases Activity

Finished r1
Some checks failed
continuous-integration/drone/push Build is failing
Details

Browse Source
This commit is contained in:
Anthony Scemama 2024-07-03 18:24:13 +02:00
parent d686972988
commit 7ceb8fdcca
5 changed files with 162 additions and 204 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

41
plugins/local/gpu_nvidia/gpu.c
View File

@ -116,11 +116,6 @@ void gpu_ddot(cublasHandle_t handle, const int64_t n, const double* x, const int
assert ( (int64_t) incy_ == incy);
cublasStatus_t rc = cublasDdot(handle, n_, x, incx_, y, incy_, result);
/*
double alpha = 1.0;
double beta = 0.0;
cublasStatus_t rc = cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, 1, 1, n_, &alpha, x, 1, y, n_, &beta, &result_, 1);
*/
assert (rc == CUBLAS_STATUS_SUCCESS);
}
@ -149,8 +144,8 @@ 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,
const double* a, const int64_t lda, const double* x, const int64_t incx, const double beta, double* y, const int64_t incy) {
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) {
assert (handle != NULL);
@ -173,13 +168,13 @@ void gpu_dgemv(cublasHandle_t handle, const char* transa, const int64_t m, const
cublasOperation_t transa_ = CUBLAS_OP_N;
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,
const float* a, const int64_t lda, const float* x, const int64_t incx, const float beta, float* y, const int64_t incy) {
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) {
assert (handle != NULL);
@ -202,12 +197,12 @@ void gpu_sgemv(cublasHandle_t handle, const char* transa, const int64_t m, const
cublasOperation_t transa_ = CUBLAS_OP_N;
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,
const double* a, const int64_t lda, const double* b, const int64_t ldb, const double beta, double* c, const int64_t ldc) {
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) {
assert (handle != NULL);
@ -234,13 +229,13 @@ void gpu_dgemm(cublasHandle_t handle, const char* transa, const char* transb, co
if (*transa == 'T' || *transa == 't') transa_ = 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,
const float* a, const int64_t lda, const float* b, const int64_t ldb, const float beta, float* c, const int64_t 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,
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);
@ -267,12 +262,12 @@ void gpu_sgemm(cublasHandle_t handle, const char* transa, const char* transb, co
if (*transa == 'T' || *transa == 't') transa_ = 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,
const double* a, const int64_t lda, const double beta, const double* b, const int64_t ldb, double* c, const int64_t ldc) {
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) {
assert (handle != NULL);
/* Convert to int */
@ -296,13 +291,13 @@ void gpu_dgeam(cublasHandle_t handle, const char* transa, const char* transb, co
if (*transa == 'T' || *transa == 't') transa_ = 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,
const float* a, const int64_t lda, const float beta, const float* b, const int64_t ldb, float* c, const int64_t ldc) {
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) {
assert (handle != NULL);
/* Convert to int */
@ -326,6 +321,6 @@ void gpu_sgeam(cublasHandle_t handle, const char* transa, const char* transb, co
