mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-24 21:21:47 +02:00
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
This commit is contained in:
commit
d7bf334fc0
40
configure
vendored
40
configure
vendored
@ -40,14 +40,16 @@ Usage:
|
||||
$(basename $0) -c <file>
|
||||
$(basename $0) -h
|
||||
$(basename $0) -i <package>
|
||||
$(basename $0) -g [nvidia|intel|none]
|
||||
|
||||
Options:
|
||||
-c <file> Define a COMPILATION configuration file,
|
||||
in "${QP_ROOT}/config/".
|
||||
-h Print the HELP message
|
||||
-i <package> INSTALL <package>. Use at your OWN RISK:
|
||||
no support will be provided for the installation of
|
||||
dependencies.
|
||||
-c <file> Define a COMPILATION configuration file,
|
||||
in "${QP_ROOT}/config/".
|
||||
-h Print the HELP message
|
||||
-i <package> INSTALL <package>. Use at your OWN RISK:
|
||||
no support will be provided for the installation of
|
||||
dependencies.
|
||||
-g [nvidia|intel|none] Choose GPU acceleration
|
||||
|
||||
Example:
|
||||
./$(basename $0) -c config/gfortran.cfg
|
||||
@ -83,7 +85,7 @@ function execute () {
|
||||
PACKAGES=""
|
||||
|
||||
|
||||
while getopts "d:c:i:h" c ; do
|
||||
while getopts "d:c:i:g:h" c ; do
|
||||
case "$c" in
|
||||
c)
|
||||
case "$OPTARG" in
|
||||
@ -100,6 +102,9 @@ while getopts "d:c:i:h" c ; do
|
||||
"") help ; break;;
|
||||
*) PACKAGES="${PACKAGE} $OPTARG"
|
||||
esac;;
|
||||
g)
|
||||
GPU=$OPTARG;
|
||||
break;;
|
||||
h)
|
||||
help
|
||||
exit 0;;
|
||||
@ -109,6 +114,27 @@ while getopts "d:c:i:h" c ; do
|
||||
esac
|
||||
done
|
||||
|
||||
# Handle GPU acceleration
|
||||
rm -f ${QP_ROOT}/src/gpu_arch
|
||||
case "$GPU" in
|
||||
amd) # AMD
|
||||
echo "Activating AMD GPU acceleration"
|
||||
ln -s ${QP_ROOT}/plugins/local/gpu_amd ${QP_ROOT}/src/gpu_arch
|
||||
;;
|
||||
intel) # Intel
|
||||
echo "Activating Intel GPU acceleration (EXPERIMENTAL)"
|
||||
ln -s ${QP_ROOT}/plugins/local/gpu_intel ${QP_ROOT}/src/gpu_arch
|
||||
;;
|
||||
nvidia) # Nvidia
|
||||
echo "Activating Nvidia GPU acceleration"
|
||||
ln -s ${QP_ROOT}/plugins/local/gpu_nvidia ${QP_ROOT}/src/gpu_arch
|
||||
;;
|
||||
*) # No Acceleration
|
||||
echo "Disabling GPU acceleration"
|
||||
ln -s ${QP_ROOT}/plugins/local/gpu_x86 ${QP_ROOT}/src/gpu_arch
|
||||
;;
|
||||
esac
|
||||
|
||||
# Trim leading and trailing spaces
|
||||
PACKAGES=$(echo $PACKAGES | xargs)
|
||||
|
||||
|
2
plugins/local/gpu_intel/LIB
Normal file
2
plugins/local/gpu_intel/LIB
Normal file
@ -0,0 +1,2 @@
|
||||
-ltbb -lsycl -lmkl_sycl -lgpu -limf -lintlc -lstdc++
|
||||
|
1
plugins/local/gpu_intel/NEED
Normal file
1
plugins/local/gpu_intel/NEED
Normal file
@ -0,0 +1 @@
|
||||
|
8
plugins/local/gpu_intel/README.rst
Normal file
8
plugins/local/gpu_intel/README.rst
Normal file
@ -0,0 +1,8 @@
|
||||
=========
|
||||
gpu_intel
|
||||
=========
|
||||
|
||||
Intel implementation of GPU routines. Uses MKL and SYCL.
|
||||
```bash
|
||||
icpx -fsycl gpu.cxx -c -qmkl=sequential
|
||||
```
|
177
plugins/local/gpu_intel/gpu.sycl
Normal file
177
plugins/local/gpu_intel/gpu.sycl
Normal file
@ -0,0 +1,177 @@
|
||||
#include <CL/sycl.hpp>
|
||||
#include <cassert>
|
||||
#include <limits>
|
||||
#include <oneapi/mkl/blas.hpp>
|
||||
|
||||
extern "C" {
|
||||
|
||||
/* Generic functions */
|
||||
|
||||
int gpu_ndevices() {
|
||||
return 1;
|
||||
}
|
||||
|
||||
void gpu_set_device(int32_t igpu) {
|
||||
}
|
||||
|
||||
|
||||
/* Allocation functions */
|
||||
|
||||
void gpu_allocate(void** ptr, int64_t size) {
|
||||
auto queue = sycl::queue(sycl::default_selector_v);
|
||||
|
||||
try {
|
||||
*ptr = sycl::malloc_shared(size, queue);
|
||||
assert(*ptr != nullptr);
|
||||
} catch (const sycl::exception& e) {
|
||||
std::cerr << "SYCL exception caught: " << e.what() << std::endl;
|
||||
*ptr = nullptr; // If allocation fails, set pointer to nullptr
|
||||
}
|
||||
}
|
||||
|
||||
void gpu_deallocate(void** ptr) {
|
||||
assert(*ptr != nullptr);
|
||||
sycl::free(*ptr, sycl::queue(sycl::default_selector_v));
|
||||
*ptr = nullptr;
|
||||
}
|
||||
|
||||
/* Upload data from host to device */
|
||||
void gpu_upload(const void* cpu_ptr, void* gpu_ptr, const int64_t n) {
|
||||
sycl::queue queue(sycl::default_selector_v);
|
||||
queue.memcpy(gpu_ptr, cpu_ptr, n).wait();
|
||||
}
|
||||
|
||||
/* Download data from device to host */
|
||||
void gpu_download(const void* gpu_ptr, void* cpu_ptr, const int64_t n) {
|
||||
sycl::queue queue(sycl::default_selector_v);
|
||||
queue.memcpy(cpu_ptr, gpu_ptr, n).wait();
|
||||
}
|
||||
|
||||
/* Copy data from one GPU memory location to another */
|
||||
void gpu_copy(const void* gpu_ptr_src, void* gpu_ptr_dest, const int64_t n) {
|
||||
sycl::queue queue(sycl::default_selector_v);
|
||||
queue.memcpy(gpu_ptr_dest, gpu_ptr_src, n).wait();
|
||||
}
|
||||
|
||||
/* Queues */
|
||||
|
||||
/* SYCL queue as a replacement for CUDA stream */
|
||||
void gpu_stream_create(sycl::queue** ptr) {
|
||||
*ptr = new sycl::queue(sycl::default_selector_v);
|
||||
}
|
||||
|
||||
void gpu_stream_destroy(sycl::queue** ptr) {
|
||||
assert(*ptr != nullptr);
|
||||
delete *ptr;
|
||||
*ptr = nullptr;
|
||||
}
|
||||
|
||||
void gpu_synchronize() {
|
||||
sycl::queue queue(sycl::default_selector_v);
|
||||
queue.wait_and_throw();
|
||||
}
|
||||
|
||||
/* BLAS functions */
|
||||
|
||||
typedef struct {
|
||||
sycl::queue* queue;
|
||||
} blasHandle_t;
|
||||
|
||||
void gpu_set_stream(blasHandle_t* handle, sycl::queue* ptr) {
|
||||
handle->queue = ptr;
|
||||
}
|
||||
|
||||
void gpu_blas_create(blasHandle_t** ptr) {
|
||||
*ptr = (blasHandle_t*) malloc(sizeof(blasHandle_t));
|
||||
assert(*ptr != nullptr);
|
||||
(*ptr)->queue = new sycl::queue(sycl::default_selector_v);
|
||||
assert((*ptr)->queue != nullptr);
|
||||
}
|
||||
|
||||
void gpu_blas_destroy(blasHandle_t** ptr) {
|
||||
assert(*ptr != nullptr);
|
||||
delete (*ptr)->queue;
|
||||
free(*ptr);
|
||||
*ptr = nullptr;
|
||||
}
|
||||
|
||||
|
||||
void gpu_ddot(blasHandle_t* handle, const int64_t n, const double* x, const int64_t incx,
|
||||
const double* y, const int64_t incy, double* result) {
|
||||
// Ensure input parameters are valid
|
||||
assert(handle != nullptr);
|
||||
assert(handle->queue != nullptr);
|
||||
assert(n > 0);
|
||||
assert(incx > 0);
|
||||
assert(incy > 0);
|
||||
assert(x != nullptr);
|
||||
assert(y != nullptr);
|
||||
assert(result != nullptr);
|
||||
|
||||
oneapi::mkl::blas::dot(*handle->queue, n, x, incx, y, incy, result);
|
||||
|
||||
}
|
||||
|
||||
void gpu_dgemv(blasHandle_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 != nullptr);
|
||||
assert(handle->queue != nullptr);
|
||||
|
||||
// Validate matrix dimensions and increments to be positive
|
||||
assert(m > 0 && n > 0 && lda > 0 && incx > 0 && incy > 0);
|
||||
assert(a != nullptr && x != nullptr && y != nullptr && alpha != nullptr && beta != nullptr);
|
||||
|
||||
// Determine the operation type
|
||||
oneapi::mkl::transpose transa_ = oneapi::mkl::transpose::nontrans;
|
||||
if (*transa == 'T' || *transa == 't') {
|
||||
transa_ = oneapi::mkl::transpose::trans;
|
||||
}
|
||||
|
||||
// Perform DGEMV operation using oneMKL
|
||||
oneapi::mkl::blas::column_major::gemv(*handle->queue, transa_, m, n, *alpha, a, lda, x, incx, *beta, y, incy);
|
||||
|
||||
}
|
||||
|
||||
void gpu_dgemm(blasHandle_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 != nullptr && handle->queue != nullptr);
|
||||
assert(m > 0 && n > 0 && k > 0 && lda > 0 && ldb > 0 && ldc > 0);
|
||||
assert(a != nullptr && b != nullptr && c != nullptr && alpha != nullptr && beta != nullptr);
|
||||
|
||||
// Transpose operations
|
||||
auto transa_ = (*transa == 'T' || *transa == 't') ? oneapi::mkl::transpose::trans : oneapi::mkl::transpose::nontrans;
|
||||
auto transb_ = (*transb == 'T' || *transb == 't') ? oneapi::mkl::transpose::trans : oneapi::mkl::transpose::nontrans;
|
||||
|
||||
oneapi::mkl::blas::column_major::gemm(*handle->queue, transa_, transb_, m, n, k,
|
||||
*alpha, a, lda, b, ldb, *beta, c, ldc);
|
||||
|
||||
}
|
||||
|
||||
|
||||
void gpu_dgeam(blasHandle_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 != nullptr && handle->queue != nullptr);
|
||||
assert(m > 0 && n > 0 && lda > 0 && ldb > 0 && ldc > 0);
|
||||
assert(a != nullptr && b != nullptr && c != nullptr && alpha != nullptr && beta != nullptr);
|
||||
|
||||
// Determine transpose operations
|
||||
bool transA = (*transa == 'T' || *transa == 't');
|
||||
bool transB = (*transb == 'T' || *transb == 't');
|
||||
|
||||
handle->queue->submit([&](sycl::handler& cgh) {
|
||||
cgh.parallel_for(sycl::range<2>(m, n), [=](sycl::id<2> idx) {
|
||||
const int i = idx[0];
|
||||
const int j = idx[1];
|
||||
const int ai = transA ? j * lda + i : i * lda + j;
|
||||
const int bi = transB ? j * ldb + i : i * ldb + j;
|
||||
const int ci = i * ldc + j;
|
||||
|
||||
c[ci] = (*alpha) * a[ai] + (*beta) * b[bi];
|
||||
});
|
||||
});
|
||||
|
||||
}
|
||||
|
||||
} // extern C
|
1
plugins/local/gpu_nvidia/LIB
Normal file
1
plugins/local/gpu_nvidia/LIB
Normal file
@ -0,0 +1 @@
|
||||
-lcudart -lcublas -lcublasLt
|
1
plugins/local/gpu_nvidia/NEED
Normal file
1
plugins/local/gpu_nvidia/NEED
Normal file
@ -0,0 +1 @@
|
||||
|
5
plugins/local/gpu_nvidia/README.rst
Normal file
5
plugins/local/gpu_nvidia/README.rst
Normal file
@ -0,0 +1,5 @@
|
||||
==========
|
||||
gpu_nvidia
|
||||
==========
|
||||
|
||||
Nvidia implementation of GPU routines. Uses CUDA and CUBLAS libraries.
|
326
plugins/local/gpu_nvidia/gpu.c
Normal file
326
plugins/local/gpu_nvidia/gpu.c
Normal file
@ -0,0 +1,326 @@
|
||||
#include <stdint.h>
|
||||
#include <stdio.h>
|
||||
#include <stdbool.h>
|
||||
#include <stdlib.h>
|
||||
#include <string.h>
|
||||
#include <assert.h>
|
||||
|
||||
#include <cublas_v2.h>
|
||||
#include <cuda_runtime.h>
|
||||
|
||||
|
||||
/* Generic functions */
|
||||
|
||||
int gpu_ndevices() {
|
||||
int ngpus;
|
||||
cudaGetDeviceCount(&ngpus);
|
||||
return ngpus;
|
||||
}
|
||||
|
||||
void gpu_set_device(int32_t igpu) {
|
||||
cudaSetDevice((int) igpu);
|
||||
}
|
||||
|
||||
|
||||
/* Allocation functions */
|
||||
|
||||
void gpu_allocate(void** ptr, const int64_t size) {
|
||||
size_t free, total;
|
||||
cudaError_t rc = cudaMemGetInfo( &free, &total );
|
||||
if (rc != cudaSuccess) {
|
||||
free = INT64_MAX;
|
||||
}
|
||||
|
||||
rc = cudaMallocManaged(ptr, size, cudaMemAttachGlobal);
|
||||
// /* Use managed memory if it does not fit on the GPU */
|
||||
// if (size < free && size < total/2) {
|
||||
// rc= cudaMalloc(ptr, size);
|
||||
// } else {
|
||||
// rc = cudaMallocManaged(ptr, size, cudaMemAttachGlobal);
|
||||
// }
|
||||
assert (rc == cudaSuccess);
|
||||
}
|
||||
|
||||
void gpu_deallocate(void** ptr) {
|
||||
assert (*ptr != NULL);
|
||||
cudaFree(*ptr);
|
||||
*ptr = NULL;
|
||||
}
|
||||
|
||||
|
||||
/* Memory transfer functions */
|
||||
|
||||
void gpu_upload(const void* cpu_ptr, void* gpu_ptr, const int64_t n) {
|
||||
cudaMemcpy (gpu_ptr, cpu_ptr, n, cudaMemcpyHostToDevice);
|
||||
}
|
||||
|
||||
void gpu_download(const void* gpu_ptr, void* cpu_ptr, const int64_t n) {
|
||||
cudaMemcpy (cpu_ptr, gpu_ptr, n, cudaMemcpyDeviceToHost);
|
||||
}
|
||||
|
||||
void gpu_copy(const void* gpu_ptr_src, void* gpu_ptr_dest, const int64_t n) {
|
||||
cudaMemcpy (gpu_ptr_dest, gpu_ptr_src, n, cudaMemcpyDeviceToDevice);
|
||||
}
|
||||
|
||||
|
||||
/* Streams */
|
||||
|
||||
void gpu_stream_create(cudaStream_t* ptr) {
|
||||
cudaError_t rc = cudaStreamCreate(ptr);
|
||||
assert (rc == cudaSuccess);
|
||||
}
|
||||
|
||||
void gpu_stream_destroy(cudaStream_t* ptr) {
|
||||
assert (ptr != NULL);
|
||||
cudaError_t rc = cudaStreamDestroy(*ptr);
|
||||
assert (rc == cudaSuccess);
|
||||
*ptr = NULL;
|
||||
}
|
||||
|
||||
void gpu_set_stream(cublasHandle_t handle, cudaStream_t stream) {
|
||||
cublasSetStream(handle, stream);
|
||||
}
|
||||
|
||||
void gpu_synchronize() {
|
||||
cudaDeviceSynchronize();
|
||||
}
|
||||
|
||||
|
||||
/* BLAS functions */
|
||||
|
||||
void gpu_blas_create(cublasHandle_t* ptr) {
|
||||
cublasStatus_t rc = cublasCreate(ptr);
|
||||
assert (rc == CUBLAS_STATUS_SUCCESS);
|
||||
}
|
||||
|
||||
|
||||
void gpu_blas_destroy(cublasHandle_t* ptr) {
|
||||
assert (ptr != NULL);
|
||||
cublasStatus_t rc = cublasDestroy(*ptr);
|
||||
assert (rc == CUBLAS_STATUS_SUCCESS);
|
||||
ptr = NULL;
|
||||
}
|
||||
|
||||
|
||||
void gpu_ddot(cublasHandle_t handle, const int64_t n, const double* x, const int64_t incx, const double* y, const int64_t incy, double* result) {
|
||||
assert (handle != NULL);
|
||||
/* Convert to int */
|
||||
int n_, incx_, incy_;
|
||||
|
||||
n_ = (int) n;
|
||||
incx_ = (int) incx;
|
||||
incy_ = (int) incy;
|
||||
|
||||
assert ( (int64_t) n_ == n );
|
||||
assert ( (int64_t) incx_ == incx);
|
||||
assert ( (int64_t) incy_ == incy);
|
||||
|
||||
cublasStatus_t rc = cublasDdot(handle, n_, x, incx_, y, incy_, result);
|
||||
assert (rc == CUBLAS_STATUS_SUCCESS);
|
||||
}
|
||||
|
||||
|
||||
|
||||
void gpu_sdot(cublasHandle_t handle, const int64_t n, const float* x, const int64_t incx, const float* y, const int64_t incy, float* result) {
|
||||
assert (handle != NULL);
|
||||
|
||||
/* Convert to int */
|
||||
int n_, incx_, incy_;
|
||||
|
||||
n_ = (int) n;
|
||||
incx_ = (int) incx;
|
||||
incy_ = (int) incy;
|
||||
|
||||
/* Check for integer overflows */
|
||||
assert ( (int64_t) n_ == n );
|
||||
assert ( (int64_t) incx_ == incx);
|
||||
assert ( (int64_t) incy_ == incy);
|
||||
|
||||
float result_ = 0.;
|
||||
cublasStatus_t rc = cublasSdot(handle, n_, x, incx_, y, incy_, &result_);
|
||||
assert (rc == CUBLAS_STATUS_SUCCESS);
|
||||
*result = result_;
|
||||
}
|
||||
|
||||
|
||||
|
||||
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);
|
||||
|
||||
/* Convert to int */
|
||||
int m_, n_, lda_, incx_, incy_;
|
||||
|
||||
m_ = (int) m;
|
||||
n_ = (int) n;
|
||||
lda_ = (int) lda;
|
||||
incx_ = (int) incx;
|
||||
incy_ = (int) incy;
|
||||
|
||||
/* Check for integer overflows */
|
||||
assert ( (int64_t) m_ == m );
|
||||
assert ( (int64_t) n_ == n );
|
||||
assert ( (int64_t) lda_ == lda );
|
||||
assert ( (int64_t) incx_ == incx);
|
||||
assert ( (int64_t) incy_ == incy);
|
||||
|
||||
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_);
|
||||
}
|
||||
|
||||
|
||||
|
||||
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);
|
||||
|
||||
/* Convert to int */
|
||||
int m_, n_, lda_, incx_, incy_;
|
||||
|
||||
m_ = (int) m;
|
||||
n_ = (int) n;
|
||||
lda_ = (int) lda;
|
||||
incx_ = (int) incx;
|
||||
incy_ = (int) incy;
|
||||
|
||||
/* Check for integer overflows */
|
||||
assert ( (int64_t) m_ == m );
|
||||
assert ( (int64_t) n_ == n );
|
||||
assert ( (int64_t) lda_ == lda );
|
||||
assert ( (int64_t) incx_ == incx);
|
||||
assert ( (int64_t) incy_ == incy);
|
||||
|
||||
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_);
|
||||
}
|
||||
|
||||
|
||||
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);
|
||||
|
||||
/* Convert to int */
|
||||
int m_, n_, k_, lda_, ldb_, ldc_;
|
||||
|
||||
m_ = (int) m;
|
||||
n_ = (int) n;
|
||||
k_ = (int) k;
|
||||
lda_ = (int) lda;
|
||||
ldb_ = (int) ldb;
|
||||
ldc_ = (int) ldc;
|
||||
|
||||
/* Check for integer overflows */
|
||||
assert ( (int64_t) m_ == m );
|
||||
assert ( (int64_t) n_ == n );
|
||||
assert ( (int64_t) k_ == k );
|
||||
assert ( (int64_t) lda_ == lda);
|
||||
assert ( (int64_t) ldb_ == ldb);
|
||||
assert ( (int64_t) ldc_ == ldc);
|
||||
|
||||
cublasOperation_t transa_ = CUBLAS_OP_N;
|
||||
cublasOperation_t transb_ = CUBLAS_OP_N;
|
||||
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_);
|
||||
}
|
||||
|
||||
|
||||
|
||||
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);
|
||||
|
||||
/* Convert to int */
|
||||
int m_, n_, k_, lda_, ldb_, ldc_;
|
||||
|
||||
m_ = (int) m;
|
||||
n_ = (int) n;
|
||||
k_ = (int) k;
|
||||
lda_ = (int) lda;
|
||||
ldb_ = (int) ldb;
|
||||
ldc_ = (int) ldc;
|
||||
|
||||
/* Check for integer overflows */
|
||||
assert ( (int64_t) m_ == m );
|
||||
assert ( (int64_t) n_ == n );
|
||||
assert ( (int64_t) k_ == k );
|
||||
assert ( (int64_t) lda_ == lda);
|
||||
assert ( (int64_t) ldb_ == ldb);
|
||||
assert ( (int64_t) ldc_ == ldc);
|
||||
|
||||
cublasOperation_t transa_ = CUBLAS_OP_N;
|
||||
cublasOperation_t transb_ = CUBLAS_OP_N;
|
||||
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_);
|
||||
}
|
||||
|
||||
|
||||
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 */
|
||||
int m_, n_, lda_, ldb_, ldc_;
|
||||
|
||||
m_ = (int) m;
|
||||
n_ = (int) n;
|
||||
lda_ = (int) lda;
|
||||
ldb_ = (int) ldb;
|
||||
ldc_ = (int) ldc;
|
||||
|
||||
/* Check for integer overflows */
|
||||
assert ( (int64_t) m_ == m );
|
||||
assert ( (int64_t) n_ == n );
|
||||
assert ( (int64_t) lda_ == lda);
|
||||
assert ( (int64_t) ldb_ == ldb);
|
||||
assert ( (int64_t) ldc_ == ldc);
|
||||
|
||||
cublasOperation_t transa_ = CUBLAS_OP_N;
|
||||
cublasOperation_t transb_ = CUBLAS_OP_N;
|
||||
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_);
|
||||
|
||||
}
|
||||
|
||||
|
||||
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 */
|
||||
int m_, n_, lda_, ldb_, ldc_;
|
||||
|
||||
m_ = (int) m;
|
||||
n_ = (int) n;
|
||||
lda_ = (int) lda;
|
||||
ldb_ = (int) ldb;
|
||||
ldc_ = (int) ldc;
|
||||
|
||||
/* Check for integer overflows */
|
||||
assert ( (int64_t) m_ == m );
|
||||
assert ( (int64_t) n_ == n );
|
||||
assert ( (int64_t) lda_ == lda);
|
||||
assert ( (int64_t) ldb_ == ldb);
|
||||
assert ( (int64_t) ldc_ == ldc);
|
||||
|
||||
cublasOperation_t transa_ = CUBLAS_OP_N;
|
||||
cublasOperation_t transb_ = CUBLAS_OP_N;
|
||||
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_);
|
||||
|
||||
}
|
1
plugins/local/gpu_x86/NEED
Normal file
1
plugins/local/gpu_x86/NEED
Normal file
@ -0,0 +1 @@
|
||||
|
5
plugins/local/gpu_x86/README.rst
Normal file
5
plugins/local/gpu_x86/README.rst
Normal file
@ -0,0 +1,5 @@
|
||||
=======
|
||||
gpu_x86
|
||||
=======
|
||||
|
||||
x86 implementation of GPU routines. For use when GPUs are not available.