if (*transa == 'T' || *transa == 't') transa_ = 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_);
}

112
plugins/local/gpu_x86/gpu.c
View File

@ -124,8 +124,8 @@ void gpu_sdot(void* handle, const int64_t n, const float* x, const int64_t incx,
void dgemv_(const char* transa, const int32_t* m, const int32_t* n, const double* alpha,
const double* a, const int32_t* lda, const double* x, const int32_t* incx, const double* beta, double* y, const int32_t* incy);
void gpu_dgemv(void* 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) {
void gpu_dgemv(void* 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) {
assert (handle != NULL);
@ -145,15 +145,15 @@ void gpu_dgemv(void* handle, const char* transa, const int64_t m, const int64_t
assert ( (int64_t) incx_ == incx);
assert ( (int64_t) incy_ == incy);
dgemv_(transa, &m_, &n_, &alpha, a, &lda_, x, &incx_, &beta, y, &incy_);
dgemv_(transa, &m_, &n_, alpha, a, &lda_, x, &incx_, beta, y, &incy_);
}
void sgemv_(const char* transa, const int32_t* m, const int32_t* n, const float* alpha,
const float* a, const int32_t* lda, const float* x, const int32_t* incx, const float* beta, float* y, const int32_t* incy);
void gpu_sgemv(void* 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) {
void gpu_sgemv(void* 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) {
assert (handle != NULL);
@ -173,15 +173,15 @@ void gpu_sgemv(void* handle, const char* transa, const int64_t m, const int64_t
assert ( (int64_t) incx_ == incx);
assert ( (int64_t) incy_ == incy);
sgemv_(transa, &m_, &n_, &alpha, a, &lda_, x, &incx_, &beta, y, &incy_);
sgemv_(transa, &m_, &n_, alpha, a, &lda_, x, &incx_, beta, y, &incy_);
}
void dgemm_(const char* transa, const char* transb, const int32_t* m, const int32_t* n, const int32_t* k, const double* alpha,
const double* a, const int32_t* lda, const double* b, const int32_t* ldb, const double* beta, double* c, const int32_t* ldc);
void gpu_dgemm(void* 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) {
void gpu_dgemm(void* 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) {
assert (handle != NULL);
@ -203,7 +203,7 @@ void gpu_dgemm(void* handle, const char* transa, const char* transb, const int64
assert ( (int64_t) ldb_ == ldb);
assert ( (int64_t) ldc_ == ldc);
dgemm_(transa, transb, &m_, &n_, &k_, &alpha, a, &lda_, b, &ldb_, &beta, c, &ldc_);
dgemm_(transa, transb, &m_, &n_, &k_, alpha, a, &lda_, b, &ldb_, beta, c, &ldc_);
}
@ -211,8 +211,8 @@ void gpu_dgemm(void* handle, const char* transa, const char* transb, const int64
void sgemm_(const char* transa, const char* transb, const int32_t* m, const int32_t* n, const int32_t* k, const float* alpha,
const float* a, const int32_t* lda, const float* b, const int32_t* ldb, const float* beta, float* c, const int32_t* ldc);
void gpu_sgemm(void* 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) {
void gpu_sgemm(void* 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) {
assert (handle != NULL);
@ -234,12 +234,12 @@ void gpu_sgemm(void* handle, const char* transa, const char* transb, const int64
assert ( (int64_t) ldb_ == ldb);
assert ( (int64_t) ldc_ == ldc);