|
502
plugins/local/gpu_x86/gpu.c
Normal file
502
plugins/local/gpu_x86/gpu.c
Normal file
@ -0,0 +1,502 @@
|
||||
#include <stdint.h>
|
||||
#include <stdio.h>
|
||||
#include <stdlib.h>
|
||||
#include <string.h>
|
||||
#include <stdbool.h>
|
||||
#include <assert.h>
|
||||
|
||||
/* Generic functions */
|
||||
|
||||
int gpu_ndevices() {
|
||||
return 0;
|
||||
}
|
||||
|
||||
void gpu_set_device(int32_t i) {
|
||||
return;
|
||||
}
|
||||
|
||||
|
||||
/* Allocation functions */
|
||||
|
||||
void gpu_allocate(void** ptr, const int64_t n) {
|
||||
*ptr = malloc((size_t) n);
|
||||
if (*ptr == NULL) {
|
||||
perror("Allocation failed");
|
||||
}
|
||||
}
|
||||
|
||||
void gpu_deallocate(void** ptr) {
|
||||
free(*ptr);
|
||||
*ptr = NULL;
|
||||
}
|
||||
|
||||
|
||||
/* Memory transfer functions */
|
||||
|
||||
void gpu_upload(const void* cpu_ptr, void* gpu_ptr, const int64_t n) {
|
||||
memcpy(gpu_ptr, cpu_ptr, n);
|
||||
}
|
||||
|
||||
void gpu_download(const void* gpu_ptr, void* cpu_ptr, const int64_t n) {
|
||||
memcpy(cpu_ptr, gpu_ptr, n);
|
||||
}
|
||||
|
||||
void gpu_copy(const void* gpu_ptr_src, void* gpu_ptr_dest, const int64_t n) {
|
||||
memcpy(gpu_ptr_dest, gpu_ptr_src, n);
|
||||
}
|
||||
|
||||
|
||||
/* Streams */
|
||||
|
||||
void gpu_stream_create(void** ptr) {
|
||||
*ptr = (void*) malloc(sizeof(char));
|
||||
}
|
||||
|
||||
void gpu_stream_destroy(void** ptr) {
|
||||
free(*ptr);
|
||||
*ptr = NULL;
|
||||
}
|
||||
|
||||
void gpu_set_stream(void* handle, void* stream) {
|
||||
return;
|
||||
}
|
||||
|
||||
void gpu_synchronize() {
|
||||
return;
|
||||
}
|
||||
|
||||
|
||||
/* BLAS functions */
|
||||
|
||||
void gpu_blas_create(void** handle) {
|
||||
*handle = (void*) malloc(sizeof(char));
|
||||
}
|
||||
|
||||
|
||||
void gpu_blas_destroy(void** handle) {
|
||||
free(*handle);
|
||||
*handle = NULL;
|
||||
}
|
||||
|
||||
|
||||
double ddot_(const int32_t* n, const double* x, const int32_t* incx, const double* y, const int32_t* incy);
|
||||
|
||||
void gpu_ddot(void* handle, const int64_t n, const double* x, const int64_t incx, const double* y, const int64_t incy, double* result) {
|
||||
assert (handle != NULL);
|
||||
|
||||
/* Convert to int32_t */
|
||||
int32_t n_, incx_, incy_;
|
||||
|
||||
n_ = (int32_t) n;
|
||||
incx_ = (int32_t) incx;
|
||||
incy_ = (int32_t) incy;
|
||||
|
||||
/* Check for integer overflows */
|
||||
assert ( (int64_t) n_ == n );
|
||||
assert ( (int64_t) incx_ == incx);
|
||||
assert ( (int64_t) incy_ == incy);
|
||||
|
||||
*result = ddot_(&n_, x, &incx_, y, &incy_);
|
||||
}
|
||||
|
||||
|
||||
float sdot_(const int32_t* n, const float* x, const int32_t* incx, const float* y, const int32_t* incy);
|
||||
|
||||
void gpu_sdot(void* handle, const int64_t n, const float* x, const int64_t incx, const float* y, const int64_t incy, float* result) {
|
||||
assert (handle != NULL);
|
||||
|
||||
/* Convert to int32_t */
|
||||
int32_t n_, incx_, incy_;
|
||||
|
||||
n_ = (int32_t) n;
|
||||
incx_ = (int32_t) incx;
|
||||
incy_ = (int32_t) incy;
|
||||
|
||||
/* Check for integer overflows */
|
||||
assert ( (int64_t) n_ == n );
|
||||
assert ( (int64_t) incx_ == incx);
|
||||
assert ( (int64_t) incy_ == incy);
|
||||
|
||||
*result = sdot_(&n_, x, &incx_, y, &incy_);
|
||||
}
|
||||
|
||||
|
||||
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) {
|
||||
|
||||
assert (handle != NULL);
|
||||
|
||||
/* Convert to int32_t */
|
||||
int32_t m_, n_, lda_, incx_, incy_;
|
||||
|
||||
m_ = (int32_t) m;
|
||||
n_ = (int32_t) n;
|
||||
lda_ = (int32_t) lda;
|
||||
incx_ = (int32_t) incx;
|
||||
incy_ = (int32_t) incy;
|
||||
|
||||
/* Check for integer overflows */
|
||||
assert ( (int64_t) m_ == m );
|
||||
assert ( (int64_t) n_ == n );
|
||||
assert ( (int64_t) lda_ == lda );
|
||||
assert ( (int64_t) incx_ == incx);
|
||||
assert ( (int64_t) incy_ == 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) {
|
||||
|
||||
assert (handle != NULL);
|
||||
|
||||
/* Convert to int32_t */
|
||||
int32_t m_, n_, lda_, incx_, incy_;
|
||||
|
||||
m_ = (int32_t) m;
|
||||
n_ = (int32_t) n;
|
||||
lda_ = (int32_t) lda;
|
||||
incx_ = (int32_t) incx;
|
||||
incy_ = (int32_t) incy;
|
||||
|
||||
/* Check for integer overflows */
|
||||
assert ( (int64_t) m_ == m );
|
||||
assert ( (int64_t) n_ == n );
|
||||
assert ( (int64_t) lda_ == lda );
|
||||
assert ( (int64_t) incx_ == incx);
|
||||
assert ( (int64_t) incy_ == 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) {
|
||||
|
||||
assert (handle != NULL);
|
||||
|
||||
/* Convert to int32_t */
|
||||
int32_t m_, n_, k_, lda_, ldb_, ldc_;
|
||||
|
||||
m_ = (int32_t) m;
|
||||
n_ = (int32_t) n;
|
||||
k_ = (int32_t) k;
|
||||
lda_ = (int32_t) lda;
|
||||
ldb_ = (int32_t) ldb;
|
||||
ldc_ = (int32_t) ldc;
|
||||
|
||||
/* Check for integer overflows */
|
||||
assert ( (int64_t) m_ == m );
|
||||
assert ( (int64_t) n_ == n );
|
||||
assert ( (int64_t) k_ == k );
|
||||
assert ( (int64_t) lda_ == lda);
|
||||
assert ( (int64_t) ldb_ == ldb);
|
||||
assert ( (int64_t) ldc_ == ldc);
|
||||
|
||||
dgemm_(transa, transb, &m_, &n_, &k_, alpha, a, &lda_, b, &ldb_, beta, c, &ldc_);
|
||||
}
|
||||
|
||||
|
||||
|
||||
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) {
|
||||
|
||||
assert (handle != NULL);
|
||||
|
||||
/* Convert to int32_t */
|
||||
int32_t m_, n_, k_, lda_, ldb_, ldc_;
|
||||
|
||||
m_ = (int32_t) m;
|
||||
n_ = (int32_t) n;
|
||||
k_ = (int32_t) k;
|
||||
lda_ = (int32_t) lda;
|
||||
ldb_ = (int32_t) ldb;
|
||||
ldc_ = (int32_t) ldc;
|
||||
|
||||
/* Check for integer overflows */
|
||||
assert ( (int64_t) m_ == m );
|
||||
assert ( (int64_t) n_ == n );
|
||||
assert ( (int64_t) k_ == k );
|
||||
assert ( (int64_t) lda_ == lda);
|
||||
assert ( (int64_t) ldb_ == ldb);
|
||||
assert ( (int64_t) ldc_ == 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) {
|
||||
assert (handle != NULL);
|
||||
|
||||
if ( (*transa == 'N' && *transb == 'N') ||
|
||||
(*transa == 'n' && *transb == 'N') ||
|
||||
(*transa == 'N' && *transb == 'n') ||
|
||||
(*transa == 'n' && *transb == 'n') ) {
|
||||
|
||||
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];
|
||||
}
|
||||
}
|
||||
|
||||
} 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];
|
||||
}
|
||||
}
|
||||
|
||||
} else {
|
||||
|
||||
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];
|
||||
}
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
} else if ( (*transa == 'N' && *transb == 'T') ||
|
||||
(*transa == 'n' && *transb == 'T') ||
|
||||
(*transa == 'N' && *transb == 't') ||
|
||||
(*transa == 'n' && *transb == 't') ) {
|
||||
|
||||
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];
|
||||
}
|
||||
}
|
||||
|
||||
} 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];
|
||||
}
|
||||
}
|
||||
|
||||
} else {
|
||||
|
||||
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];
|
||||
}
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
} else if ( (*transa == 'T' && *transb == 'N') ||
|
||||
(*transa == 't' && *transb == 'N') ||
|
||||
(*transa == 'T' && *transb == 'n') ||
|
||||
(*transa == 't' && *transb == 'n') ) {
|
||||
|
||||
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];
|
||||
}
|
||||
}
|
||||
|
||||
} 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];
|
||||
}
|
||||
}
|
||||
|
||||
} else {
|
||||
|
||||
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];
|
||||
}
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
} else if ( (*transa == 'T' && *transb == 'T') ||
|
||||
(*transa == 't' && *transb == 'T') ||
|
||||
(*transa == 'T' && *transb == 't') ||
|
||||
(*transa == 't' && *transb == 't') ) {
|
||||
|
||||
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];
|
||||
}
|
||||
}
|
||||
|
||||
} 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];
|
||||
}
|
||||
}
|
||||
|
||||
} else {
|
||||
|
||||
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];
|
||||
}
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
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') ||
|
||||
(*transa == 'n' && *transb == 'N') ||
|
||||
(*transa == 'N' && *transb == 'n') ||
|
||||
(*transa == 'n' && *transb == 'n') ) {
|
||||
|
||||
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];
|
||||
}
|
||||
}
|
||||
|
||||
} 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];
|
||||
}
|
||||
}
|
||||
|
||||
} else {
|
||||
|
||||
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];
|
||||
}
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
} else if ( (*transa == 'N' && *transb == 'T') ||
|
||||
(*transa == 'n' && *transb == 'T') ||
|
||||
(*transa == 'N' && *transb == 't') ||
|
||||
(*transa == 'n' && *transb == 't') ) {
|
||||
|
||||
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];
|
||||
}
|
||||
}
|
||||
|
||||
} 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];
|
||||
}
|
||||
}
|
||||
|
||||
} else {
|
||||
|
||||
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];
|
||||
}
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
} else if ( (*transa == 'T' && *transb == 'N') ||
|
||||
(*transa == 't' && *transb == 'N') ||
|
||||
(*transa == 'T' && *transb == 'n') ||
|
||||
(*transa == 't' && *transb == 'n') ) {
|
||||
|
||||
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];
|
||||
}
|
||||
}
|
||||
|
||||
} 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];
|
||||
}
|
||||
}
|
||||
|
||||
} else {
|
||||
|
||||
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];
|
||||
}
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
} else if ( (*transa == 'T' && *transb == 'T') ||
|
||||
(*transa == 't' && *transb == 'T') ||
|
||||
(*transa == 'T' && *transb == 't') ||
|
||||
(*transa == 't' && *transb == 't') ) {
|
||||
|
||||
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];
|
||||
}
|
||||
}
|
||||
|
||||
} 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];
|
||||
}
|
||||
}
|
||||
|
||||
} else {
|
||||
|
||||
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];
|
||||
}
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
}
|
||||
}
|
@ -31,6 +31,9 @@ subroutine print_aos()
|
||||
integer :: i, ipoint
|
||||
double precision :: r(3)
|
||||
double precision :: ao_val, ao_der(3), ao_lap
|
||||
double precision :: accu_vgl(5)
|
||||
double precision :: accu_vgl_nrm(5)
|
||||
|
||||
double precision :: mo_val, mo_der(3), mo_lap
|
||||
|
||||
PROVIDE final_grid_points aos_in_r_array aos_grad_in_r_array aos_lapl_in_r_array
|
||||
@ -40,9 +43,6 @@ subroutine print_aos()
|
||||
write(1000, '(3(f15.7, 3X))') r
|
||||
enddo
|
||||
|
||||
double precision :: accu_vgl(5)
|
||||
double precision :: accu_vgl_nrm(5)
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 1, ao_num
|
||||
ao_val = aos_in_r_array (i,ipoint)
|
||||
|
@ -78,7 +78,7 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
|
||||
!$OMP PRIVATE (i, j, k, l, ipoint, ao_i_r, ao_k_r, weight1) &
|
||||
!$OMP SHARED (ao_num, n_points_final_grid, ao_two_e_tc_tot, &
|
||||
!$OMP aos_in_r_array_transp, final_weight_at_r_vector, int2_grad1_u12_square_ao)
|
||||
!$OMP DO COLLAPSE(4)
|
||||
!$OMP DO COLLAPSE(3)
|
||||
do i = 1, ao_num
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
@ -188,7 +188,7 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
|
||||
!$OMP SHARED (ao_num, n_points_final_grid, ao_two_e_tc_tot, &
|
||||
!$OMP aos_in_r_array_transp, final_weight_at_r_vector, &
|
||||
!$OMP int2_grad1_u12_ao, aos_grad_in_r_array_transp_bis)
|
||||
!$OMP DO COLLAPSE(4)
|
||||
!$OMP DO COLLAPSE(3)
|
||||
do i = 1, ao_num
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
@ -270,7 +270,7 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i, j, k, l, integ_zero, integ_val) &
|
||||
!$OMP SHARED(ao_num, ao_two_e_tc_tot)
|
||||
!$OMP DO COLLAPSE(4)
|
||||
!$OMP DO COLLAPSE(3)
|
||||
do j = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
@ -293,7 +293,7 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP SHARED(ao_num, ao_two_e_tc_tot, ao_integrals_map) &
|
||||
!$OMP PRIVATE(i, j, k, l)
|
||||
!$OMP DO COLLAPSE(4)
|
||||
!$OMP DO COLLAPSE(3)
|
||||
do j = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
@ -306,7 +306,6 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
!call clear_ao_map()
|
||||
FREE ao_integrals_map
|
||||
endif
|
||||
|
||||
|
5
plugins/local/tc_int/NEED
Normal file
5
plugins/local/tc_int/NEED
Normal file
@ -0,0 +1,5 @@
|
||||
tc_keywords
|
||||
jastrow
|
||||
qmckl
|
||||
becke_numerical_grid
|
||||
dft_utils_in_r
|
4
plugins/local/tc_int/README.rst
Normal file
4
plugins/local/tc_int/README.rst
Normal file
@ -0,0 +1,4 @@
|
||||
======
|
||||
tc_int
|
||||
======
|
||||
|
295
plugins/local/tc_int/compute_tc_int.irp.f
Normal file
295
plugins/local/tc_int/compute_tc_int.irp.f
Normal file
@ -0,0 +1,295 @@
|
||||
|
||||
! ---
|
||||
|
||||
subroutine provide_int2_grad1_u12_ao()
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! int2_grad1_u12_ao(i,j,ipoint,1) = \int dr2 [\grad1 u(r1,r2)]_x1 \chi_i(r2) \chi_j(r2)
|
||||
! int2_grad1_u12_ao(i,j,ipoint,2) = \int dr2 [\grad1 u(r1,r2)]_y1 \chi_i(r2) \chi_j(r2)
|
||||
! int2_grad1_u12_ao(i,j,ipoint,3) = \int dr2 [\grad1 u(r1,r2)]_z1 \chi_i(r2) \chi_j(r2)
|
||||
! int2_grad1_u12_ao(i,j,ipoint,4) = \int dr2 [-(1/2) [\grad1 u(r1,r2)]^2] \chi_i(r2) \chi_j(r2)
|
||||
!