sgemm_(transa, transb, &m_, &n_, &k_, &alpha, a, &lda_, b, &ldb_, &beta, c, &ldc_);
sgemm_(transa, transb, &m_, &n_, &k_, alpha, a, &lda_, b, &ldb_, beta, c, &ldc_);
}
void gpu_dgeam(void* 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) {
void gpu_dgeam(void* 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) {
assert (handle != NULL);
if ( (*transa == 'N' && *transb == 'N') ||
@ -247,19 +247,19 @@ void gpu_dgeam(void* handle, const char* transa, const char* transb, const int64
(*transa == 'N' && *transb == 'n') ||
(*transa == 'n' && *transb == 'n') ) {
if (alpha == 0.) {
if (*alpha == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = beta * b[j*ldb+i];
c[j*ldc+i] = *beta * b[j*ldb+i];
}
}
} else if (beta == 0.) {
} else if (*beta == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = alpha * a[j*lda+i];
c[j*ldc+i] = *alpha * a[j*lda+i];
}
}
@ -267,7 +267,7 @@ void gpu_dgeam(void* handle, const char* transa, const char* transb, const int64
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = alpha * a[j*lda+i] + beta * b[j*ldb+i];
c[j*ldc+i] = *alpha * a[j*lda+i] + *beta * b[j*ldb+i];
}
}
@ -278,19 +278,19 @@ void gpu_dgeam(void* handle, const char* transa, const char* transb, const int64
(*transa == 'N' && *transb == 't') ||
(*transa == 'n' && *transb == 't') ) {
if (alpha == 0.) {
if (*alpha == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = beta * b[i*ldb+j];
c[j*ldc+i] = *beta * b[i*ldb+j];
}
}
} else if (beta == 0.) {
} else if (*beta == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = alpha * a[j*lda+i];
c[j*ldc+i] = *alpha * a[j*lda+i];
}
}
@ -298,7 +298,7 @@ void gpu_dgeam(void* handle, const char* transa, const char* transb, const int64
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = alpha * a[j*lda+i] + beta * b[i*ldb+j];
c[j*ldc+i] = *alpha * a[j*lda+i] + *beta * b[i*ldb+j];
}
}
@ -309,19 +309,19 @@ void gpu_dgeam(void* handle, const char* transa, const char* transb, const int64
(*transa == 'T' && *transb == 'n') ||
(*transa == 't' && *transb == 'n') ) {
if (alpha == 0.) {
if (*alpha == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = beta * b[j*ldb+i];
c[j*ldc+i] = *beta * b[j*ldb+i];
}
}
} else if (beta == 0.) {
} else if (*beta == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = alpha * a[i*lda+j];
c[j*ldc+i] = *alpha * a[i*lda+j];
}
}
@ -329,7 +329,7 @@ void gpu_dgeam(void* handle, const char* transa, const char* transb, const int64
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = alpha * a[i*lda+j] + beta * b[j*ldb+i];
c[j*ldc+i] = *alpha * a[i*lda+j] + *beta * b[j*ldb+i];
}
}
@ -340,19 +340,19 @@ void gpu_dgeam(void* handle, const char* transa, const char* transb, const int64
(*transa == 'T' && *transb == 't') ||
(*transa == 't' && *transb == 't') ) {
if (alpha == 0.) {
if (*alpha == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = beta * b[i*ldb+j];
c[j*ldc+i] = *beta * b[i*ldb+j];
}
}
} else if (beta == 0.) {
} else if (*beta == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = alpha * a[i*lda+j];
c[j*ldc+i] = *alpha * a[i*lda+j];
}
}
@ -360,7 +360,7 @@ void gpu_dgeam(void* handle, const char* transa, const char* transb, const int64
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = alpha * a[i*lda+j] + beta * b[i*ldb+j];