|
||||
!
|
||||
! tc_int_2e_ao(k,i,l,j) = (ki|V^TC(r_12)|lj)
|
||||
! = <lk| V^TC(r_12) |ji> where V^TC(r_12) is the total TC operator
|
||||
! = tc_grad_and_lapl_ao(k,i,l,j) + tc_grad_square_ao(k,i,l,j) + ao_two_e_coul(k,i,l,j)
|
||||
! where:
|
||||
!
|
||||
! tc_grad_and_lapl_ao(k,i,l,j) = < k l | -1/2 \Delta_1 u(r1,r2) - \grad_1 u(r1,r2) . \grad_1 | ij >
|
||||
! = -1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2)
|
||||
! = 1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 (-1) \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2)
|
||||
!
|
||||
! tc_grad_square_ao(k,i,l,j) = -1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_2 u(r1,r2)|^2 | ij>
|
||||
!
|
||||
! ao_two_e_coul(k,i,l,j) = < l k | 1/r12 | j i > = ( k i | 1/r12 | l j )
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
integer :: i, j, k, l, m, ipoint, jpoint
|
||||
integer :: n_blocks, n_rest, n_pass
|
||||
integer :: i_blocks, i_rest, i_pass, ii
|
||||
double precision :: mem, n_double
|
||||
double precision :: weight1, ao_k_r, ao_i_r
|
||||
double precision :: der_envsq_x, der_envsq_y, der_envsq_z, lap_envsq
|
||||
double precision :: time0, time1, time2, tc1, tc2, tc
|
||||
double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:), tc_int_2e_ao(:,:,:,:)
|
||||
double precision, allocatable :: tmp(:,:,:), c_mat(:,:,:), tmp_grad1_u12(:,:,:)
|
||||
|
||||
double precision, external :: get_ao_two_e_integral
|
||||
|
||||
|
||||
PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra
|
||||
PROVIDE final_weight_at_r_vector aos_grad_in_r_array_transp_bis final_weight_at_r_vector aos_in_r_array_transp
|
||||
|
||||
|
||||
|
||||
print*, ' start provide_int2_grad1_u12_ao ...'
|
||||
call wall_time(time0)
|
||||
|
||||
call total_memory(mem)
|
||||
mem = max(1.d0, qp_max_mem - mem)
|
||||
n_double = mem * 1.d8
|
||||
n_blocks = int(min(n_double / (n_points_extra_final_grid * 4.d0), 1.d0*n_points_final_grid))
|
||||
n_rest = int(mod(n_points_final_grid, n_blocks))
|
||||
n_pass = int((n_points_final_grid - n_rest) / n_blocks)
|
||||
|
||||
call write_int(6, n_pass, 'Number of passes')
|
||||
call write_int(6, n_blocks, 'Size of the blocks')
|
||||
call write_int(6, n_rest, 'Size of the last block')
|
||||
|
||||
! ---
|
||||
! ---
|
||||
! ---
|
||||
|
||||
allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,4))
|
||||
|
||||
allocate(tmp(n_points_extra_final_grid,ao_num,ao_num))
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (j, i, jpoint) &
|
||||
!$OMP SHARED (tmp, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
|
||||
!$OMP DO SCHEDULE (static)
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do jpoint = 1, n_points_extra_final_grid
|
||||
tmp(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
allocate(tmp_grad1_u12(n_points_extra_final_grid,n_blocks,4))
|
||||
|
||||
tc = 0.d0
|
||||
|
||||
do i_pass = 1, n_pass
|
||||
ii = (i_pass-1)*n_blocks + 1
|
||||
|
||||
call wall_time(tc1)
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i_blocks, ipoint) &
|
||||
!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, final_grid_points, tmp_grad1_u12)
|
||||
!$OMP DO
|
||||
do i_blocks = 1, n_blocks
|
||||
ipoint = ii - 1 + i_blocks ! r1
|
||||
call get_grad1_u12_for_tc(ipoint, n_points_extra_final_grid, tmp_grad1_u12(1,i_blocks,1), tmp_grad1_u12(1,i_blocks,2), tmp_grad1_u12(1,i_blocks,3), tmp_grad1_u12(1,i_blocks,4))
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
call wall_time(tc2)
|
||||
tc = tc + tc2 - tc1
|
||||
|
||||
do m = 1, 4
|
||||
call dgemm( "T", "N", ao_num*ao_num, n_blocks, n_points_extra_final_grid, 1.d0 &
|
||||
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid &
|
||||
, 0.d0, int2_grad1_u12_ao(1,1,ii,m), ao_num*ao_num)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate(tmp_grad1_u12)
|
||||
|
||||
|
||||
if(n_rest .gt. 0) then
|
||||
|
||||
allocate(tmp_grad1_u12(n_points_extra_final_grid,n_rest,4))
|
||||
|
||||
ii = n_pass*n_blocks + 1
|
||||
|
||||
call wall_time(tc1)
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i_rest, ipoint) &
|
||||
!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, final_grid_points, tmp_grad1_u12)
|
||||
!$OMP DO
|
||||
do i_rest = 1, n_rest
|
||||
ipoint = ii - 1 + i_rest ! r1
|
||||
call get_grad1_u12_for_tc(ipoint, n_points_extra_final_grid, tmp_grad1_u12(1,i_rest,1), tmp_grad1_u12(1,i_rest,2), tmp_grad1_u12(1,i_rest,3), tmp_grad1_u12(1,i_rest,4))
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
call wall_time(tc2)
|
||||
tc = tc + tc2 - tc1
|
||||
|
||||
do m = 1, 4
|
||||
call dgemm( "T", "N", ao_num*ao_num, n_rest, n_points_extra_final_grid, 1.d0 &
|
||||
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid &
|
||||
, 0.d0, int2_grad1_u12_ao(1,1,ii,m), ao_num*ao_num)
|
||||
enddo
|
||||
|
||||
deallocate(tmp_grad1_u12)
|
||||
endif
|
||||
|
||||
deallocate(tmp)
|
||||
|
||||
|
||||
call wall_time(time1)
|
||||
print*, ' wall time for int2_grad1_u12_ao (min) = ', (time1-time0) / 60.d0
|
||||
print*, ' wall time Jastrow derivatives (min) = ', tc / 60.d0
|
||||
call print_memory_usage()
|
||||
|
||||
! ---
|
||||
! ---
|
||||
! ---
|
||||
|
||||
|
||||
allocate(tc_int_2e_ao(ao_num,ao_num,ao_num,ao_num))
|
||||
|
||||
call wall_time(time1)
|
||||
|
||||
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, k, ipoint) &
|
||||
!$OMP SHARED (aos_in_r_array_transp, c_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
|
||||
!$OMP DO SCHEDULE (static)
|
||||
do i = 1, ao_num
|
||||
do k = 1, ao_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
c_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
|
||||
, int2_grad1_u12_ao(1,1,1,4), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
|
||||
, 0.d0, tc_int_2e_ao(1,1,1,1), ao_num*ao_num)
|
||||
deallocate(c_mat)
|
||||
|
||||
call wall_time(time2)
|
||||
print*, ' wall time of Hermitian part of tc_int_2e_ao (min) ', (time2 - time1) / 60.d0
|
||||
call print_memory_usage()
|
||||
|
||||
! ---
|
||||
|
||||
call wall_time(time1)
|
||||
|
||||
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
|
||||
do m = 1, 3
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
|
||||
!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, c_mat, &
|
||||
!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector, m)
|
||||
!$OMP DO SCHEDULE (static)
|
||||
do i = 1, ao_num
|
||||
do k = 1, ao_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
|
||||
ao_i_r = aos_in_r_array_transp(ipoint,i)
|
||||
ao_k_r = aos_in_r_array_transp(ipoint,k)
|
||||
|
||||
c_mat(ipoint,k,i) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,m) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,m))
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, -1.d0 &
|
||||
, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
|
||||
, 1.d0, tc_int_2e_ao(1,1,1,1), ao_num*ao_num)
|
||||
enddo
|
||||
deallocate(c_mat)
|
||||
|
||||
call wall_time(time2)
|
||||
print*, ' wall time of non-Hermitian part of tc_int_2e_ao (min) ', (time2 - time1) / 60.d0
|
||||
call print_memory_usage()
|
||||
|
||||
! ---
|
||||
|
||||
call wall_time(time1)
|
||||
|
||||
call sum_A_At(tc_int_2e_ao(1,1,1,1), ao_num*ao_num)
|
||||
|
||||
call wall_time(time2)
|
||||
print*, ' lower- and upper-triangle of tc_int_2e_ao (min) ', (time2 - time1) / 60.d0
|
||||
call print_memory_usage()
|
||||
|
||||
! ---
|
||||
|
||||
call wall_time(time1)
|
||||
|
||||
PROVIDE ao_integrals_map
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP SHARED(ao_num, tc_int_2e_ao, ao_integrals_map) &
|
||||
!$OMP PRIVATE(i, j, k, l)
|
||||
!$OMP DO COLLAPSE(3)
|
||||
do j = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do k = 1, ao_num
|
||||
! < 1:i, 2:j | 1:k, 2:l >
|
||||
tc_int_2e_ao(k,i,l,j) = tc_int_2e_ao(k,i,l,j) + get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call wall_time(time2)
|
||||
print*, ' wall time of Coulomb part of tc_int_2e_ao (min) ', (time2 - time1) / 60.d0
|
||||
call print_memory_usage()
|
||||
|
||||
! ---
|
||||
|
||||
print*, ' Writing int2_grad1_u12_ao in ', trim(ezfio_filename) // '/work/int2_grad1_u12_ao'
|
||||
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="write")
|
||||
call ezfio_set_work_empty(.False.)
|
||||
write(11) int2_grad1_u12_ao(:,:,:,1:3)
|
||||
close(11)
|
||||
|
||||
print*, ' Saving tc_int_2e_ao in ', trim(ezfio_filename) // '/work/ao_two_e_tc_tot'
|
||||
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/ao_two_e_tc_tot', action="write")
|
||||
call ezfio_set_work_empty(.False.)
|
||||
do i = 1, ao_num
|
||||
write(11) tc_int_2e_ao(:,:,:,i)
|
||||
enddo
|
||||
close(11)
|
||||
|
||||
! ----
|
||||
|
||||
deallocate(int2_grad1_u12_ao)
|
||||
deallocate(tc_int_2e_ao)
|
||||
|
||||
call wall_time(time2)
|
||||
print*, ' wall time for tc_int_2e_ao (min) = ', (time2-time1) / 60.d0
|
||||
call print_memory_usage()
|
||||
|
||||
! ---
|
||||
|
||||
call wall_time(time1)
|
||||
print*, ' wall time for TC-integrals (min) = ', (time1-time0) / 60.d0
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
245
plugins/local/tc_int/jast_grad_full.irp.f
Normal file
245
plugins/local/tc_int/jast_grad_full.irp.f
Normal file
@ -0,0 +1,245 @@
|
||||
|
||||
! ---
|
||||
|
||||
subroutine get_grad1_u12_for_tc(ipoint, n_grid2, resx, resy, resz, res)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! resx(ipoint) = [grad1 u(r1,r2)]_x1
|
||||
! resy(ipoint) = [grad1 u(r1,r2)]_y1
|
||||
! resz(ipoint) = [grad1 u(r1,r2)]_z1
|
||||
! res (ipoint) = -0.5 [grad1 u(r1,r2)]^2
|
||||
!
|
||||
! We use:
|
||||
! grid for r1
|
||||
! extra_grid for r2
|
||||
!
|
||||
END_DOC
|
||||
|
||||
include 'constants.include.F'
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: ipoint, n_grid2
|
||||
double precision, intent(out) :: resx(n_grid2), resy(n_grid2), resz(n_grid2), res(n_grid2)
|
||||
|
||||
integer :: jpoint, i_nucl, p, mpA, npA, opA, pp
|
||||
integer :: powmax1, powmax, powmax2
|
||||
double precision :: r1(3), r2(3)
|
||||
double precision :: tmp, tmp1, tmp2, tmp11, tmp22
|
||||
double precision :: rn(3), f1A, grad1_f1A(3), f2A, grad2_f2A(3), g12, grad1_g12(3)
|
||||
double precision, allocatable :: f1A_power(:), f2A_power(:), double_p(:), g12_power(:)
|
||||
|
||||
r1(1) = final_grid_points(1,ipoint)
|
||||
r1(2) = final_grid_points(2,ipoint)
|
||||
r1(3) = final_grid_points(3,ipoint)
|
||||
|
||||
call grad1_j12_r1_seq(r1, n_grid2, resx, resy, resz)
|
||||
|
||||
do jpoint = 1, n_grid2 ! r2
|
||||
res(jpoint) = -0.5d0 * (resx(jpoint) * resx(jpoint) + resy(jpoint) * resy(jpoint) + resz(jpoint) * resz(jpoint))
|
||||
enddo
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
|
||||
|
||||
include 'constants.include.F'
|
||||
|
||||
implicit none
|
||||
integer , intent(in) :: n_grid2
|
||||
double precision, intent(in) :: r1(3)
|
||||
double precision, intent(out) :: gradx(n_grid2)
|
||||
double precision, intent(out) :: grady(n_grid2)
|
||||
double precision, intent(out) :: gradz(n_grid2)
|
||||
|
||||
integer :: jpoint, i_nucl, p, mpA, npA, opA
|
||||
double precision :: r2(3)
|
||||
double precision :: dx, dy, dz, r12, tmp
|
||||
double precision :: rn(3), f1A, grad1_f1A(3), f2A, grad2_f2A(3), g12, grad1_g12(3)
|
||||
double precision :: tmp1, tmp2, dist
|
||||
integer :: powmax1, powmax, powmax2
|
||||
double precision, allocatable :: f1A_power(:), f2A_power(:), double_p(:), g12_power(:)
|
||||
|
||||
powmax1 = max(maxval(jBH_m), maxval(jBH_n))
|
||||
powmax2 = maxval(jBH_o)
|
||||
powmax = max(powmax1, powmax2)
|
||||
|
||||
allocate(f1A_power(-1:powmax), f2A_power(-1:powmax), g12_power(-1:powmax), double_p(0:powmax))
|
||||
|
||||
do p = 0, powmax
|
||||
double_p(p) = dble(p)
|
||||
enddo
|
||||
|
||||
f1A_power(-1) = 0.d0
|
||||
f2A_power(-1) = 0.d0
|
||||
g12_power(-1) = 0.d0
|
||||
|
||||
f1A_power(0) = 1.d0
|
||||
f2A_power(0) = 1.d0
|
||||
g12_power(0) = 1.d0
|
||||
|
||||
do jpoint = 1, n_grid2 ! r2
|
||||
|
||||
r2(1) = final_grid_points_extra(1,jpoint)
|
||||
r2(2) = final_grid_points_extra(2,jpoint)
|
||||
r2(3) = final_grid_points_extra(3,jpoint)
|
||||
|
||||
gradx(jpoint) = 0.d0
|
||||
grady(jpoint) = 0.d0
|
||||
gradz(jpoint) = 0.d0
|
||||
|
||||
call jBH_elem_fct_grad_alpha1(r1, r2, g12, grad1_g12)
|
||||
|
||||
! dist = (r1(1) - r2(1)) * (r1(1) - r2(1)) &
|
||||
! + (r1(2) - r2(2)) * (r1(2) - r2(2)) &
|
||||
! + (r1(3) - r2(3)) * (r1(3) - r2(3))
|
||||
!
|
||||
! if(dist .ge. 1d-15) then
|
||||
! dist = dsqrt( dist )
|
||||
!
|
||||
! tmp1 = 1.d0 / (1.d0 + dist)
|
||||
!
|
||||
! g12 = dist * tmp1
|
||||
! tmp2 = tmp1 * tmp1 / dist
|
||||
! grad1_g12(1) = tmp2 * (r1(1) - r2(1))
|
||||
! grad1_g12(2) = tmp2 * (r1(2) - r2(2))
|
||||
! grad1_g12(3) = tmp2 * (r1(3) - r2(3))
|
||||
!
|
||||
! else
|
||||
!
|
||||
! grad1_g12(1) = 0.d0
|
||||
! grad1_g12(2) = 0.d0
|
||||
! grad1_g12(3) = 0.d0
|
||||
! g12 = 0.d0
|
||||
!
|
||||
! endif
|
||||
!
|
||||
do p = 1, powmax2
|
||||
g12_power(p) = g12_power(p-1) * g12
|
||||
enddo
|
||||
|
||||
do i_nucl = 1, nucl_num
|
||||
|
||||
rn(1) = nucl_coord(i_nucl,1)
|
||||
rn(2) = nucl_coord(i_nucl,2)
|
||||
rn(3) = nucl_coord(i_nucl,3)
|
||||
|
||||
call jBH_elem_fct_grad_alpha1(r1, rn, f1A, grad1_f1A)
|
||||
! dist = (r1(1) - rn(1)) * (r1(1) - rn(1)) &
|
||||
! + (r1(2) - rn(2)) * (r1(2) - rn(2)) &
|
||||
! + (r1(3) - rn(3)) * (r1(3) - rn(3))
|
||||
! if (dist > 1.d-15) then
|
||||
! dist = dsqrt( dist )
|
||||
!
|
||||
! tmp1 = 1.d0 / (1.d0 + dist)
|
||||
!
|
||||
! f1A = dist * tmp1
|
||||
! tmp2 = tmp1 * tmp1 / dist
|
||||
! grad1_f1A(1) = tmp2 * (r1(1) - rn(1))
|
||||
! grad1_f1A(2) = tmp2 * (r1(2) - rn(2))
|
||||
! grad1_f1A(3) = tmp2 * (r1(3) - rn(3))
|
||||
!
|
||||
! else
|
||||
!
|
||||
! grad1_f1A(1) = 0.d0
|
||||
! grad1_f1A(2) = 0.d0
|
||||
! grad1_f1A(3) = 0.d0
|
||||
! f1A = 0.d0
|
||||
!
|
||||
! endif
|
||||
|
||||
call jBH_elem_fct_grad_alpha1(r2, rn, f2A, grad2_f2A)
|
||||
! dist = (r2(1) - rn(1)) * (r2(1) - rn(1)) &
|
||||
! + (r2(2) - rn(2)) * (r2(2) - rn(2)) &
|
||||
! + (r2(3) - rn(3)) * (r2(3) - rn(3))
|
||||
!
|
||||
! if (dist > 1.d-15) then
|
||||
! dist = dsqrt( dist )
|
||||
!
|
||||
! tmp1 = 1.d0 / (1.d0 + dist)
|
||||
!
|
||||
! f2A = dist * tmp1
|
||||
! tmp2 = tmp1 * tmp1 / dist
|
||||
! grad2_f2A(1) = tmp2 * (r2(1) - rn(1))
|
||||
! grad2_f2A(2) = tmp2 * (r2(2) - rn(2))
|
||||
! grad2_f2A(3) = tmp2 * (r2(3) - rn(3))
|
||||
!
|
||||
! else
|
||||
!
|
||||
! grad2_f2A(1) = 0.d0
|
||||
! grad2_f2A(2) = 0.d0
|
||||
! grad2_f2A(3) = 0.d0
|
||||
! f2A = 0.d0
|
||||
!
|
||||
! endif
|
||||
|
||||
! Compute powers of f1A and f2A
|
||||
do p = 1, powmax1
|
||||
f1A_power(p) = f1A_power(p-1) * f1A
|
||||
f2A_power(p) = f2A_power(p-1) * f2A
|
||||
enddo
|
||||
|
||||
do p = 1, jBH_size
|
||||
mpA = jBH_m(p,i_nucl)
|
||||
npA = jBH_n(p,i_nucl)
|
||||
opA = jBH_o(p,i_nucl)
|
||||
tmp = jBH_c(p,i_nucl)
|
||||
! if (dabs(tmp) <= 1.d-10) cycle
|
||||
!
|
||||
if(mpA .eq. npA) then
|
||||
tmp = tmp * 0.5d0
|
||||
endif
|
||||
|
||||
tmp1 = double_p(mpA) * f1A_power(mpA-1) * f2A_power(npA) + double_p(npA) * f1A_power(npA-1) * f2A_power(mpA)
|
||||
tmp1 = tmp1 * g12_power(opA) * tmp
|
||||
tmp2 = double_p(opA) * g12_power(opA-1) * (f1A_power(mpA) * f2A_power(npA) + f1A_power(npA) * f2A_power(mpA)) * tmp
|
||||
|
||||
gradx(jpoint) = gradx(jpoint) + tmp1 * grad1_f1A(1) + tmp2 * grad1_g12(1)
|
||||
grady(jpoint) = grady(jpoint) + tmp1 * grad1_f1A(2) + tmp2 * grad1_g12(2)
|
||||
gradz(jpoint) = gradz(jpoint) + tmp1 * grad1_f1A(3) + tmp2 * grad1_g12(3)
|
||||
enddo ! p
|
||||
enddo ! i_nucl
|
||||
enddo ! jpoint
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
subroutine jBH_elem_fct_grad_alpha1(r1, r2, fct, grad1_fct)
|
||||
|
||||
implicit none
|
||||
double precision, intent(in) :: r1(3), r2(3)
|
||||
double precision, intent(out) :: fct, grad1_fct(3)
|
||||
double precision :: dist, tmp1, tmp2
|
||||
|
||||
dist = (r1(1) - r2(1)) * (r1(1) - r2(1)) &
|
||||
+ (r1(2) - r2(2)) * (r1(2) - r2(2)) &
|
||||
+ (r1(3) - r2(3)) * (r1(3) - r2(3))
|
||||
|
||||
|
||||
if(dist .ge. 1d-15) then
|
||||
dist = dsqrt( dist )
|
||||
|
||||
tmp1 = 1.d0 / (1.d0 + dist)
|
||||
|
||||
fct = dist * tmp1
|
||||
tmp2 = tmp1 * tmp1 / dist
|
||||
grad1_fct(1) = tmp2 * (r1(1) - r2(1))
|
||||
grad1_fct(2) = tmp2 * (r1(2) - r2(2))
|
||||
grad1_fct(3) = tmp2 * (r1(3) - r2(3))
|
||||
|
||||
else
|
||||
|
||||
grad1_fct(1) = 0.d0
|
||||
grad1_fct(2) = 0.d0
|
||||
grad1_fct(3) = 0.d0
|
||||
fct = 0.d0
|
||||
|
||||
endif
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
43
plugins/local/tc_int/jast_utils_bh.irp.f
Normal file
43
plugins/local/tc_int/jast_utils_bh.irp.f
Normal file
@ -0,0 +1,43 @@
|
||||
|
||||
! ---
|
||||
|
||||
|
||||
|
||||
subroutine jBH_elem_fct_grad(alpha, r1, r2, fct, grad1_fct)
|
||||
|
||||
implicit none
|
||||
double precision, intent(in) :: alpha, r1(3), r2(3)
|
||||
double precision, intent(out) :: fct, grad1_fct(3)
|
||||
double precision :: dist, tmp1, tmp2, dist_inv
|
||||
|
||||
dist = (r1(1) - r2(1)) * (r1(1) - r2(1)) &
|
||||
+ (r1(2) - r2(2)) * (r1(2) - r2(2)) &
|
||||
+ (r1(3) - r2(3)) * (r1(3) - r2(3))
|
||||
|
||||
|
||||
if(dist .ge. 1d-15) then
|
||||
dist_inv = 1.d0/dsqrt( dist )
|
||||
dist = dist_inv * dist
|
||||
|
||||
tmp1 = 1.d0 / (1.d0 + alpha * dist)
|
||||
|
||||
fct = alpha * dist * tmp1
|
||||
tmp2 = alpha * tmp1 * tmp1 * dist_inv
|
||||
grad1_fct(1) = tmp2 * (r1(1) - r2(1))
|
||||
grad1_fct(2) = tmp2 * (r1(2) - r2(2))
|
||||
grad1_fct(3) = tmp2 * (r1(3) - r2(3))
|
||||
|
||||
else
|
||||
|
||||
grad1_fct(1) = 0.d0
|
||||
grad1_fct(2) = 0.d0
|
||||
grad1_fct(3) = 0.d0
|
||||
fct = 0.d0
|
||||
|
||||
endif
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
56
plugins/local/tc_int/write_tc_int.irp.f
Normal file
56
plugins/local/tc_int/write_tc_int.irp.f
Normal file
@ -0,0 +1,56 @@
|
||||
! ---
|
||||
|
||||
program write_tc_int
|
||||
|
||||
implicit none
|
||||
|
||||
print *, ' j2e_type = ', j2e_type
|
||||
print *, ' j1e_type = ', j1e_type
|
||||
print *, ' env_type = ', env_type
|
||||
|
||||
my_grid_becke = .True.
|
||||
PROVIDE tc_grid1_a tc_grid1_r
|
||||
my_n_pt_r_grid = tc_grid1_r
|
||||
my_n_pt_a_grid = tc_grid1_a
|
||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||
|
||||
my_extra_grid_becke = .True.
|
||||
PROVIDE tc_grid2_a tc_grid2_r
|
||||
my_n_pt_r_extra_grid = tc_grid2_r
|
||||
my_n_pt_a_extra_grid = tc_grid2_a
|
||||
touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
|
||||
|
||||
call write_int(6, my_n_pt_r_grid, 'radial external grid over')
|
||||
call write_int(6, my_n_pt_a_grid, 'angular external grid over')
|
||||
|
||||
call write_int(6, my_n_pt_r_extra_grid, 'radial internal grid over')
|
||||
call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
|
||||
|
||||
call main()
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine main()
|
||||
|
||||
implicit none
|
||||
|
||||
PROVIDE io_tc_integ
|
||||
|
||||
print*, 'io_tc_integ = ', io_tc_integ
|
||||
|
||||
if(io_tc_integ .ne. "Write") then
|
||||
print*, 'io_tc_integ != Write'
|
||||
print*, io_tc_integ
|
||||
stop
|
||||
endif
|
||||
|
||||
call provide_int2_grad1_u12_ao()
|
||||
|
||||
call ezfio_set_tc_keywords_io_tc_integ('Read')
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
@ -25,20 +25,22 @@ END_PROVIDER
|
||||
! Last dimension of cholesky_ao is cholesky_ao_num
|
||||
!
|
||||
! https://mogp-emulator.readthedocs.io/en/latest/methods/proc/ProcPivotedCholesky.html
|
||||
!
|
||||
! https://doi.org/10.1016/j.apnum.2011.10.001 : Page 4, Algorithm 1
|
||||
!
|
||||
! https://www.diva-portal.org/smash/get/diva2:396223/FULLTEXT01.pdf
|
||||
END_DOC
|
||||
|
||||
integer*8 :: ndim8
|
||||
integer :: rank
|
||||
double precision :: tau, tau2
|
||||
double precision, pointer :: L(:,:), Delta(:,:)
|
||||
double precision, pointer :: L(:,:)
|
||||
|
||||
double precision :: s
|
||||
double precision :: dscale, dscale_tmp
|
||||
|
||||
double precision, allocatable :: D(:), Ltmp_p(:,:), Ltmp_q(:,:), D_sorted(:), Delta_col(:)
|
||||
double precision, allocatable :: D(:), Ltmp_p(:,:), Ltmp_q(:,:), D_sorted(:), Delta_col(:), Delta(:,:)
|
||||
integer, allocatable :: addr1(:), addr2(:)
|
||||
integer*8, allocatable :: Lset(:), Dset(:), addr3(:)
|
||||
integer*8, allocatable :: Lset(:), Dset(:)
|
||||
logical, allocatable :: computed(:)
|
||||
|
||||
integer :: i,j,k,m,p,q, dj, p2, q2, ii, jj
|
||||
@ -64,11 +66,8 @@ END_PROVIDER
|
||||
|
||||
type(c_ptr) :: c_pointer(2)
|
||||
integer :: fd(2)
|
||||
logical :: delta_on_disk
|
||||
integer :: dgemm_block_size, nqq
|
||||
double precision, allocatable :: dgemm_buffer1(:,:), dgemm_buffer2(:,:)
|
||||
|
||||
PROVIDE nproc
|
||||
PROVIDE nproc ao_cholesky_threshold do_direct_integrals qp_max_mem
|
||||
PROVIDE nucl_coord ao_two_e_integral_schwartz
|
||||
call set_multiple_levels_omp(.False.)
|
||||
|
||||
@ -88,19 +87,8 @@ END_PROVIDER
|
||||
|
||||
else
|
||||
|
||||
PROVIDE nucl_coord ao_two_e_integral_schwartz
|
||||
call set_multiple_levels_omp(.False.)
|
||||
|
||||
call resident_memory(mem0)
|
||||
|
||||
rank_max = min(ndim8,(qp_max_mem*1024_8*1024_8*1024_8/8_8)/ndim8)
|
||||
call mmap(trim(ezfio_work_dir)//'cholesky_ao_tmp', (/ ndim8, rank_max /), 8, fd(1), .False., .True., c_pointer(1))
|
||||
call c_f_pointer(c_pointer(1), L, (/ ndim8, rank_max /))
|
||||
! Deleting the file while it is open makes the file invisible on the filesystem,
|
||||
! and automatically deleted, even if the program crashes
|
||||
iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_ao_tmp', 'R')
|
||||
close(iunit,status='delete')
|
||||
|
||||
if (do_direct_integrals) then
|
||||
if (ao_two_e_integral(1,1,1,1) < huge(1.d0)) then
|
||||
! Trigger providers inside ao_two_e_integral
|
||||
@ -113,8 +101,12 @@ END_PROVIDER
|
||||
tau = ao_cholesky_threshold
|
||||
tau2 = tau*tau
|
||||
|
||||
mem = 6.d0 * memory_of_double8(ndim8) + 6.d0 * memory_of_int8(ndim8)
|
||||
call check_mem(mem, irp_here)
|
||||
rank = 0
|
||||
|
||||
allocate( D(ndim8), Lset(ndim8), Dset(ndim8), D_sorted(ndim8))
|
||||
allocate( addr1(ndim8), addr2(ndim8), Delta_col(ndim8), computed(ndim8) )
|
||||
|
||||
call resident_memory(mem0)
|
||||
|
||||
call print_memory_usage()
|
||||
|
||||
@ -127,59 +119,58 @@ END_PROVIDER
|
||||
print *, '============ ============='
|
||||
|
||||
|
||||
rank = 0
|
||||
|
||||
allocate( D(ndim8), Lset(ndim8), Dset(ndim8), D_sorted(ndim8))
|
||||
allocate( addr1(ndim8), addr2(ndim8), addr3(ndim8) )
|
||||
!print *, 'allocate : (D(ndim8))', memory_of_int8(ndim8)
|
||||
!print *, 'allocate : (Lset(ndim8))', memory_of_int8(ndim8)
|
||||
!print *, 'allocate : (Dset(ndim8))', memory_of_int8(ndim8)
|
||||
!print *, 'allocate : (4,addr(ndim8))', memory_of_int8(4_8*ndim8)
|
||||
|
||||
! 1.
|
||||
k=0
|
||||
i8=0
|
||||
do j=1,ao_num
|
||||
do i=1,ao_num
|
||||
k = k+1
|
||||
addr1(k) = i
|
||||
addr2(k) = j
|
||||
addr3(k) = (i-1)*ao_num + j
|
||||
i8 = i8+1
|
||||
addr1(i8) = i
|
||||
addr2(i8) = j
|
||||
enddo
|
||||
enddo
|
||||
|
||||
if (do_direct_integrals) then
|
||||
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i8) SCHEDULE(dynamic,16)
|
||||
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i8) SCHEDULE(dynamic,21)
|
||||
do i8=ndim8,1,-1
|
||||
D(i8) = ao_two_e_integral(addr1(i8), addr2(i8), &
|
||||
addr1(i8), addr2(i8))
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
else
|
||||
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i8) SCHEDULE(dynamic,16)
|
||||
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i8) SCHEDULE(dynamic,21)
|
||||
do i8=ndim8,1,-1
|
||||
D(i8) = get_ao_two_e_integral(addr1(i8), addr1(i8), &
|
||||
addr2(i8), addr2(i8), &
|
||||
ao_integrals_map)
|
||||
addr2(i8), addr2(i8), ao_integrals_map)
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
endif
|
||||
|
||||
D_sorted(:) = -D(:)
|
||||
call dsort_noidx_big(D_sorted,ndim8)
|
||||
D_sorted(:) = dabs(D_sorted(:))
|
||||
|
||||
D_sorted(:) = -D_sorted(:)
|
||||
Dmax = D_sorted(1)
|
||||
|
||||
! 2.
|
||||
dscale = 1.d0
|
||||
dscale_tmp = dscale*dscale*Dmax
|
||||
np8=0_8
|
||||
do p8=1,ndim8
|
||||
if ( dscale_tmp*D(p8) > tau2 ) then
|
||||
if ( Dmax*D(p8) >= tau2 ) then
|
||||
np8 = np8+1_8
|
||||
Lset(np8) = p8
|
||||
endif
|
||||
enddo
|
||||
np = np8
|
||||
if (np8 > ndim8) stop 'np>ndim8'
|
||||
np = int(np8,4)
|
||||
if (np <= 0) stop 'np<=0'
|
||||
|
||||
rank_max = min(np,20*elec_num*elec_num)
|
||||
call mmap(trim(ezfio_work_dir)//'cholesky_ao_tmp', (/ ndim8, rank_max /), 8, fd(1), .False., .True., c_pointer(1))
|
||||
call c_f_pointer(c_pointer(1), L, (/ ndim8, rank_max /))
|
||||
|
||||
! Deleting the file while it is open makes the file invisible on the filesystem,
|
||||
! and automatically deleted, even if the program crashes
|
||||
iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_ao_tmp', 'R')
|
||||
close(iunit,status='delete')
|
||||
|
||||
|
||||
! 3.
|
||||
N = 0
|
||||
@ -187,82 +178,66 @@ END_PROVIDER
|
||||
! 4.
|
||||
i = 0
|
||||
|
||||
mem = memory_of_double(np) & ! Delta(np,nq)
|
||||
+ (np+1)*memory_of_double(block_size) ! Ltmp_p(np,block_size) + Ltmp_q(nq,block_size)
|
||||
|
||||
! call check_mem(mem)
|
||||
|
||||
! 5.
|
||||
do while ( (Dmax > tau).and.(rank*1_8 < min(ndim8,rank_max)) )
|
||||
do while ( (Dmax > tau).and.(np > 0) )
|
||||
! a.
|
||||
i = i+1
|
||||
|
||||
|
||||
! Inrease s until the arrays fit in memory
|
||||
s = 0.01d0
|
||||
block_size = max(N,24)
|
||||
|
||||
! Determine nq so that Delta fits in memory
|
||||
|
||||
s = 0.1d0
|
||||
Dmin = max(s*Dmax,tau)
|
||||
do nq=2,np-1
|
||||
if (D_sorted(nq) < Dmin) exit
|
||||
enddo
|
||||
|
||||
do while (.True.)
|
||||
|
||||
! b.
|
||||
Dmin = max(s*Dmax,tau)
|
||||
mem = mem0 &
|
||||
+ np*memory_of_double(nq) & ! Delta(np,nq)
|
||||
+ (np+nq)*memory_of_double(block_size) ! Ltmp_p(np,block_size) + Ltmp_q(nq,block_size)
|
||||
|
||||
! c.
|
||||
nq=0
|
||||
do p=1,np
|
||||
if ( D(Lset(p)) > Dmin ) then
|
||||
nq = nq+1
|
||||
Dset(nq) = Lset(p)
|
||||
endif
|
||||
enddo
|
||||
|
||||
|
||||
mem = mem0 &
|
||||
+ np*memory_of_double(nq)
|
||||
|
||||
!print *, 'mem = ', mem
|
||||
if (mem > qp_max_mem/2) then
|
||||
s = s*2.d0
|
||||
if (mem > qp_max_mem*0.5d0) then
|
||||
Dmin = D_sorted(nq/2)
|
||||
do ii=nq/2,np-1
|
||||
if (D_sorted(ii) < Dmin) then
|
||||
nq = ii
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
else
|
||||
exit
|
||||
endif
|
||||
|
||||
if ((s > 1.d0).or.(nq == 0)) then
|
||||
call print_memory_usage()
|
||||
print *, 'Required peak memory: ', mem, 'Gb'
|
||||
call resident_memory(mem)
|
||||
print *, 'Already used memory: ', mem, 'Gb'
|
||||
print *, 'Not enough memory. Reduce cholesky threshold'
|
||||
stop -1
|
||||
endif
|
||||
enddo
|
||||
!call print_memory_usage
|
||||
!print *, 'np, nq, Predicted memory: ', np, nq, mem
|
||||
|
||||
if (s > 0.1d0) then
|
||||
exit
|
||||
endif
|
||||
if (nq <= 0) then
|
||||
print *, nq
|
||||
stop 'bug in cholesky: nq <= 0'
|
||||
endif
|
||||
|
||||
Dmin = D_sorted(nq)
|
||||
nq=0
|
||||
do p=1,np
|
||||
if ( D(Lset(p)) >= Dmin ) then
|
||||
nq = nq+1
|
||||
Dset(nq) = Lset(p)
|
||||
endif
|
||||
enddo
|
||||
|
||||
! d., e.
|
||||
mem = mem0 &
|
||||
+ memory_of_int(nq) &! computed(nq)
|
||||
+ np*memory_of_int(nq) &! computed(nq)
|
||||
+ memory_of_double(np) &! Delta_col(np)
|
||||
+ 7*memory_of_double8(ndim8) &! D, Lset, Dset, D_sorted, addr[1-3]
|
||||
+ np*memory_of_double(nq) &! Delta(np,nq)
|
||||
+ (np+nq)*memory_of_double(block_size) ! Ltmp_p(np,block_size) + Ltmp_q(nq,block_size)
|
||||
|
||||
if (mem > qp_max_mem) then
|
||||
call mmap(trim(ezfio_work_dir)//'cholesky_delta', (/ np*1_8, nq*1_8 /), 8, fd(2), .False., .True., c_pointer(2))
|
||||
call c_f_pointer(c_pointer(2), Delta, (/ np, nq /))
|
||||
! Deleting the file while it is open makes the file invisible on the filesystem,
|
||||
! and automatically deleted, even if the program crashes
|
||||
iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_delta', 'R')
|
||||
close(iunit,status='delete')
|
||||
delta_on_disk = .True.
|
||||
else
|
||||
allocate(Delta(np,nq))
|
||||
delta_on_disk = .False.
|
||||
endif
|
||||
!print *, delta_on_disk
|
||||
|
||||
allocate(Delta_col(np))
|
||||
|
||||
allocate(Delta(np,nq))
|
||||
allocate(Ltmp_p(np,block_size), stat=ierr)
|
||||
!print *, 'allocate : Ltmp_p(np,block_size)', memory_of_double8(np*block_size*1_8), np, block_size
|
||||
|
||||
if (ierr /= 0) then
|
||||
call print_memory_usage()
|
||||
@ -271,7 +246,6 @@ END_PROVIDER
|
||||
endif
|
||||
|
||||
allocate(Ltmp_q(nq,block_size), stat=ierr)
|
||||
!print *, 'allocate : Ltmp_q(nq,block_size)', memory_of_double8(nq*block_size*1_8), nq, block_size
|
||||
|
||||
if (ierr /= 0) then
|
||||
call print_memory_usage()
|
||||
@ -280,11 +254,9 @@ END_PROVIDER
|
||||
endif
|
||||
|
||||
|
||||
allocate(computed(nq))
|
||||
computed(:) = .False.
|
||||
computed(1:nq) = .False.