c[j*ldc+i] = *alpha * a[i*lda+j] + *beta * b[i*ldb+j];
}
}
@ -370,8 +370,8 @@ void gpu_dgeam(void* handle, const char* transa, const char* transb, const int64
}
void gpu_sgeam(void* 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) {
void gpu_sgeam(void* 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) {
assert (handle != NULL);
if ( (*transa == 'N' && *transb == 'N') ||
@ -379,19 +379,19 @@ void gpu_sgeam(void* handle, const char* transa, const char* transb, const int64
(*transa == 'N' && *transb == 'n') ||
(*transa == 'n' && *transb == 'n') ) {
if (alpha == 0.) {
if (*alpha == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = beta * b[j*ldb+i];
c[j*ldc+i] = *beta * b[j*ldb+i];
}
}
} else if (beta == 0.) {
} else if (*beta == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = alpha * a[j*lda+i];
c[j*ldc+i] = *alpha * a[j*lda+i];
}
}
@ -399,7 +399,7 @@ void gpu_sgeam(void* handle, const char* transa, const char* transb, const int64
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = alpha * a[j*lda+i] + beta * b[j*ldb+i];
c[j*ldc+i] = *alpha * a[j*lda+i] + *beta * b[j*ldb+i];
}
}
@ -410,19 +410,19 @@ void gpu_sgeam(void* handle, const char* transa, const char* transb, const int64
(*transa == 'N' && *transb == 't') ||
(*transa == 'n' && *transb == 't') ) {
if (alpha == 0.) {
if (*alpha == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = beta * b[i*ldb+j];
c[j*ldc+i] = *beta * b[i*ldb+j];
}
}
} else if (beta == 0.) {
} else if (*beta == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = alpha * a[j*lda+i];
c[j*ldc+i] = *alpha * a[j*lda+i];
}
}
@ -430,7 +430,7 @@ void gpu_sgeam(void* handle, const char* transa, const char* transb, const int64
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = alpha * a[j*lda+i] + beta * b[i*ldb+j];
c[j*ldc+i] = *alpha * a[j*lda+i] + *beta * b[i*ldb+j];
}
}
@ -441,19 +441,19 @@ void gpu_sgeam(void* handle, const char* transa, const char* transb, const int64
(*transa == 'T' && *transb == 'n') ||
(*transa == 't' && *transb == 'n') ) {
if (alpha == 0.) {
if (*alpha == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = beta * b[j*ldb+i];
c[j*ldc+i] = *beta * b[j*ldb+i];
}
}
} else if (beta == 0.) {
} else if (*beta == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = alpha * a[i*lda+j];
c[j*ldc+i] = *alpha * a[i*lda+j];
}
}
@ -461,7 +461,7 @@ void gpu_sgeam(void* handle, const char* transa, const char* transb, const int64
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = alpha * a[i*lda+j] + beta * b[j*ldb+i];
c[j*ldc+i] = *alpha * a[i*lda+j] + *beta * b[j*ldb+i];
}
}
@ -472,19 +472,19 @@ void gpu_sgeam(void* handle, const char* transa, const char* transb, const int64
(*transa == 'T' && *transb == 't') ||
(*transa == 't' && *transb == 't') ) {
if (alpha == 0.) {
if (*alpha == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = beta * b[i*ldb+j];
c[j*ldc+i] = *beta * b[i*ldb+j];
}
}
} else if (beta == 0.) {
} else if (*beta == 0.) {
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = alpha * a[i*lda+j];
c[j*ldc+i] = *alpha * a[i*lda+j];
}
}
@ -492,7 +492,7 @@ void gpu_sgeam(void* handle, const char* transa, const char* transb, const int64
for (int64_t j=0 ; j<n ; ++j) {