|
||||
|
||||
|
||||
!print *, 'N, rank, block_size', N, rank, block_size
|
||||
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(k,p,q)
|
||||
do k=1,N
|
||||
!$OMP DO
|
||||
@ -302,50 +274,11 @@ END_PROVIDER
|
||||
!$OMP BARRIER
|
||||
!$OMP END PARALLEL
|
||||
|
||||
PROVIDE nproc
|
||||
if (N>0) then
|
||||
|
||||
if (delta_on_disk) then
|
||||
! Blocking improves I/O performance
|
||||
|
||||
dgemm_block_size = nproc*4
|
||||
|
||||
allocate (dgemm_buffer1(np,dgemm_block_size))
|
||||
allocate (dgemm_buffer2(dgemm_block_size,N))
|
||||
|
||||
do jj=1,nq,dgemm_block_size
|
||||
|
||||
nqq = min(nq, jj+dgemm_block_size-1) - jj + 1
|
||||
|
||||
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q,ii)
|
||||
do ii=1,N
|
||||
do q=jj,jj+nqq-1
|
||||
dgemm_buffer2(q-jj+1,ii) = Ltmp_q(q,ii)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
call dgemm('N', 'T', np, nqq, N, 1.d0, &
|
||||
Ltmp_p, np, dgemm_buffer2, dgemm_block_size, 0.d0, dgemm_buffer1, np)
|
||||
|
||||
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q)
|
||||
do q=jj,jj+nqq-1
|
||||
Delta(:,q) = - dgemm_buffer1(:, q-jj+1)
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
enddo
|
||||
|
||||
deallocate(dgemm_buffer1, dgemm_buffer2)
|
||||
|
||||
else
|
||||
|
||||
call dgemm('N', 'T', np, nq, N, -1.d0, &
|
||||
Ltmp_p(1,1), np, Ltmp_q(1,1), nq, 0.d0, Delta, np)
|
||||
|
||||
endif
|
||||
|
||||
|
||||
else
|
||||
|
||||
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q,j)
|
||||
@ -368,49 +301,20 @@ END_PROVIDER
|
||||
do j=1,nq
|
||||
|
||||
if ( (Qmax <= Dmin).or.(N+j*1_8 > ndim8) ) exit
|
||||
|
||||
! i.
|
||||
rank = N+j
|
||||
if (rank == rank_max) then
|
||||
print *, 'cholesky: rank_max reached'
|
||||
exit
|
||||
endif
|
||||
|
||||
if (iblock == block_size) then
|
||||
|
||||
if (delta_on_disk) then
|
||||
! Blocking improves I/O performance
|
||||
|
||||
dgemm_block_size = nproc*4
|
||||
allocate (dgemm_buffer1(np,dgemm_block_size))
|
||||
allocate (dgemm_buffer2(dgemm_block_size,block_size))
|
||||
|
||||
do jj=1,nq,dgemm_block_size
|
||||
nqq = min(nq, jj+dgemm_block_size-1) - jj + 1
|
||||
|
||||
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q,ii)
|
||||
do ii=1,block_size
|
||||
do q=jj,jj+nqq-1
|
||||
dgemm_buffer2(q-jj+1,ii) = Ltmp_q(q,ii)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
call dgemm('N', 'T', np, nqq, block_size, 1.d0, &
|
||||
Ltmp_p(1,1), np, dgemm_buffer2, dgemm_block_size, 0.d0, dgemm_buffer1, np)
|
||||
|
||||
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q)
|
||||
do q=jj,jj+nqq-1
|
||||
Delta(:,q) = Delta(:,q) - dgemm_buffer1(:, q-jj+1)
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
enddo
|
||||
deallocate(dgemm_buffer1, dgemm_buffer2)
|
||||
|
||||
else
|
||||
|
||||
call dgemm('N','T',np,nq,block_size,-1.d0, &
|
||||
call dgemm('N','T',np,nq,block_size,-1.d0, &
|
||||
Ltmp_p, np, Ltmp_q, nq, 1.d0, Delta, np)
|
||||
|
||||
endif
|
||||
|
||||
iblock = 0
|
||||
iblock = 0
|
||||
|
||||
endif
|
||||
|
||||
@ -438,26 +342,25 @@ END_PROVIDER
|
||||
if (do_direct_integrals) then
|
||||
!$OMP PARALLEL DO PRIVATE(k) SCHEDULE(dynamic,21)
|
||||
do k=1,np
|
||||
Delta_col(k) = 0.d0
|
||||
if (.not.ao_two_e_integral_zero( addr1(Lset(k)), addr1(Dset(m)),&
|
||||
addr2(Lset(k)), addr2(Dset(m)) ) ) then
|
||||
Delta_col(k) = &
|
||||
ao_two_e_integral(addr1(Lset(k)), addr2(Lset(k)),&
|
||||
addr1(Dset(m)), addr2(Dset(m)))
|
||||
else
|
||||
Delta_col(k) = 0.d0
|
||||
endif
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
else
|
||||
PROVIDE ao_integrals_map
|
||||
!$OMP PARALLEL DO PRIVATE(k) SCHEDULE(dynamic,21)
|
||||
do k=1,np
|
||||
Delta_col(k) = 0.d0
|
||||
if (.not.ao_two_e_integral_zero( addr1(Lset(k)), addr1(Dset(m)),&
|
||||
addr2(Lset(k)), addr2(Dset(m)) ) ) then
|
||||
Delta_col(k) = &
|
||||
get_ao_two_e_integral( addr1(Lset(k)), addr1(Dset(m)),&
|
||||
addr2(Lset(k)), addr2(Dset(m)), ao_integrals_map)
|
||||
else
|
||||
Delta_col(k) = 0.d0
|
||||
endif
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
@ -507,35 +410,28 @@ END_PROVIDER
|
||||
|
||||
print '(I10, 4X, ES12.3)', rank, Qmax
|
||||
|
||||
deallocate(Delta_col)
|
||||
deallocate(Ltmp_p)
|
||||
deallocate(Ltmp_q)
|
||||
deallocate(computed)
|
||||
if (delta_on_disk) then
|
||||
call munmap( (/ np*1_8, nq*1_8 /), 8, fd(2), c_pointer(2) )
|
||||
else
|
||||
deallocate(Delta)
|
||||
endif
|
||||
deallocate(Delta)
|
||||
|
||||
! i.
|
||||
N = rank
|
||||
|
||||
! j.
|
||||
Dmax = D(Lset(1))
|
||||
do p=1,np
|
||||
Dmax = max(Dmax, D(Lset(p)))
|
||||
enddo
|
||||
D_sorted(:) = -D(:)
|
||||
call dsort_noidx_big(D_sorted,ndim8)
|
||||
D_sorted(:) = -D_sorted(:)
|
||||
|
||||
Dmax = D_sorted(1)
|
||||
|
||||
dscale = 1.d0
|
||||
dscale_tmp = dscale*dscale*Dmax
|
||||
np8=0_8
|
||||
do p8=1,ndim8
|
||||
if ( dscale_tmp*D(p8) > tau2 ) then
|
||||
if ( Dmax*D(p8) >= tau2 ) then
|
||||
np8 = np8+1_8
|
||||
Lset(np8) = p8
|
||||
endif
|
||||
enddo
|
||||
np = np8
|
||||
np = int(np8,4)
|
||||
|
||||
enddo
|
||||
|
||||
@ -543,8 +439,11 @@ END_PROVIDER
|
||||
print *, '============ ============='
|
||||
print *, ''
|
||||
|
||||
deallocate( D, Lset, Dset, D_sorted )
|
||||
deallocate( addr1, addr2, Delta_col, computed )
|
||||
|
||||
|
||||
allocate(cholesky_ao(ao_num,ao_num,rank), stat=ierr)
|
||||
!print *, 'allocate : cholesky_ao(ao_num,ao_num,rank)', memory_of_double8(ao_num*ao_num*rank*1_8)
|
||||
|
||||
if (ierr /= 0) then
|
||||
call print_memory_usage()
|
||||
@ -556,7 +455,7 @@ END_PROVIDER
|
||||
!$OMP PARALLEL DO PRIVATE(k,j)
|
||||
do k=1,rank
|
||||
do j=1,ao_num
|
||||
cholesky_ao(1:ao_num,j,k) = L((j-1)*ao_num+1:j*ao_num,k)
|
||||
cholesky_ao(1:ao_num,j,k) = L((j-1_8)*ao_num+1_8:1_8*j*ao_num,k)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
@ -581,5 +480,6 @@ END_PROVIDER
|
||||
call wall_time(wall1)
|
||||
print*,'Time to provide AO cholesky vectors = ',(wall1-wall0)/60.d0, ' min'
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
@ -1,2 +1,3 @@
|
||||
gpu
|
||||
hartree_fock
|
||||
utils_cc
|
||||
|
@ -1,4 +1,5 @@
|
||||
subroutine run_ccsd_space_orb
|
||||
use gpu
|
||||
|
||||
implicit none
|
||||
|
||||
@ -9,16 +10,28 @@ subroutine run_ccsd_space_orb
|
||||
double precision :: uncorr_energy,energy, max_elem, max_r, max_r1, max_r2,ta,tb
|
||||
logical :: not_converged
|
||||
|
||||
double precision, allocatable :: t2(:,:,:,:), r2(:,:,:,:), tau(:,:,:,:), tau_x(:,:,:,:)
|
||||
double precision, allocatable :: t1(:,:), r1(:,:)
|
||||
double precision, allocatable :: H_oo(:,:), H_vv(:,:), H_vo(:,:)
|
||||
type(gpu_double4) :: t2, r2, tau, tau_x
|
||||
type(gpu_double2) :: t1, r1
|
||||
type(gpu_double2) :: H_oo, H_vv, H_vo
|
||||
|
||||
type(gpu_double2) :: d_cc_space_f_oo, d_cc_space_f_vo
|
||||
type(gpu_double2) :: d_cc_space_f_ov, d_cc_space_f_vv
|
||||
|
||||
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_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, d_cc_space_v_ovvo, d_cc_space_v_ovoo
|
||||
|
||||
double precision, allocatable :: all_err(:,:), all_t(:,:)
|
||||
integer, allocatable :: list_occ(:), list_vir(:)
|
||||
integer(bit_kind) :: det(N_int,2)
|
||||
integer :: nO, nV, nOa, nVa
|
||||
|
||||
if (do_ao_cholesky) then
|
||||
call set_multiple_levels_omp(.False.)
|
||||
|
||||
if (do_mo_cholesky) then
|
||||
PROVIDE cholesky_mo_transp
|
||||
FREE cholesky_ao
|
||||
else
|
||||
@ -49,11 +62,77 @@ subroutine run_ccsd_space_orb
|
||||
!print*,'occ',list_occ
|
||||
!print*,'vir',list_vir
|
||||
|
||||
allocate(t2(nO,nO,nV,nV), r2(nO,nO,nV,nV))
|
||||
allocate(tau(nO,nO,nV,nV))
|
||||
allocate(tau_x(nO,nO,nV,nV))
|
||||
allocate(t1(nO,nV), r1(nO,nV))
|
||||
allocate(H_oo(nO,nO), H_vv(nV,nV), H_vo(nV,nO))
|
||||
! GPU arrays
|
||||
call gpu_allocate(d_cc_space_f_oo, nO, nO)
|
||||
call gpu_allocate(d_cc_space_f_vo, nV, nO)
|
||||
call gpu_allocate(d_cc_space_f_ov, nO, nV)
|
||||
call gpu_allocate(d_cc_space_f_vv, nV, nV)
|
||||
|
||||
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_ov, d_cc_space_f_ov)
|
||||
call gpu_upload(cc_space_f_vv, d_cc_space_f_vv)
|
||||
|
||||
! FREE cc_space_f_oo
|
||||
! FREE cc_space_f_vo
|
||||
! FREE cc_space_f_vv
|
||||
|
||||
if (do_mo_cholesky) then
|
||||
call gpu_allocate(d_cc_space_v_oo_chol, cholesky_mo_num, nO, nO)
|
||||
call gpu_allocate(d_cc_space_v_ov_chol, cholesky_mo_num, nO, nV)
|
||||
call gpu_allocate(d_cc_space_v_vo_chol, cholesky_mo_num, nV, nO)
|
||||
call gpu_allocate(d_cc_space_v_vv_chol, cholesky_mo_num, nV, nV)
|
||||
|
||||
call gpu_upload(cc_space_v_oo_chol, d_cc_space_v_oo_chol)
|
||||
call gpu_upload(cc_space_v_ov_chol, d_cc_space_v_ov_chol)
|
||||
call gpu_upload(cc_space_v_vo_chol, d_cc_space_v_vo_chol)
|
||||
call gpu_upload(cc_space_v_vv_chol, d_cc_space_v_vv_chol)
|
||||
|
||||
! FREE cc_space_v_oo_chol
|
||||
! FREE cc_space_v_ov_chol
|
||||
! FREE cc_space_v_vo_chol
|
||||
! FREE cc_space_v_vv_chol
|
||||
endif
|
||||
|
||||
call gpu_allocate(d_cc_space_v_oovv, nO, nO, nV, nV)
|
||||
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
|
||||
! FREE cc_space_v_oovo
|
||||
! FREE cc_space_v_oovv
|
||||
! 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)
|
||||
call gpu_allocate(tau, nO,nO,nV,nV)
|
||||
call gpu_allocate(tau_x, nO,nO,nV,nV)
|
||||
call gpu_allocate(t1, nO,nV)
|
||||
call gpu_allocate(r1, nO,nV)
|
||||
call gpu_allocate(H_oo, nO, nO)
|
||||
call gpu_allocate(H_vo, nV, nO)
|
||||
call gpu_allocate(H_vv, nV, nV)
|
||||
|
||||
if (cc_update_method == 'diis') then
|
||||
double precision :: rss, diis_mem, extra_mem
|
||||
@ -95,14 +174,22 @@ subroutine run_ccsd_space_orb
|
||||
endif
|
||||
|
||||
! Init
|
||||
call guess_t1(nO,nV,cc_space_f_o,cc_space_f_v,cc_space_f_ov,t1)
|
||||
call guess_t2(nO,nV,cc_space_f_o,cc_space_f_v,cc_space_v_oovv,t2)
|
||||
call update_tau_space(nO,nV,t1,t2,tau)
|
||||
double precision, allocatable :: h_t1(:,:), h_t2(:,:,:,:)
|
||||
allocate(h_t1(nO,nV), h_t2(nO,nO,nV,nV))
|
||||
|
||||
call guess_t1(nO,nV,cc_space_f_o,cc_space_f_v,cc_space_f_ov,h_t1)
|
||||
call gpu_upload(h_t1, t1)
|
||||
|
||||
call guess_t2(nO,nV,cc_space_f_o,cc_space_f_v,cc_space_v_oovv,h_t2)
|
||||
call gpu_upload(h_t2, t2)
|
||||
|
||||
|
||||
call update_tau_space(nO,nV,h_t1,t1,t2,tau)
|
||||
call update_tau_x_space(nO,nV,tau,tau_x)
|
||||
!print*,'hf_energy', hf_energy
|
||||
call det_energy(det,uncorr_energy)
|
||||
print*,'Det energy', uncorr_energy
|
||||
call ccsd_energy_space_x(nO,nV,tau_x,t1,energy)
|
||||
|
||||
call ccsd_energy_space_x(nO,nV,d_cc_space_v_oovv,d_cc_space_f_vo,tau_x,t1,energy)
|
||||
print*,'Guess energy', uncorr_energy+energy, energy
|
||||
|
||||
nb_iter = 0
|
||||
@ -118,43 +205,45 @@ subroutine run_ccsd_space_orb
|
||||
do while (not_converged)
|
||||
|
||||
! Residue
|
||||
if (do_ao_cholesky) then
|
||||
! if (.False.) then
|
||||
call compute_H_oo_chol(nO,nV,tau_x,H_oo)
|
||||
call compute_H_vv_chol(nO,nV,tau_x,H_vv)
|
||||
call compute_H_vo_chol(nO,nV,t1,H_vo)
|
||||
if (do_mo_cholesky) then
|
||||
call compute_H_oo_chol(nO,nV,tau_x,d_cc_space_f_oo, d_cc_space_v_ov_chol,d_cc_space_v_vo_chol,H_oo)
|
||||
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_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
|
||||
call compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
|
||||
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_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, &
|
||||
d_cc_space_f_vo, &
|
||||
r2, max_r2)
|
||||
else
|
||||
call compute_H_oo(nO,nV,t1,t2,tau,H_oo)
|
||||
call compute_H_vv(nO,nV,t1,t2,tau,H_vv)
|
||||
call compute_H_vo(nO,nV,t1,t2,H_vo)
|
||||
call compute_H_oo(nO,nV,t1%f,t2%f,tau%f,H_oo%f)
|
||||
call compute_H_vv(nO,nV,t1%f,t2%f,tau%f,H_vv%f)
|
||||
call compute_H_vo(nO,nV,t1%f,t2%f,H_vo%f)
|
||||
|
||||
call compute_r1_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
|
||||
call compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
|
||||
call compute_r1_space(nO,nV,t1%f,t2%f,tau%f,H_oo%f,H_vv%f,H_vo%f,r1%f,max_r1)
|
||||
call compute_r2_space(nO,nV,t1%f,t2%f,tau%f,H_oo%f,H_vv%f,H_vo%f,r2%f,max_r2)
|
||||
endif
|
||||
max_r = max(max_r1,max_r2)
|
||||
|
||||
! Update
|
||||
if (cc_update_method == 'diis') then
|
||||
!call update_t_ccsd(nO,nV,nb_iter,f_o,f_v,r1,r2,t1,t2,all_err1,all_err2,all_t1,all_t2)
|
||||
!call update_t_ccsd_diis(nO,nV,nb_iter,f_o,f_v,r1,r2,t1,t2,all_err1,all_err2,all_t1,all_t2)
|
||||
call update_t_ccsd_diis_v3(nO,nV,nb_iter,cc_space_f_o,cc_space_f_v,r1,r2,t1,t2,all_err,all_t)
|
||||
call update_t_ccsd_diis_v3(nO,nV,nb_iter,cc_space_f_o,cc_space_f_v,r1%f,r2%f,t1%f,t2%f,all_err,all_t)
|
||||
|
||||
! Standard update as T = T - Delta
|
||||
elseif (cc_update_method == 'none') then
|
||||
call update_t1(nO,nV,cc_space_f_o,cc_space_f_v,r1,t1)
|
||||
call update_t2(nO,nV,cc_space_f_o,cc_space_f_v,r2,t2)
|
||||
call update_t1(nO,nV,cc_space_f_o,cc_space_f_v,r1%f,t1%f)
|
||||
call update_t2(nO,nV,cc_space_f_o,cc_space_f_v,r2%f,t2%f)
|
||||
else
|
||||
print*,'Unkown cc_method_method: '//cc_update_method
|
||||
endif
|
||||
|
||||
call update_tau_space(nO,nV,t1,t2,tau)
|
||||
call update_tau_space(nO,nV,t1%f,t1,t2,tau)
|
||||
call update_tau_x_space(nO,nV,tau,tau_x)
|
||||
|
||||
! Energy
|
||||
call ccsd_energy_space_x(nO,nV,tau_x,t1,energy)
|
||||
call ccsd_energy_space_x(nO,nV,d_cc_space_v_oovv,d_cc_space_f_vo,tau_x,t1,energy)
|
||||
write(*,'(A3,I6,A3,F18.12,A3,F16.12,A3,ES10.2,A3,ES10.2,A2)') ' | ',nb_iter,' | ', uncorr_energy+energy,' | ', energy,' | ', max_r1,' | ', max_r2,' |'
|
||||
|
||||
nb_iter = nb_iter + 1
|
||||
@ -179,8 +268,8 @@ subroutine run_ccsd_space_orb
|
||||
print*,''
|
||||
|
||||
if (write_amplitudes) then
|
||||
call write_t1(nO,nV,t1)
|
||||
call write_t2(nO,nV,t2)
|
||||
call write_t1(nO,nV,t1%f)
|
||||
call write_t2(nO,nV,t2%f)
|
||||
call ezfio_set_utils_cc_io_amplitudes('Read')
|
||||
endif
|
||||
|
||||
@ -189,7 +278,14 @@ subroutine run_ccsd_space_orb
|
||||
deallocate(all_err,all_t)
|
||||
endif
|
||||
|
||||
deallocate(H_vv,H_oo,H_vo,r1,r2,tau)
|
||||
call gpu_deallocate(H_oo)
|
||||
call gpu_deallocate(H_vv)
|
||||
call gpu_deallocate(H_vo)
|
||||
|
||||
call gpu_deallocate(r1)
|
||||
call gpu_deallocate(r2)
|
||||
call gpu_deallocate(tau)
|
||||
call gpu_deallocate(tau_x)
|
||||
|
||||
! CCSD(T)
|
||||
double precision :: e_t, e_t_err
|
||||
@ -197,28 +293,14 @@ subroutine run_ccsd_space_orb
|
||||
|
||||
if (cc_par_t .and. elec_alpha_num + elec_beta_num > 2) then
|
||||
|
||||
! Dumb way
|
||||
!call wall_time(ta)
|
||||
!call ccsd_par_t_space(nO,nV,t1,t2,e_t)
|
||||
!call wall_time(tb)
|
||||
!print*,'Time: ',tb-ta, ' s'
|
||||
|
||||
!print*,''
|
||||
!write(*,'(A15,F18.12,A3)') ' E(CCSD(T)) = ', uncorr_energy + energy + e_t, ' Ha'
|
||||
!write(*,'(A15,F18.12,A3)') ' E(T) = ', e_t, ' Ha'
|
||||
!write(*,'(A15,F18.12,A3)') ' Correlation = ', energy + e_t, ' Ha'
|
||||
!print*,''
|
||||
|
||||
! New
|
||||
e_t = uncorr_energy + energy ! For print in (T) call
|
||||
e_t_err = 0.d0
|
||||
|
||||
print*,'Computing (T) correction...'