for (int64_t i=0 ; i<m ; ++i) {
c[j*ldc+i] = alpha * a[i*lda+j] + beta * b[i*ldb+j];
c[j*ldc+i] = *alpha * a[i*lda+j] + *beta * b[i*ldb+j];
}
}

169
src/ccsd/ccsd_space_orb_sub_chol.irp.f
View File

@ -217,21 +217,18 @@ subroutine compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1,d_cc_s
! internal
integer :: u,i,j,beta,a,b
call gpu_copy(d_cc_space_f_ov, r1)
type(gpu_stream) :: stream(nV)
do a=1,nV
call gpu_stream_create(stream(a))
enddo
type(gpu_double2) :: X_oo
call gpu_allocate(X_oo,nO,nO)
call gpu_dgemm(blas_handle, 'N','N', nO, nO, nV, &
-2d0, t1%f(1,1), size(t1%f,1), &
d_cc_space_f_vo%f(1,1), size(d_cc_space_f_vo%f,1), &
0d0, X_oo%f(1,1), size(X_oo%f,1))
call gpu_dgemm(blas_handle, 'T','N', nO, nV, nO, &
1d0, X_oo%f(1,1), size(X_oo%f,2), &
t1%f(1,1) , size(t1%f,1), &
1d0, r1%f(1,1) , size(r1%f,1))
call gpu_copy(d_cc_space_f_ov, r1)
call gpu_set_stream(blas_handle, stream(1))
call gpu_dgemm(blas_handle, 'N','N', nO, nV, nV, &
1d0, t1%f(1,1) , size(t1%f,1), &
H_vv%f(1,1), size(H_vv%f,1), &
@ -242,35 +239,32 @@ subroutine compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1,d_cc_s
t1%f(1,1) , size(t1%f,1), &
1d0, r1%f(1,1), size(r1%f,1))
call gpu_set_stream(blas_handle, stream(nV))
call gpu_dgemm(blas_handle, 'N','N', nO, nO, nV, &
-2d0, t1%f(1,1), size(t1%f,1), &
d_cc_space_f_vo%f(1,1), size(d_cc_space_f_vo%f,1), &
0d0, X_oo%f(1,1), size(X_oo%f,1))
call gpu_synchronize()
call gpu_set_stream(blas_handle, gpu_default_stream)
call gpu_dgemm(blas_handle, 'T','N', nO, nV, nO, &
1d0, X_oo%f(1,1), size(X_oo%f,2), &
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)
type(gpu_stream) :: stream(nV)
do a=1,nV
call gpu_stream_create(stream(a))
enddo
call gpu_synchronize()
! do i=1,nO
! do beta=1,nV
! call gpu_set_stream(blas_handle, stream(beta))
! call gpu_dgeam(blas_handle, 'T', 'T', nV, nO, -1.d0, t2%f(1,i,1,beta), &
! nO*nO, t1%f(i,beta), t1%f(1,1), nO, X_voov%f(1,i,1,beta), nV)
! enddo
! enddo
do beta = 1, nV
do u = 1, nO
do i=1,nO
do a = 1, nV
X_voov%f(a,i,u,beta) = - t2%f(u,i,a,beta) + t1%f(u,a) * t1%f(i,beta)
do beta=1,nV
call gpu_set_stream(blas_handle, stream(beta))
call gpu_dgeam(blas_handle, 'T', 'T', nV, nO, -1.d0, t2%f(1,i,1,beta), &
nO*nO, t1%f(i,beta), t1%f(1,1), nO, X_voov%f(1,i,1,beta), nV*nO)
enddo
enddo
enddo
enddo
call gpu_synchronize()
do beta=1,nV
call gpu_set_stream(blas_handle, stream(beta))
@ -279,9 +273,8 @@ subroutine compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1,d_cc_s
enddo
call gpu_synchronize()
do a=1,nV
call gpu_stream_destroy(stream(a))
enddo
call gpu_deallocate(X_oo)
call gpu_set_stream(blas_handle, gpu_default_stream)
call gpu_dgemv(blas_handle, 'T', nV*nO, nO*nV, &
@ -289,65 +282,38 @@ subroutine compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1,d_cc_s
H_vo%f(1,1) , 1, &
1d0, r1%f(1,1) , 1)
call gpu_synchronize()
call gpu_deallocate(X_oo)
call gpu_deallocate(X_voov)
type(gpu_double4) :: X_ovov
call gpu_allocate(X_ovov, nO, nV, nO, nV)
!$omp parallel &
!$omp shared(nO,nV,d_cc_space_v_ovov,d_cc_space_v_voov,X_ovov) &
!$omp private(u,beta,i,a) &
!$omp default(none)
!$omp do
do beta = 1, nV
call gpu_set_stream(blas_handle, stream(beta))
do u=1,nO
do a = 1, nv
do i = 1, nO