|
||||
call wall_time(ta)
|
||||
! call ccsd_par_t_space_v3(nO,nV,t1,t2,cc_space_f_o,cc_space_f_v &
|
||||
! ,cc_space_v_vvvo,cc_space_v_vvoo,cc_space_v_vooo,e_t)
|
||||
|
||||
call ccsd_par_t_space_stoch(nO,nV,t1,t2,cc_space_f_o,cc_space_f_v &
|
||||
call ccsd_par_t_space_stoch(nO,nV,t1%f,t2%f,cc_space_f_o,cc_space_f_v &
|
||||
,cc_space_v_vvvo,cc_space_v_vvoo,cc_space_v_vooo,e_t, e_t_err)
|
||||
|
||||
call wall_time(tb)
|
||||
@ -233,168 +315,161 @@ subroutine run_ccsd_space_orb
|
||||
|
||||
call save_energy(uncorr_energy + energy, e_t)
|
||||
|
||||
deallocate(t1,t2)
|
||||
deallocate(h_t1, h_t2)
|
||||
if (do_mo_cholesky) then
|
||||
call gpu_deallocate(d_cc_space_v_oo_chol)
|
||||
call gpu_deallocate(d_cc_space_v_ov_chol)
|
||||
call gpu_deallocate(d_cc_space_v_vo_chol)
|
||||
call gpu_deallocate(d_cc_space_v_vv_chol)
|
||||
endif
|
||||
|
||||
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_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)
|
||||
call gpu_deallocate(d_cc_space_f_ov)
|
||||
call gpu_deallocate(d_cc_space_f_vv)
|
||||
|
||||
call gpu_deallocate(t1)
|
||||
call gpu_deallocate(t2)
|
||||
|
||||
end
|
||||
|
||||
! Energy
|
||||
|
||||
subroutine ccsd_energy_space(nO,nV,tau,t1,energy)
|
||||
|
||||
subroutine ccsd_energy_space_x(nO,nV,d_cc_space_v_oovv,d_cc_space_f_vo,tau_x,t1,energy)
|
||||
use gpu
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: nO, nV
|
||||
double precision, intent(in) :: tau(nO,nO,nV,nV)
|
||||
double precision, intent(in) :: t1(nO,nV)
|
||||
double precision, intent(out) :: energy
|
||||
integer, intent(in) :: nO, nV
|
||||
type(gpu_double4), intent(in) :: tau_x, d_cc_space_v_oovv
|
||||
type(gpu_double2), intent(in) :: t1, d_cc_space_f_vo
|
||||
double precision, intent(out) :: energy
|
||||
|
||||
! internal
|
||||
integer :: i,j,a,b
|
||||
double precision :: e
|
||||
|
||||
energy = 0d0
|
||||
!$omp parallel &
|
||||
!$omp shared(nO,nV,energy,tau,t1,&
|
||||
!$omp cc_space_f_vo,cc_space_w_oovv) &
|
||||
!$omp private(i,j,a,b,e) &
|
||||
!$omp default(none)
|
||||
e = 0d0
|
||||
!$omp do
|
||||
do a = 1, nV
|
||||
do i = 1, nO
|
||||
e = e + 2d0 * cc_space_f_vo(a,i) * t1(i,a)
|
||||
enddo
|
||||
enddo
|
||||
!$omp end do nowait
|
||||
!$omp do
|
||||
do b = 1, nV
|
||||
do a = 1, nV
|
||||
do j = 1, nO
|
||||
do i = 1, nO
|
||||
e = e + tau(i,j,a,b) * cc_space_w_oovv(i,j,a,b)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$omp end do nowait
|
||||
!$omp critical
|
||||
energy = energy + e
|
||||
!$omp end critical
|
||||
!$omp end parallel
|
||||
type(gpu_stream) :: s1, s2
|
||||
call gpu_stream_create(s1)
|
||||
call gpu_stream_create(s2)
|
||||
|
||||
end
|
||||
call gpu_set_stream(blas_handle,s1)
|
||||
call gpu_ddot(blas_handle, nO*nV, d_cc_space_f_vo%f(1,1), 1, t1%f(1,1), 1, e)
|
||||
|
||||
subroutine ccsd_energy_space_x(nO,nV,tau_x,t1,energy)
|
||||
call gpu_set_stream(blas_handle,s2)
|
||||
call gpu_ddot_64(blas_handle, nO*nO*nV*nV*1_8, tau_x%f(1,1,1,1), 1_8, d_cc_space_v_oovv%f(1,1,1,1), 1_8, energy)
|
||||
call gpu_set_stream(blas_handle,gpu_default_stream)
|
||||
|
||||
implicit none
|
||||
call gpu_synchronize()
|
||||
call gpu_stream_destroy(s1)
|
||||
call gpu_stream_destroy(s2)
|
||||
|
||||
integer, intent(in) :: nO, nV
|
||||
double precision, intent(in) :: tau_x(nO,nO,nV,nV)
|
||||
double precision, intent(in) :: t1(nO,nV)
|
||||
double precision, intent(out) :: energy
|
||||
|
||||
! internal
|
||||
integer :: i,j,a,b
|
||||
double precision :: e
|
||||
|
||||
energy = 0d0
|
||||
!$omp parallel &
|
||||
!$omp shared(nO,nV,energy,tau_x,t1,&
|
||||
!$omp cc_space_f_vo,cc_space_v_oovv) &
|
||||
!$omp private(i,j,a,b,e) &
|
||||
!$omp default(none)
|
||||
e = 0d0
|
||||
!$omp do
|
||||
do a = 1, nV
|
||||
do i = 1, nO
|
||||
e = e + 2d0 * cc_space_f_vo(a,i) * t1(i,a)
|
||||
enddo
|
||||
enddo
|
||||
!$omp end do nowait
|
||||
!$omp do
|
||||
do b = 1, nV
|
||||
do a = 1, nV
|
||||
do j = 1, nO
|
||||
do i = 1, nO
|
||||
e = e + tau_x(i,j,a,b) * cc_space_v_oovv(i,j,a,b)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$omp end do nowait
|
||||
!$omp critical
|
||||
energy = energy + e
|
||||
!$omp end critical
|
||||
!$omp end parallel
|
||||
energy = energy + 2.d0*e
|
||||
|
||||
end
|
||||
|
||||
! Tau
|
||||
|
||||
subroutine update_tau_space(nO,nV,t1,t2,tau)
|
||||
|
||||
subroutine update_tau_space(nO,nV,h_t1,t1,t2,tau)
|
||||
use gpu
|
||||
implicit none
|
||||
|
||||
! in
|
||||
integer, intent(in) :: nO, nV
|
||||
double precision, intent(in) :: t1(nO,nV), t2(nO,nO,nV,nV)
|
||||
double precision, intent(in) :: h_t1(nO,nV)
|
||||
type(gpu_double2), intent(in) :: t1
|
||||
type(gpu_double4), intent(in) :: t2
|
||||
|
||||
! out
|
||||
double precision, intent(out) :: tau(nO,nO,nV,nV)
|
||||
type(gpu_double4) :: tau
|
||||
|
||||
! internal
|
||||
integer :: i,j,a,b
|
||||
|
||||
type(gpu_stream) :: stream(nV)
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP SHARED(nO,nV,tau,t2,t1) &
|
||||
!$OMP SHARED(nO,nV,tau,t2,t1,h_t1,stream,blas_handle) &
|
||||
!$OMP PRIVATE(i,j,a,b) &
|
||||
!$OMP DEFAULT(NONE)
|
||||
!$OMP DO
|
||||
do b = 1, nV
|
||||
do a = 1, nV
|
||||
do j = 1, nO
|
||||
do i = 1, nO
|
||||
tau(i,j,a,b) = t2(i,j,a,b) + t1(i,a) * t1(j,b)
|
||||
enddo
|
||||
enddo
|
||||
do b=1,nV
|
||||
call gpu_stream_create(stream(b))
|
||||
call gpu_set_stream(blas_handle,stream(b))
|
||||
do j=1,nO
|
||||
call gpu_dgeam(blas_handle, 'N', 'N', nO, nV, &
|
||||
1.d0, t2%f(1,j,1,b), nO*nO, &
|
||||
h_t1(j,b), t1%f(1,1), nO, &
|
||||
tau%f(1,j,1,b), nO*nO)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call gpu_synchronize()
|
||||
|
||||
do b=1,nV
|
||||
call gpu_stream_destroy(stream(b))
|
||||
enddo
|
||||
call gpu_set_stream(blas_handle,gpu_default_stream)
|
||||
|
||||
|
||||
end
|
||||
|
||||
subroutine update_tau_x_space(nO,nV,tau,tau_x)
|
||||
|
||||
use gpu
|
||||
implicit none
|
||||
|
||||
! in
|
||||
integer, intent(in) :: nO, nV
|
||||
double precision, intent(in) :: tau(nO,nO,nV,nV)
|
||||
integer, intent(in) :: nO, nV
|
||||
type(gpu_double4), intent(in) :: tau
|
||||
|
||||
! out
|
||||
double precision, intent(out) :: tau_x(nO,nO,nV,nV)
|
||||
type(gpu_double4) :: tau_x
|
||||
|
||||
! internal
|
||||
integer :: i,j,a,b
|
||||
|
||||
type(gpu_stream) :: stream(nV)
|
||||
|
||||
do a=1,nV
|
||||
call gpu_stream_create(stream(a))
|
||||
enddo
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP SHARED(nO,nV,tau,tau_x) &
|
||||
!$OMP PRIVATE(i,j,a,b) &
|
||||
!$OMP SHARED(nO,nV,tau,tau_x,stream,blas_handle) &
|
||||
!$OMP PRIVATE(a,b) &
|
||||
!$OMP DEFAULT(NONE)
|
||||
!$OMP DO
|
||||
do b = 1, nV
|
||||
do a = 1, nV
|
||||
do j = 1, nO
|
||||
do i = 1, nO
|
||||
tau_x(i,j,a,b) = 2.d0*tau(i,j,a,b) - tau(i,j,b,a)
|
||||
enddo
|
||||
enddo
|
||||
do b=1,nV
|
||||
do a=1,nV
|
||||
call gpu_set_stream(blas_handle,stream(a))
|
||||
call gpu_dgeam(blas_handle, 'N', 'N', nO, nO, &
|
||||
2.d0, tau%f(1,1,a,b), nO, &
|
||||
-1.d0, tau%f(1,1,b,a), nO, &
|
||||
tau_x%f(1,1,a,b), nO)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call gpu_set_stream(blas_handle,gpu_default_stream)
|
||||
call gpu_synchronize()
|
||||
|
||||
do b=1,nV
|
||||
call gpu_stream_destroy(stream(b))
|
||||
enddo
|
||||
|
||||
|
||||
end
|
||||
|
||||
! R1
|
||||
|
File diff suppressed because it is too large
Load Diff
1
src/gpu/NEED
Normal file
1
src/gpu/NEED
Normal file
@ -0,0 +1 @@
|
||||
gpu_arch
|
6
src/gpu/README.rst
Normal file
6
src/gpu/README.rst
Normal file
@ -0,0 +1,6 @@
|
||||
===
|
||||
gpu
|
||||
===
|
||||
|
||||
Bindings for GPU routines (architecture independent).
|
||||
Architecture-dependent files are in gpu_arch.
|
41
src/gpu/gpu.h
Normal file
41
src/gpu/gpu.h
Normal file
@ -0,0 +1,41 @@
|
||||
#include <stdint.h>
|
||||
|
||||
int gpu_ndevices();
|
||||
void gpu_set_device(int32_t i);
|
||||
|
||||
void gpu_allocate(void** ptr, const int64_t n);
|
||||
void gpu_free(void** ptr);
|
||||
|
||||
void gpu_upload(const void* cpu_ptr, void* gpu_ptr, const int64_t n);
|
||||
void gpu_download(const void* gpu_ptr, void* cpu_ptr, const int64_t n);
|
||||
void gpu_copy(const void* gpu_ptr_src, void* gpu_ptr_dest, const int64_t n);
|
||||
|
||||
void gpu_stream_create(void** ptr);
|
||||
void gpu_stream_destroy(void** ptr);
|
||||
void gpu_set_stream(void* handle, void* stream);
|
||||
void gpu_synchronize();
|
||||
|
||||
void gpu_blas_create(void** handle);
|
||||
void gpu_blas_destroy(void** handle);
|
||||
|
||||
void gpu_ddot(const void* handle, const int64_t n, const double* x, const int64_t incx, const double* y, const int64_t incy, double* result);
|
||||
|
||||
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_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_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_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);
|
26
src/gpu/gpu.irp.f
Normal file
26
src/gpu/gpu.irp.f
Normal file
@ -0,0 +1,26 @@
|
||||
use gpu
|
||||
|
||||
BEGIN_PROVIDER [ type(gpu_blas), blas_handle ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Handle for cuBLAS or RocBLAS
|
||||
END_DOC
|
||||
call gpu_blas_create(blas_handle)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ type(gpu_stream), gpu_default_stream ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Default stream
|
||||
END_DOC
|
||||
gpu_default_stream%c = C_NULL_PTR
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, gpu_num ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of usable GPUs
|
||||
END_DOC
|
||||
gpu_num = gpu_ndevices()
|
||||
END_PROVIDER
|
||||
|
707
src/gpu/gpu_module.F90
Normal file
707
src/gpu/gpu_module.F90
Normal file
@ -0,0 +1,707 @@
|
||||
module gpu
|
||||
use, intrinsic :: iso_c_binding
|
||||
implicit none
|
||||
|
||||
! Data types
|
||||
! ----------
|
||||
|
||||
type gpu_double1
|
||||
type(c_ptr) :: c
|
||||
double precision, pointer :: f(:)
|
||||
end type
|
||||
|
||||
type gpu_double2
|
||||
type(c_ptr) :: c
|
||||
double precision, pointer :: f(:,:)
|
||||
end type
|
||||
|
||||
type gpu_double3
|
||||
type(c_ptr) :: c
|
||||
double precision, pointer :: f(:,:,:)
|
||||
end type
|
||||
|
||||
type gpu_double4
|
||||
type(c_ptr) :: c
|
||||
double precision, pointer :: f(:,:,:,:)
|
||||
end type
|
||||
|
||||
type gpu_double5
|
||||
type(c_ptr) :: c
|
||||
double precision, pointer :: f(:,:,:,:,:)
|
||||
end type
|
||||
|
||||
type gpu_double6
|
||||
type(c_ptr) :: c
|
||||
double precision, pointer :: f(:,:,:,:,:,:)
|
||||
end type
|
||||
|
||||
|
||||
type gpu_blas
|
||||
type(c_ptr) :: c
|
||||
end type
|
||||
|
||||
type gpu_stream
|
||||
type(c_ptr) :: c
|
||||
end type
|
||||
|
||||
|
||||
! C interfaces
|
||||
! ------------
|
||||
|
||||
interface
|
||||
logical(c_bool) function no_gpu() bind(C)
|
||||
import
|
||||
end function
|
||||
|
||||
integer function gpu_ndevices() bind(C)
|
||||
import
|
||||
end function
|
||||
|
||||
subroutine gpu_set_device(id) bind(C)
|
||||
import
|
||||
integer(c_int32_t), value :: id
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_allocate_c(ptr, n) bind(C, name='gpu_allocate')
|
||||
import
|
||||
type(c_ptr) :: ptr
|
||||
integer(c_int64_t), value :: n
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_deallocate_c(ptr) bind(C, name='gpu_deallocate')
|
||||
import
|
||||
type(c_ptr) :: ptr
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_upload_c(cpu_ptr, gpu_ptr, n) bind(C, name='gpu_upload')
|
||||
import
|
||||
type(c_ptr), value :: cpu_ptr
|
||||
type(c_ptr), value :: gpu_ptr
|
||||
integer(c_int64_t), value :: n
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_download_c(gpu_ptr, cpu_ptr, n) bind(C, name='gpu_download')
|
||||
import
|
||||
type(c_ptr), value :: gpu_ptr
|
||||
type(c_ptr), value :: cpu_ptr
|
||||
integer(c_int64_t), value :: n
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_copy_c(gpu_ptr_src, gpu_ptr_dest, n) bind(C, name='gpu_copy')
|
||||
import
|
||||
type(c_ptr), value :: gpu_ptr_src
|
||||
type(c_ptr), value :: gpu_ptr_dest
|
||||
integer(c_int64_t), value :: n
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_stream_create_c(stream) bind(C, name='gpu_stream_create')
|
||||
import
|
||||
type(c_ptr) :: stream
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_stream_destroy_c(stream) bind(C, name='gpu_stream_destroy')
|
||||
import
|
||||
type(c_ptr) :: stream
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_set_stream_c(handle, stream) bind(C, name='gpu_set_stream')
|
||||
import
|
||||
type(c_ptr), value :: handle, stream
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_synchronize() bind(C)
|
||||
import
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_blas_create_c(handle) bind(C, name='gpu_blas_create')
|
||||
import
|
||||
type(c_ptr) :: handle
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_blas_destroy_c(handle) bind(C, name='gpu_blas_destroy')
|
||||
import
|
||||
type(c_ptr) :: handle
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_ddot_c(handle, n, dx, incx, dy, incy, res) bind(C, name='gpu_ddot')
|
||||
import
|
||||
type(c_ptr), value, intent(in) :: handle
|
||||
integer(c_int64_t), value :: n, incx, incy
|
||||
type(c_ptr), value :: dx, dy
|
||||
real(c_double), intent(out) :: res
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_sdot_c(handle, n, dx, incx, dy, incy, res) bind(C, name='gpu_sdot')
|
||||
import
|
||||
type(c_ptr), value, intent(in) :: handle
|
||||
integer(c_int64_t), value :: n, incx, incy
|
||||
type(c_ptr), intent(in), value :: dx, dy
|
||||
real(c_float), intent(out) :: res
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_dgeam_c(handle, transa, transb, m, n, alpha, a, lda, beta, &
|
||||
b, ldb, c, ldc) bind(C, name='gpu_dgeam')
|
||||
import
|
||||
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) :: alpha, beta
|
||||
type(c_ptr), value :: a, b, c
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_sgeam_c(handle, transa, transb, m, n, alpha, a, lda, beta, &
|
||||
b, ldb, c, ldc) bind(C, name='gpu_sgeam')
|
||||
import
|
||||
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) :: alpha, beta
|
||||
real(c_float) :: a, b, c
|
||||
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) :: 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) :: alpha, beta
|
||||
real(c_float) :: a, x, y
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine gpu_dgemm_c(handle, transa, transb, m, n, k, alpha, a, lda, &
|
||||
b, ldb, beta, c, ldc) bind(C, name='gpu_dgemm')
|
||||
import
|
||||
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) :: alpha, beta
|
||||
real(c_double) :: a, b, c
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_sgemm_c(handle, transa, transb, m, n, k, alpha, a, lda, &
|
||||
b, ldb, beta, c, ldc) bind(C, name='gpu_sgemm')
|
||||
import
|
||||
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) :: alpha, beta
|
||||
real(c_float) :: a, b, c
|
||||
end subroutine
|
||||
|
||||
end interface
|
||||
|
||||
|
||||
! Polymorphic interfaces
|
||||
! ----------------------
|
||||
|
||||
interface gpu_allocate
|
||||
procedure gpu_allocate_double1 &
|
||||
,gpu_allocate_double2 &
|
||||
,gpu_allocate_double3 &
|
||||
,gpu_allocate_double4 &
|
||||
,gpu_allocate_double5 &
|
||||
,gpu_allocate_double6 &
|
||||
,gpu_allocate_double1_64 &
|
||||
,gpu_allocate_double2_64 &
|
||||
,gpu_allocate_double3_64 &
|
||||
,gpu_allocate_double4_64 &
|
||||
,gpu_allocate_double5_64 &
|
||||
,gpu_allocate_double6_64
|
||||
end interface gpu_allocate
|
||||
|
||||
interface gpu_deallocate
|
||||
procedure gpu_deallocate_double1 &
|
||||