X_ovov%f(i,a,u,beta) = 2d0 * d_cc_space_v_voov%f(a,u,i,beta) - d_cc_space_v_ovov%f(u,a,i,beta)
call gpu_dgeam(blas_handle, 'N', 'T', nO, nV, -1.d0, d_cc_space_v_ovov%f(1,1,u,beta), &
nO, 2.d0, d_cc_space_v_voov%f(1,u,1,beta), nV*nO, X_ovov%f(1,1,u,beta), nO)
enddo
enddo
enddo
enddo
!$omp end do
!$omp end parallel
! call dgemv('T', nO*nV, nO*nV, &
! 1d0, X_ovov%f, size(X_ovov%f,1) * size(X_ovov%f,2), &
! t1%f, 1, &
! 1d0, r1%f, 1)
call gpu_set_stream(blas_handle, gpu_default_stream)
call gpu_synchronize()
call gpu_deallocate(X_voov)
call gpu_dgemv(blas_handle, 'T', nO*nV, nO*nV, &
1d0, X_ovov%f(1,1,1,1), size(X_ovov%f,1) * size(X_ovov%f,2), &
t1%f(1,1), 1, &
1d0, r1%f(1,1), 1)
integer :: iblock, block_size, nVmax
type(gpu_double4) :: W_vvov, W_vvov_tmp, T_vvoo
block_size = 16
call gpu_allocate(W_vvov,nV, nV,nO,block_size)
call gpu_allocate(W_vvov_tmp, nV,nO,nV,block_size)
call gpu_allocate(T_vvoo, nV,nV,nO,nO)
call gpu_synchronize()
call gpu_deallocate(X_ovov)
call gpu_dgeam(blas_handle, 'T', 'N', nV*nV, nO*nO, 1.d0, tau%f(1,1,1,1), &
nO*nO, 0.d0, T_vvoo%f(1,1,1,1), nV*nV, T_vvoo%f(1,1,1,1), nV*nV)
!$omp parallel &
!$omp private(u,i,b,a) &
!$omp default(shared)
!$omp do
do u = 1, nO
do i = 1, nO
do b = 1, nV
do a = 1, nV
T_vvoo%f(a,b,i,u) = tau%f(i,u,a,b)
enddo
enddo
enddo
enddo
!$omp end do
!$omp end parallel
call gpu_allocate(W_vvov,nV, nV,nO,block_size)
call gpu_allocate(W_vvov_tmp, nV,nO,nV,block_size)
do iblock = 1, nV, block_size
nVmax = min(block_size,nV-iblock+1)
@ -358,22 +324,22 @@ subroutine compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1,d_cc_s
0.d0, W_vvov_tmp%f(1,1,1,1), nV*nO)
call gpu_synchronize()
!$omp parallel &
!$omp private(b,i,a,beta) &
!$omp default(shared)
do beta = 1, nVmax
do i = 1, nO
!$omp do
do b=1,nV
do a = 1, nV
W_vvov%f(a,b,i,beta) = 2d0 * W_vvov_tmp%f(a,i,b,beta) - W_vvov_tmp%f(b,i,a,beta)
call gpu_set_stream(blas_handle, stream(b))
do i=1,nO
call gpu_dgeam(blas_handle, 'N', 'N', nV, nVmax, 2.d0, W_vvov_tmp%f(1,i,b,1), &
nV*nO*nV, 0.d0, W_vvov_tmp%f(1,i,b,1), nV*nO*nV, W_vvov%f(1,b,i,1), nV*nV*nO)
enddo
enddo
!$omp end do nowait
call gpu_synchronize()
do beta = 1, nVmax
call gpu_set_stream(blas_handle, stream(beta))
call gpu_dgeam(blas_handle, 'N', 'T', nV, nV*nO, 1.d0, W_vvov%f(1,1,1,beta), &
nV, -1.d0, W_vvov_tmp%f(1,1,1,beta), nV*nO, W_vvov%f(1,1,1,beta), nV)
enddo
enddo
!$omp barrier
!$omp end parallel
call gpu_synchronize()
call gpu_dgemm(blas_handle, 'T','N',nO,nVmax,nO*nV*nV, &
1d0, T_vvoo%f(1,1,1,1), nV*nV*nO, &
@ -381,30 +347,24 @@ subroutine compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1,d_cc_s
1d0, r1%f(1,iblock), nO)
enddo
call gpu_synchronize()
call gpu_deallocate(W_vvov)
call gpu_deallocate(T_vvoo)
call gpu_deallocate(X_ovov)
type(gpu_double4) :: W_oovo
call gpu_allocate(W_oovo, nO,nO,nV,nO)
!$omp parallel &
!$omp shared(nO,nV,d_cc_space_v_oovo,W_oovo) &
!$omp private(u,a,i,j) &
!$omp default(none)
do u = 1, nO
!$omp do
do a = 1, nV
do j = 1, nO
do i = 1, nO
W_oovo%f(i,j,a,u) = 2d0 * d_cc_space_v_oovo%f(i,j,a,u) - d_cc_space_v_oovo%f(j,i,a,u)
call gpu_set_stream(blas_handle, stream(a))
call gpu_dgeam(blas_handle, 'N', 'T', nO, nO, 2.d0, d_cc_space_v_oovo%f(1,1,a,u), &
nO, -1.d0, d_cc_space_v_oovo%f(1,1,a,u), nO, W_oovo%f(1,1,a,u), nO)