,gpu_deallocate_double2 &
|
||||
,gpu_deallocate_double3 &
|
||||
,gpu_deallocate_double4 &
|
||||
,gpu_deallocate_double5 &
|
||||
,gpu_deallocate_double6
|
||||
end interface gpu_deallocate
|
||||
|
||||
interface gpu_upload
|
||||
procedure gpu_upload_double1 &
|
||||
,gpu_upload_double2 &
|
||||
,gpu_upload_double3 &
|
||||
,gpu_upload_double4 &
|
||||
,gpu_upload_double5 &
|
||||
,gpu_upload_double6
|
||||
end interface gpu_upload
|
||||
|
||||
interface gpu_download
|
||||
procedure gpu_download_double1 &
|
||||
,gpu_download_double2 &
|
||||
,gpu_download_double3 &
|
||||
,gpu_download_double4 &
|
||||
,gpu_download_double5 &
|
||||
,gpu_download_double6
|
||||
end interface gpu_download
|
||||
|
||||
interface gpu_copy
|
||||
procedure gpu_copy_double1 &
|
||||
,gpu_copy_double2 &
|
||||
,gpu_copy_double3 &
|
||||
,gpu_copy_double4 &
|
||||
,gpu_copy_double5 &
|
||||
,gpu_copy_double6
|
||||
end interface gpu_copy
|
||||
|
||||
|
||||
contains
|
||||
|
||||
|
||||
! gpu_allocate
|
||||
! ------------
|
||||
|
||||
subroutine gpu_allocate_double1(ptr, s)
|
||||
implicit none
|
||||
type(gpu_double1), intent(inout) :: ptr
|
||||
integer, intent(in) :: s
|
||||
|
||||
call gpu_allocate_c(ptr%c, s*8_8)
|
||||
call c_f_pointer(ptr%c, ptr%f, (/ s /))
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_allocate_double2(ptr, s1, s2)
|
||||
implicit none
|
||||
type(gpu_double2), intent(inout) :: ptr
|
||||
integer, intent(in) :: s1, s2
|
||||
|
||||
call gpu_allocate_c(ptr%c, s1*s2*8_8)
|
||||
call c_f_pointer(ptr%c, ptr%f, (/ s1, s2 /))
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_allocate_double3(ptr, s1, s2, s3)
|
||||
implicit none
|
||||
type(gpu_double3), intent(inout) :: ptr
|
||||
integer, intent(in) :: s1, s2, s3
|
||||
|
||||
call gpu_allocate_c(ptr%c, s1*s2*s3*8_8)
|
||||
call c_f_pointer(ptr%c, ptr%f, (/ s1, s2, s3 /))
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_allocate_double4(ptr, s1, s2, s3, s4)
|
||||
implicit none
|
||||
type(gpu_double4), intent(inout) :: ptr
|
||||
integer, intent(in) :: s1, s2, s3, s4
|
||||
|
||||
call gpu_allocate_c(ptr%c, s1*s2*s3*s4*8_8)
|
||||
call c_f_pointer(ptr%c, ptr%f, (/ s1, s2, s3, s4 /))
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_allocate_double5(ptr, s1, s2, s3, s4, s5)
|
||||
implicit none
|
||||
type(gpu_double5), intent(inout) :: ptr
|
||||
integer, intent(in) :: s1, s2, s3, s4, s5
|
||||
|
||||
call gpu_allocate_c(ptr%c, s1*s2*s3*s4*s5*8_8)
|
||||
call c_f_pointer(ptr%c, ptr%f, (/ s1, s2, s3, s4, s5 /))
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_allocate_double6(ptr, s1, s2, s3, s4, s5, s6)
|
||||
implicit none
|
||||
type(gpu_double6), intent(inout) :: ptr
|
||||
integer, intent(in) :: s1, s2, s3, s4, s5, s6
|
||||
|
||||
call gpu_allocate_c(ptr%c, s1*s2*s3*s4*s5*s6*8_8)
|
||||
call c_f_pointer(ptr%c, ptr%f, (/ s1, s2, s3, s4, s5, s6 /))
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine gpu_allocate_double1_64(ptr, s)
|
||||
implicit none
|
||||
type(gpu_double1), intent(inout) :: ptr
|
||||
integer*8, intent(in) :: s
|
||||
|
||||
call gpu_allocate_c(ptr%c, s)
|
||||
call c_f_pointer(ptr%c, ptr%f, (/ s /))
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_allocate_double2_64(ptr, s1, s2)
|
||||
implicit none
|
||||
type(gpu_double2), intent(inout) :: ptr
|
||||
integer*8, intent(in) :: s1, s2
|
||||
|
||||
call gpu_allocate_c(ptr%c, s1*s2*8_8)
|
||||
call c_f_pointer(ptr%c, ptr%f, (/ s1, s2 /))
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_allocate_double3_64(ptr, s1, s2, s3)
|
||||
implicit none
|
||||
type(gpu_double3), intent(inout) :: ptr
|
||||
integer*8, intent(in) :: s1, s2, s3
|
||||
|
||||
call gpu_allocate_c(ptr%c, s1*s2*s3*8_8)
|
||||
call c_f_pointer(ptr%c, ptr%f, (/ s1, s2, s3 /))
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_allocate_double4_64(ptr, s1, s2, s3, s4)
|
||||
implicit none
|
||||
type(gpu_double4), intent(inout) :: ptr
|
||||
integer*8, intent(in) :: s1, s2, s3, s4
|
||||
|
||||
call gpu_allocate_c(ptr%c, s1*s2*s3*s4*8_8)
|
||||
call c_f_pointer(ptr%c, ptr%f, (/ s1, s2, s3, s4 /))
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_allocate_double5_64(ptr, s1, s2, s3, s4, s5)
|
||||
implicit none
|
||||
type(gpu_double5), intent(inout) :: ptr
|
||||
integer*8, intent(in) :: s1, s2, s3, s4, s5
|
||||
|
||||
call gpu_allocate_c(ptr%c, s1*s2*s3*s4*s5*8_8)
|
||||
call c_f_pointer(ptr%c, ptr%f, (/ s1, s2, s3, s4, s5 /))
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_allocate_double6_64(ptr, s1, s2, s3, s4, s5, s6)
|
||||
implicit none
|
||||
type(gpu_double6), intent(inout) :: ptr
|
||||
integer*8, intent(in) :: s1, s2, s3, s4, s5, s6
|
||||
|
||||
call gpu_allocate_c(ptr%c, s1*s2*s3*s4*s5*s6*8_8)
|
||||
call c_f_pointer(ptr%c, ptr%f, (/ s1, s2, s3, s4, s5, s6 /))
|
||||
end subroutine
|
||||
|
||||
|
||||
! gpu_deallocate
|
||||
! --------------
|
||||
|
||||
subroutine gpu_deallocate_double1(ptr)
|
||||
implicit none
|
||||
type(gpu_double1), intent(inout) :: ptr
|
||||
call gpu_deallocate_c(ptr%c)
|
||||
NULLIFY(ptr%f)
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_deallocate_double2(ptr)
|
||||
implicit none
|
||||
type(gpu_double2), intent(inout) :: ptr
|
||||
call gpu_deallocate_c(ptr%c)
|
||||
NULLIFY(ptr%f)
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_deallocate_double3(ptr)
|
||||
implicit none
|
||||
type(gpu_double3), intent(inout) :: ptr
|
||||
call gpu_deallocate_c(ptr%c)
|
||||
NULLIFY(ptr%f)
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_deallocate_double4(ptr)
|
||||
implicit none
|
||||
type(gpu_double4), intent(inout) :: ptr
|
||||
call gpu_deallocate_c(ptr%c)
|
||||
NULLIFY(ptr%f)
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_deallocate_double5(ptr)
|
||||
implicit none
|
||||
type(gpu_double5), intent(inout) :: ptr
|
||||
call gpu_deallocate_c(ptr%c)
|
||||
NULLIFY(ptr%f)
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_deallocate_double6(ptr)
|
||||
implicit none
|
||||
type(gpu_double6), intent(inout) :: ptr
|
||||
call gpu_deallocate_c(ptr%c)
|
||||
NULLIFY(ptr%f)
|
||||
end subroutine
|
||||
|
||||
|
||||
! gpu_upload
|
||||
! ----------
|
||||
|
||||
subroutine gpu_upload_double1(cpu_ptr, gpu_ptr)
|
||||
implicit none
|
||||
double precision, target, intent(in) :: cpu_ptr(*)
|
||||
type(gpu_double1), intent(in) :: gpu_ptr
|
||||
call gpu_upload_c(c_loc(cpu_ptr), gpu_ptr%c, 8_8*size(gpu_ptr%f))
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_upload_double2(cpu_ptr, gpu_ptr)
|
||||
implicit none
|
||||
double precision, target, intent(in) :: cpu_ptr(:,:)
|
||||
type(gpu_double2), intent(in) :: gpu_ptr
|
||||
call gpu_upload_c(c_loc(cpu_ptr), gpu_ptr%c, product(shape(gpu_ptr%f)*1_8)*8_8)
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_upload_double3(cpu_ptr, gpu_ptr)
|
||||
implicit none
|
||||
double precision, target, intent(in) :: cpu_ptr(:,:,:)
|
||||
type(gpu_double3), intent(in) :: gpu_ptr
|
||||
call gpu_upload_c(c_loc(cpu_ptr), gpu_ptr%c, product(shape(gpu_ptr%f)*1_8)*8_8)
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_upload_double4(cpu_ptr, gpu_ptr)
|
||||
implicit none
|
||||
double precision, target, intent(in) :: cpu_ptr(:,:,:,:)
|
||||
type(gpu_double4), intent(in) :: gpu_ptr
|
||||
call gpu_upload_c(c_loc(cpu_ptr), gpu_ptr%c, product(shape(gpu_ptr%f)*1_8)*8_8)
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_upload_double5(cpu_ptr, gpu_ptr)
|
||||
implicit none
|
||||
double precision, target, intent(in) :: cpu_ptr(:,:,:,:,:)
|
||||
type(gpu_double5), intent(in) :: gpu_ptr
|
||||
call gpu_upload_c(c_loc(cpu_ptr), gpu_ptr%c, product(shape(gpu_ptr%f)*1_8)*8_8)
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_upload_double6(cpu_ptr, gpu_ptr)
|
||||
implicit none
|
||||
double precision, target, intent(in) :: cpu_ptr(:,:,:,:,:,:)
|
||||
type(gpu_double6), intent(in) :: gpu_ptr
|
||||
call gpu_upload_c(c_loc(cpu_ptr), gpu_ptr%c, product(shape(gpu_ptr%f)*1_8)*8_8)
|
||||
end subroutine
|
||||
|
||||
|
||||
! gpu_download
|
||||
! ------------
|
||||
|
||||
subroutine gpu_download_double1(gpu_ptr, cpu_ptr)
|
||||
implicit none
|
||||
type(gpu_double1), intent(in) :: gpu_ptr
|
||||
double precision, target, intent(in) :: cpu_ptr(:)
|
||||
call gpu_download_c(gpu_ptr%c, c_loc(cpu_ptr), 8_8*size(gpu_ptr%f))
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_download_double2(gpu_ptr, cpu_ptr)
|
||||
implicit none
|
||||
type(gpu_double2), intent(in) :: gpu_ptr
|
||||
double precision, target, intent(in) :: cpu_ptr(:,:)
|
||||
call gpu_download_c(gpu_ptr%c, c_loc(cpu_ptr), 8_8*product(shape(gpu_ptr%f)*1_8))
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_download_double3(gpu_ptr, cpu_ptr)
|
||||
implicit none
|
||||
type(gpu_double3), intent(in) :: gpu_ptr
|
||||
double precision, target, intent(in) :: cpu_ptr(:,:,:)
|
||||
call gpu_download_c(gpu_ptr%c, c_loc(cpu_ptr), 8_8*product(shape(gpu_ptr%f)*1_8))
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_download_double4(gpu_ptr, cpu_ptr)
|
||||
implicit none
|
||||
type(gpu_double4), intent(in) :: gpu_ptr
|
||||
double precision, target, intent(in) :: cpu_ptr(:,:,:,:)
|
||||
call gpu_download_c(gpu_ptr%c, c_loc(cpu_ptr), 8_8*product(shape(gpu_ptr%f)*1_8))
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_download_double5(gpu_ptr, cpu_ptr)
|
||||
implicit none
|
||||
type(gpu_double5), intent(in) :: gpu_ptr
|
||||
double precision, target, intent(in) :: cpu_ptr(:,:,:,:,:)
|
||||
call gpu_download_c(gpu_ptr%c, c_loc(cpu_ptr), 8_8*product(shape(gpu_ptr%f)*1_8))
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_download_double6(gpu_ptr, cpu_ptr)
|
||||
implicit none
|
||||
type(gpu_double6), intent(in) :: gpu_ptr
|
||||
double precision, target, intent(in) :: cpu_ptr(:,:,:,:,:,:)
|
||||
call gpu_download_c(gpu_ptr%c, c_loc(cpu_ptr), 8_8*product(shape(gpu_ptr%f)*1_8))
|
||||
end subroutine
|
||||
|
||||
! gpu_copy
|
||||
! --------
|
||||
|
||||
subroutine gpu_copy_double1(gpu_ptr_src, gpu_ptr_dest)
|
||||
implicit none
|
||||
type(gpu_double1), intent(in) :: gpu_ptr_src
|
||||
type(gpu_double1), intent(in) :: gpu_ptr_dest
|
||||
call gpu_copy_c(gpu_ptr_src%c, gpu_ptr_dest%c, 8_8*size(gpu_ptr_dest%f))
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_copy_double2(gpu_ptr_src, gpu_ptr_dest)
|
||||
implicit none
|
||||
type(gpu_double2), intent(in) :: gpu_ptr_src
|
||||
type(gpu_double2), intent(in) :: gpu_ptr_dest
|
||||
call gpu_copy_c(gpu_ptr_src%c, gpu_ptr_dest%c, 8_8*product(shape(gpu_ptr_dest%f)*1_8))
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_copy_double3(gpu_ptr_src, gpu_ptr_dest)
|
||||
implicit none
|
||||
type(gpu_double3), intent(in) :: gpu_ptr_src
|
||||
type(gpu_double3), intent(in) :: gpu_ptr_dest
|
||||
call gpu_copy_c(gpu_ptr_src%c, gpu_ptr_dest%c, 8_8*product(shape(gpu_ptr_dest%f)*1_8))
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_copy_double4(gpu_ptr_src, gpu_ptr_dest)
|
||||
implicit none
|
||||
type(gpu_double4), intent(in) :: gpu_ptr_src
|
||||
type(gpu_double4), intent(in) :: gpu_ptr_dest
|
||||
call gpu_copy_c(gpu_ptr_src%c, gpu_ptr_dest%c, 8_8*product(shape(gpu_ptr_dest%f)*1_8))
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_copy_double5(gpu_ptr_src, gpu_ptr_dest)
|
||||
implicit none
|
||||
type(gpu_double5), intent(in) :: gpu_ptr_src
|
||||
type(gpu_double5), intent(in) :: gpu_ptr_dest
|
||||
call gpu_copy_c(gpu_ptr_src%c, gpu_ptr_dest%c, 8_8*product(shape(gpu_ptr_dest%f)*1_8))
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_copy_double6(gpu_ptr_src, gpu_ptr_dest)
|
||||
implicit none
|
||||
type(gpu_double6), intent(in) :: gpu_ptr_src
|
||||
type(gpu_double6), intent(in) :: gpu_ptr_dest
|
||||
call gpu_copy_c(gpu_ptr_src%c, gpu_ptr_dest%c, 8_8*product(shape(gpu_ptr_dest%f)*1_8))
|
||||
end subroutine
|
||||
|
||||
|
||||
! gpu_stream
|
||||
! ----------
|
||||
|
||||
subroutine gpu_stream_create(stream)
|
||||
type(gpu_stream) :: stream
|
||||
call gpu_stream_create_c(stream%c)
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_stream_destroy(stream)
|
||||
type(gpu_stream) :: stream
|
||||
call gpu_stream_destroy_c(stream%c)
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_set_stream(handle, stream)
|
||||
type(gpu_blas) :: handle
|
||||
type(gpu_stream) :: stream
|
||||
call gpu_set_stream_c(handle%c, stream%c)
|
||||
end subroutine
|
||||
|
||||
|
||||
! gpu_blas
|
||||
! --------
|
||||
|
||||
subroutine gpu_blas_create(handle)
|
||||
type(gpu_blas) :: handle
|
||||
call gpu_blas_create_c(handle%c)
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_blas_destroy(handle)
|
||||
type(gpu_blas) :: handle
|
||||
call gpu_blas_destroy_c(handle%c)
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
! dot
|
||||
! ---
|
||||
|
||||
subroutine gpu_ddot(handle, n, dx, incx, dy, incy, res)
|
||||
! use gpu
|
||||
type(gpu_blas), intent(in) :: handle
|
||||
integer*4 :: n, incx, incy
|
||||
double precision, target :: dx, dy
|
||||
double precision, intent(out) :: res
|
||||
call gpu_ddot_c(handle%c, int(n,c_int64_t), c_loc(dx), int(incx,c_int64_t), c_loc(dy), int(incy,c_int64_t), res)
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine gpu_ddot_64(handle, n, dx, incx, dy, incy, res)
|
||||
! use gpu
|
||||
type(gpu_blas), intent(in) :: handle
|
||||
integer*8 :: n, incx, incy
|
||||
double precision, target :: dx, dy
|
||||
double precision, intent(out) :: res
|
||||
call gpu_ddot_c(handle%c, n, c_loc(dx), incx, c_loc(dy), incy, res)
|
||||
end subroutine
|
||||
|
||||
|
||||
! geam
|
||||
! ----
|
||||
|
||||
subroutine gpu_dgeam(handle, transa, transb, m, n, alpha, a, lda, beta, &
|
||||
b, ldb, c, ldc)
|
||||
! use gpu
|
||||
type(gpu_blas), intent(in) :: handle
|
||||
character, intent(in) :: transa, transb
|
||||
integer*4, intent(in) :: m, n, lda, ldb, ldc
|
||||
double precision, intent(in) :: alpha, beta
|
||||
double precision, target :: a, b, c
|
||||
call gpu_dgeam_c(handle%c, transa, transb, int(m,c_int64_t), int(n,c_int64_t), alpha, c_loc(a), int(lda,c_int64_t), beta, &
|
||||
c_loc(b), int(ldb,c_int64_t), c_loc(c), int(ldc,c_int64_t))
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine gpu_dgeam_64(handle, transa, transb, m, n, alpha, a, lda, beta, &
|
||||
b, ldb, c, ldc)
|
||||
! use gpu
|
||||
type(gpu_blas), intent(in) :: handle
|
||||
character, intent(in) :: transa, transb
|
||||
integer*8, intent(in) :: m, n, lda, ldb, ldc
|
||||
double precision, intent(in) :: alpha, beta
|
||||
double precision, target :: a, b, c
|
||||
call gpu_dgeam_c(handle%c, transa, transb, int(m,c_int64_t), int(n,c_int64_t), alpha, c_loc(a), int(lda,c_int64_t), beta, &
|
||||
c_loc(b), int(ldb,c_int64_t), c_loc(c), int(ldc,c_int64_t))
|
||||
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
|
||||
! ----
|
||||
|
||||
subroutine gpu_dgemm(handle, transa, transb, m, n, k, alpha, a, lda, &
|
||||
b, ldb, beta, c, ldc)
|
||||
! use gpu
|
||||
type(gpu_blas), intent(in) :: handle
|
||||
character, intent(in) :: transa, transb
|
||||
integer*4, intent(in) :: m, n, k, lda, ldb, ldc
|
||||
double precision, intent(in) :: alpha, beta
|
||||
double precision :: a, b, c
|
||||
call gpu_dgemm_c(handle%c, transa, transb, int(m,c_int64_t), int(n,c_int64_t), int(k,c_int64_t), &
|
||||
alpha, a, int(lda,c_int64_t), &
|
||||
b, int(ldb,c_int64_t), beta, c, int(ldc,c_int64_t))
|
||||
end subroutine
|
||||
|
||||
subroutine gpu_dgemm_64(handle, transa, transb, m, n, k, alpha, a, lda, &
|
||||
b, ldb, beta, c, ldc)
|
||||
! use gpu
|
||||
type(gpu_blas), intent(in) :: handle
|
||||
character, intent(in) :: transa, transb