enddo
enddo
enddo
!$omp end do nowait
enddo
!$omp end parallel
call gpu_set_stream(blas_handle, gpu_default_stream)
call gpu_synchronize()
call gpu_deallocate(W_vvov)
call gpu_deallocate(T_vvoo)
! Change the sign for consistency with the code in spin orbitals
call gpu_dgemm(blas_handle, 'T','N', nO, nV, nO*nO*nV, &
@ -422,6 +382,9 @@ subroutine compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1,d_cc_s
enddo
enddo
do a=1,nV
call gpu_stream_destroy(stream(a))
enddo
end

24
src/gpu/gpu.h
View File

@ -22,20 +22,20 @@ void gpu_ddot(const void* handle, const int64_t n, const double* x, const int64_
void gpu_sdot(const void* handle, const int64_t n, const float* x, const int64_t incx, const float* y, const int64_t incy, float* result);
void gpu_dgemv(const void* 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);
void gpu_dgemv(const void* 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);
void gpu_sgemv(const void* 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);
void gpu_sgemv(const void* 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);
void gpu_dgemm(const void* 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);
void gpu_dgemm(const void* 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);
void gpu_sgemm(const void* 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);
void gpu_sgemm(const void* 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);
void gpu_dgeam(const void* 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);
void gpu_dgeam(const void* 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);
void gpu_sgeam(const void* 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);
void gpu_sgeam(const void* 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);

12
src/gpu/gpu_module.F90
View File

@ -145,7 +145,7 @@ module gpu
type(c_ptr), value, intent(in) :: handle
character(c_char), intent(in), value :: transa, transb
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) :: alpha, beta
type(c_ptr), value :: a, b, c
end subroutine
@ -155,7 +155,7 @@ module gpu
type(c_ptr), value, intent(in) :: handle
character(c_char), intent(in), value :: transa, transb
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) :: alpha, beta
real(c_float) :: a, b, c
end subroutine
@ -165,7 +165,7 @@ module gpu
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), intent(in) :: alpha, beta
real(c_double) :: a, x, y
end subroutine
@ -175,7 +175,7 @@ module gpu
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), intent(in) :: alpha, beta
real(c_float) :: a, x, y
end subroutine
@ -186,7 +186,7 @@ module gpu
type(c_ptr), value, intent(in) :: handle
character(c_char), intent(in) :: transa, transb
integer(c_int64_t), intent(in), value :: m, n, k, lda, ldb, ldc
real(c_double), intent(in), value :: alpha, beta
real(c_double), intent(in) :: alpha, beta
real(c_double) :: a, b, c
end subroutine
@ -196,7 +196,7 @@ module gpu
type(c_ptr), value, intent(in) :: handle
character(c_char), intent(in), value :: transa, transb
integer(c_int64_t), intent(in), value :: m, n, k, lda, ldb, ldc
real(c_float), intent(in), value :: alpha, beta
real(c_float), intent(in) :: alpha, beta
real(c_float) :: a, b, c
end subroutine