|
||||
integer*8, intent(in) :: m, n, k, lda, ldb, ldc
|
||||
double precision, intent(in) :: alpha, beta
|
||||
double precision :: a, b, c
|
||||
call gpu_dgemm_c(handle%c, transa, transb, int(m,c_int64_t), int(n,c_int64_t), int(k,c_int64_t), &
|
||||
alpha, a, int(lda,c_int64_t), b, int(ldb,c_int64_t), beta, c, int(ldc,c_int64_t))
|
||||
end subroutine
|
||||
|
||||
end module
|
@ -194,17 +194,28 @@ END_PROVIDER
|
||||
endif
|
||||
|
||||
|
||||
double precision :: rss
|
||||
double precision :: rss, mem0, mem
|
||||
double precision :: memory_of_double
|
||||
|
||||
integer :: iblock
|
||||
integer, parameter :: block_size = 32
|
||||
integer :: block_size
|
||||
|
||||
call resident_memory(mem0)
|
||||
|
||||
block_size = 1024
|
||||
|
||||
rss = memory_of_double(2.d0*ao_num*ao_num)
|
||||
do
|
||||
mem = mem0 + block_size*rss
|
||||
if ( (block_size < 2).or.(mem < qp_max_mem) ) exit
|
||||
block_size = block_size/2
|
||||
enddo
|
||||
|
||||
call check_mem(block_size*rss, irp_here)
|
||||
|
||||
rss = memory_of_double(ao_num*ao_num)
|
||||
call check_mem(2.d0*block_size*rss, irp_here)
|
||||
allocate(X2(ao_num,ao_num,block_size,2))
|
||||
allocate(X3(ao_num,block_size,ao_num,2))
|
||||
|
||||
|
||||
! ao_two_e_integral_alpha_chol (l,s) -= cholesky_ao(l,m,j) * SCF_density_matrix_ao_beta (m,n) * cholesky_ao(n,s,j)
|
||||
|
||||
do iblock=1,cholesky_ao_num,block_size
|
||||
|
@ -40,7 +40,7 @@ end
|
||||
! Min and max values of the MOs for which the integrals are in the cache
|
||||
END_DOC
|
||||
|
||||
mo_integrals_cache_size = 2_8**mo_integrals_cache_shift
|
||||
mo_integrals_cache_size = 2**mo_integrals_cache_shift
|
||||
|
||||
mo_integrals_cache_min = max(1,elec_alpha_num - (mo_integrals_cache_size/2 - 1) )
|
||||
mo_integrals_cache_max = min(mo_num, mo_integrals_cache_min + mo_integrals_cache_size - 1)
|
||||
|
@ -18,7 +18,7 @@
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, multi_s_dipole_moment, (N_states, N_states)]
|
||||
BEGIN_PROVIDER [double precision, multi_s_dipole_moment , (N_states, N_states)]
|
||||
&BEGIN_PROVIDER [double precision, multi_s_x_dipole_moment, (N_states, N_states)]
|
||||
&BEGIN_PROVIDER [double precision, multi_s_y_dipole_moment, (N_states, N_states)]
|
||||
&BEGIN_PROVIDER [double precision, multi_s_z_dipole_moment, (N_states, N_states)]
|
||||
@ -40,27 +40,153 @@ BEGIN_PROVIDER [double precision, multi_s_dipole_moment, (N_states, N_states)]
|
||||
! gamma^{nm}: density matrix \bra{\Psi^n} a^{\dagger}_a a_i \ket{\Psi^m}
|
||||
END_DOC
|
||||
|
||||
integer :: istate,jstate ! States
|
||||
integer :: i,j ! general spatial MOs
|
||||
integer :: istate, jstate ! States
|
||||
integer :: i, j ! general spatial MOs
|
||||
double precision :: nuclei_part_x, nuclei_part_y, nuclei_part_z
|
||||
|
||||
multi_s_x_dipole_moment = 0.d0
|
||||
multi_s_y_dipole_moment = 0.d0
|
||||
multi_s_z_dipole_moment = 0.d0
|
||||
|
||||
if(8.d0*mo_num*mo_num*n_states*n_states*1d-9 .lt. 200.d0) then
|
||||
|
||||
do jstate = 1, N_states
|
||||
do istate = 1, N_states
|
||||
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
multi_s_x_dipole_moment(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_dipole_x(j,i)
|
||||
multi_s_y_dipole_moment(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_dipole_y(j,i)
|
||||
multi_s_z_dipole_moment(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_dipole_z(j,i)
|
||||
enddo
|
||||
do jstate = 1, N_states
|
||||
do istate = 1, N_states
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
multi_s_x_dipole_moment(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_dipole_x(j,i)
|
||||
multi_s_y_dipole_moment(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_dipole_y(j,i)
|
||||
multi_s_z_dipole_moment(istate,jstate) -= one_e_tr_dm_mo(j,i,istate,jstate) * mo_dipole_z(j,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
else
|
||||
|
||||
! no enouph memory
|
||||
! on the fly scheme
|
||||
|
||||
PROVIDE psi_det_alpha_unique psi_det_beta_unique
|
||||
|
||||
integer :: l, k_a, k_b
|
||||
integer :: occ(N_int*bit_kind_size,2)
|
||||
integer :: h1, h2, p1, p2, degree
|
||||
integer :: exc(0:2,2), n_occ(2)
|
||||
integer :: krow, kcol, lrow, lcol
|
||||
integer(bit_kind) :: tmp_det(N_int,2), tmp_det2(N_int)
|
||||
double precision :: ck, ckl, phase
|
||||
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(j, l, k_a, k_b, istate, jstate, occ, ck, ckl, h1, h2, p1, p2, exc, &
|
||||
!$OMP phase, degree, n_occ, krow, kcol, lrow, lcol, tmp_det, tmp_det2) &
|
||||
!$OMP SHARED(N_int, N_states, elec_alpha_num, elec_beta_num, N_det, &
|
||||
!$OMP psi_bilinear_matrix_rows, psi_bilinear_matrix_columns, &
|
||||
!$OMP psi_bilinear_matrix_transp_rows, psi_bilinear_matrix_transp_columns, &
|
||||
!$OMP psi_det_alpha_unique, psi_det_beta_unique, &
|
||||
!$OMP psi_bilinear_matrix_values, psi_bilinear_matrix_transp_values, &
|
||||
!$OMP mo_dipole_x, mo_dipole_y, mo_dipole_z, &
|
||||
!$OMP multi_s_x_dipole_moment, multi_s_y_dipole_moment, multi_s_z_dipole_moment)
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do istate = 1, N_states
|
||||
do jstate = 1, N_states
|
||||
|
||||
do k_a = 1, N_det
|
||||
krow = psi_bilinear_matrix_rows (k_a)
|
||||
kcol = psi_bilinear_matrix_columns(k_a)
|
||||
|
||||
tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int,krow)
|
||||
tmp_det(1:N_int,2) = psi_det_beta_unique (1:N_int,kcol)
|
||||
|
||||
! Diagonal part
|
||||
call bitstring_to_list_ab(tmp_det, occ, n_occ, N_int)
|
||||
ck = psi_bilinear_matrix_values(k_a,istate)*psi_bilinear_matrix_values(k_a,jstate)
|
||||
do l = 1, elec_alpha_num
|
||||
j = occ(l,1)
|
||||
multi_s_x_dipole_moment(istate,jstate) -= ck * mo_dipole_x(j,j)
|
||||
multi_s_y_dipole_moment(istate,jstate) -= ck * mo_dipole_y(j,j)
|
||||
multi_s_z_dipole_moment(istate,jstate) -= ck * mo_dipole_z(j,j)
|
||||
enddo
|
||||
|
||||
if (k_a == N_det) cycle
|
||||
l = k_a + 1
|
||||
lrow = psi_bilinear_matrix_rows (l)
|
||||
lcol = psi_bilinear_matrix_columns(l)
|
||||
! Fix beta determinant, loop over alphas
|
||||
do while (lcol == kcol)
|
||||
tmp_det2(:) = psi_det_alpha_unique(:,lrow)
|
||||
call get_excitation_degree_spin(tmp_det(1,1), tmp_det2, degree, N_int)
|
||||
if (degree == 1) then
|
||||
exc = 0
|
||||
call get_single_excitation_spin(tmp_det(1,1), tmp_det2, exc, phase, N_int)
|
||||
call decode_exc_spin(exc, h1, p1, h2, p2)
|
||||
ckl = psi_bilinear_matrix_values(k_a,istate)*psi_bilinear_matrix_values(l,jstate) * phase
|
||||
multi_s_x_dipole_moment(istate,jstate) -= ckl * mo_dipole_x(h1,p1)
|
||||
multi_s_y_dipole_moment(istate,jstate) -= ckl * mo_dipole_y(h1,p1)
|
||||
multi_s_z_dipole_moment(istate,jstate) -= ckl * mo_dipole_z(h1,p1)
|
||||
ckl = psi_bilinear_matrix_values(k_a,jstate)*psi_bilinear_matrix_values(l,istate) * phase
|
||||
multi_s_x_dipole_moment(istate,jstate) -= ckl * mo_dipole_x(p1,h1)
|
||||
multi_s_y_dipole_moment(istate,jstate) -= ckl * mo_dipole_y(p1,h1)
|
||||
multi_s_z_dipole_moment(istate,jstate) -= ckl * mo_dipole_z(p1,h1)
|
||||
endif
|
||||
l = l+1
|
||||
if (l > N_det) exit
|
||||
lrow = psi_bilinear_matrix_rows (l)
|
||||
lcol = psi_bilinear_matrix_columns(l)
|
||||
enddo
|
||||
enddo ! k_a
|
||||
|
||||
do k_b = 1, N_det
|
||||
krow = psi_bilinear_matrix_transp_rows (k_b)
|
||||
kcol = psi_bilinear_matrix_transp_columns(k_b)
|
||||
|
||||
tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int,krow)
|
||||
tmp_det(1:N_int,2) = psi_det_beta_unique (1:N_int,kcol)
|
||||
|
||||
! Diagonal part
|
||||
call bitstring_to_list_ab(tmp_det, occ, n_occ, N_int)
|
||||
ck = psi_bilinear_matrix_transp_values(k_b,istate)*psi_bilinear_matrix_transp_values(k_b,jstate)
|
||||
do l = 1, elec_beta_num
|
||||
j = occ(l,2)
|
||||
multi_s_x_dipole_moment(istate,jstate) -= ck * mo_dipole_x(j,j)
|
||||
multi_s_y_dipole_moment(istate,jstate) -= ck * mo_dipole_y(j,j)
|
||||
multi_s_z_dipole_moment(istate,jstate) -= ck * mo_dipole_z(j,j)
|
||||
enddo
|
||||
|
||||
if (k_b == N_det) cycle
|
||||
l = k_b+1
|
||||
lrow = psi_bilinear_matrix_transp_rows (l)
|
||||
lcol = psi_bilinear_matrix_transp_columns(l)
|
||||
! Fix beta determinant, loop over alphas
|
||||
do while (lrow == krow)
|
||||
tmp_det2(:) = psi_det_beta_unique(:,lcol)
|
||||
call get_excitation_degree_spin(tmp_det(1,2), tmp_det2, degree, N_int)
|
||||
if (degree == 1) then
|
||||
exc = 0
|
||||
call get_single_excitation_spin(tmp_det(1,2), tmp_det2, exc, phase, N_int)
|
||||
call decode_exc_spin(exc, h1, p1, h2, p2)
|
||||
ckl = psi_bilinear_matrix_transp_values(k_b,istate)*psi_bilinear_matrix_transp_values(l,jstate) * phase
|
||||
multi_s_x_dipole_moment(istate,jstate) -= ckl * mo_dipole_x(h1,p1)
|
||||
multi_s_y_dipole_moment(istate,jstate) -= ckl * mo_dipole_y(h1,p1)
|
||||
multi_s_z_dipole_moment(istate,jstate) -= ckl * mo_dipole_z(h1,p1)
|
||||
ckl = psi_bilinear_matrix_transp_values(k_b,jstate)*psi_bilinear_matrix_transp_values(l,istate) * phase
|
||||
multi_s_x_dipole_moment(istate,jstate) -= ckl * mo_dipole_x(p1,h1)
|
||||
multi_s_y_dipole_moment(istate,jstate) -= ckl * mo_dipole_y(p1,h1)
|
||||
multi_s_z_dipole_moment(istate,jstate) -= ckl * mo_dipole_z(p1,h1)
|
||||
endif
|
||||
l = l+1
|
||||
if (l > N_det) exit
|
||||
lrow = psi_bilinear_matrix_transp_rows (l)
|
||||
lcol = psi_bilinear_matrix_transp_columns(l)
|
||||
enddo
|
||||
enddo ! k_b
|
||||
|
||||
enddo ! istate
|
||||
enddo ! jstate
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
endif ! memory condition
|
||||
|
||||
! Nuclei part
|
||||
nuclei_part_x = 0.d0
|
||||
|
@ -12,6 +12,9 @@ program four_idx_transform
|
||||
!
|
||||
END_DOC
|
||||
|
||||
if (do_mo_cholesky) then
|
||||
stop 'Not implemented with Cholesky integrals'
|
||||
endif
|
||||
io_mo_two_e_integrals = 'Write'
|
||||
SOFT_TOUCH io_mo_two_e_integrals
|
||||
if (.true.) then
|
||||
|
@ -557,7 +557,7 @@ subroutine export_trexio(update,full_path)
|
||||
do k=1,cholesky_ao_num
|
||||
do j=1,mo_num
|
||||
do i=1,mo_num
|
||||
integral = cholesky_mo(i,j,k)
|
||||
integral = cholesky_mo_transp(k,i,j)
|
||||
if (integral == 0.d0) cycle
|
||||
icount += 1_8
|
||||
chol_buffer(icount) = integral
|
||||
|
@ -28,7 +28,7 @@ subroutine run(f)
|
||||
integer(trexio_t), intent(in) :: f ! TREXIO file handle
|
||||
integer(trexio_exit_code) :: rc
|
||||
|
||||
integer ::i,j,k,l
|
||||
integer :: i,j,k,l, iunit
|
||||
integer(8) :: m, n_integrals
|
||||
double precision :: integral
|
||||
|
||||
@ -41,10 +41,12 @@ subroutine run(f)
|
||||
integer , allocatable :: Vi(:,:)
|
||||
double precision :: s
|
||||
|
||||
! TODO:
|
||||
! - If Cholesky AO in trexio file, read cholesky ao vectors
|
||||
! - If Cholesky MO in trexio file, read cholesky mo vectors
|
||||
! - If Cholesky MO not in trexio file, force do_cholesky_mo to False
|
||||
integer*4 :: BUFSIZE
|
||||
integer :: rank
|
||||
double precision, allocatable :: tmp(:,:,:)
|
||||
integer*8 :: offset, icount
|
||||
|
||||
integer, external :: getUnitAndOpen
|
||||
|
||||
if (trexio_has_nucleus_repulsion(f) == TREXIO_SUCCESS) then
|
||||
rc = trexio_read_nucleus_repulsion(f, s)
|
||||
@ -120,45 +122,88 @@ subroutine run(f)
|
||||
rc = trexio_has_ao_2e_int(f)
|
||||
PROVIDE ao_num
|
||||
if (rc /= TREXIO_HAS_NOT) then
|
||||
PROVIDE ao_integrals_map
|
||||
|
||||
integer*4 :: BUFSIZE
|
||||
BUFSIZE=ao_num**2
|
||||
allocate(buffer_i(BUFSIZE), buffer_values(BUFSIZE))
|
||||
allocate(Vi(4,BUFSIZE), V(BUFSIZE))
|
||||
rc = trexio_has_ao_2e_int_eri_cholesky(f)
|
||||
if (rc /= TREXIO_HAS_NOT) then
|
||||
|
||||
integer*8 :: offset, icount
|
||||
rc = trexio_read_ao_2e_int_eri_cholesky_num(f, rank)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
offset = 0_8
|
||||
icount = BUFSIZE
|
||||
rc = TREXIO_SUCCESS
|
||||
do while (icount == size(V))
|
||||
rc = trexio_read_ao_2e_int_eri(f, offset, icount, Vi, V)
|
||||
do m=1,icount
|
||||
i = Vi(1,m)
|
||||
j = Vi(2,m)
|
||||
k = Vi(3,m)
|
||||
l = Vi(4,m)
|
||||
integral = V(m)
|
||||
call two_e_integrals_index(i, j, k, l, buffer_i(m) )
|
||||
buffer_values(m) = integral
|
||||
enddo
|
||||
call insert_into_ao_integrals_map(int(icount,4),buffer_i,buffer_values)
|
||||
offset = offset + icount
|
||||
if (rc /= TREXIO_SUCCESS) then
|
||||
exit
|
||||
endif
|
||||
end do
|
||||
n_integrals = offset
|
||||
allocate(tmp(ao_num,ao_num,rank))
|
||||
tmp(:,:,:) = 0.d0
|
||||
|
||||
call map_sort(ao_integrals_map)
|
||||
call map_unique(ao_integrals_map)
|
||||
BUFSIZE=ao_num**2
|
||||
allocate(Vi(3,BUFSIZE), V(BUFSIZE))
|
||||
|
||||
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
|
||||
call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
|
||||
|
||||
deallocate(buffer_i, buffer_values, Vi, V)
|
||||
print *, 'AO integrals read from TREXIO file'
|
||||
offset = 0_8
|
||||
icount = BUFSIZE
|
||||
rc = TREXIO_SUCCESS
|
||||
do while (icount == size(V))
|
||||
rc = trexio_read_ao_2e_int_eri_cholesky(f, offset, icount, Vi, V)
|
||||
do m=1,icount
|
||||
i = Vi(1,m)
|
||||
j = Vi(2,m)
|
||||
k = Vi(3,m)
|
||||
integral = V(m)
|
||||
tmp(i,j,k) = integral
|
||||
enddo
|
||||
offset = offset + icount
|
||||
if (rc /= TREXIO_SUCCESS) then
|
||||
exit
|
||||
endif
|
||||
end do
|
||||
|
||||
print *, 'Writing Cholesky AO vectors to disk...'
|
||||
iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_ao', 'W')
|
||||
write(iunit) rank
|
||||
write(iunit) tmp(:,:,:)
|
||||
close(iunit)
|
||||
call ezfio_set_ao_two_e_ints_io_ao_cholesky('Read')
|
||||
|
||||
deallocate(Vi, V, tmp)
|
||||
print *, 'Cholesky AO integrals read from TREXIO file'
|
||||
endif
|
||||
|
||||
rc = trexio_has_ao_2e_int_eri(f)
|
||||
if (rc /= TREXIO_HAS_NOT) then
|
||||
PROVIDE ao_integrals_map
|
||||
|
||||
BUFSIZE=ao_num**2
|
||||
allocate(buffer_i(BUFSIZE), buffer_values(BUFSIZE))
|
||||
allocate(Vi(4,BUFSIZE), V(BUFSIZE))
|
||||
|
||||
offset = 0_8
|
||||
icount = BUFSIZE
|
||||
rc = TREXIO_SUCCESS
|
||||
do while (icount == size(V))
|
||||
rc = trexio_read_ao_2e_int_eri(f, offset, icount, Vi, V)
|
||||
do m=1,icount
|
||||
i = Vi(1,m)
|
||||
j = Vi(2,m)
|
||||
k = Vi(3,m)
|
||||
l = Vi(4,m)
|
||||
integral = V(m)
|
||||
call two_e_integrals_index(i, j, k, l, buffer_i(m) )
|
||||
buffer_values(m) = integral
|
||||
enddo
|
||||
call insert_into_ao_integrals_map(int(icount,4),buffer_i,buffer_values)
|
||||
offset = offset + icount
|
||||
if (rc /= TREXIO_SUCCESS) then
|
||||
exit
|
||||
endif
|
||||
end do
|
||||
n_integrals = offset
|
||||
|
||||
call map_sort(ao_integrals_map)
|
||||
call map_unique(ao_integrals_map)
|
||||
|
||||
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
|
||||
call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
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||||
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||||
deallocate(buffer_i, buffer_values, Vi, V)
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||||
print *, 'AO integrals read from TREXIO file'
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||||
endif
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||||
else
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print *, 'AO integrals not found in TREXIO file'
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||||
endif
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@ -186,40 +231,85 @@ subroutine run(f)
|
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rc = trexio_has_mo_2e_int(f)
|
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if (rc /= TREXIO_HAS_NOT) then
|
||||
|
||||
BUFSIZE=mo_num**2
|
||||
allocate(buffer_i(BUFSIZE), buffer_values(BUFSIZE))
|
||||
allocate(Vi(4,BUFSIZE), V(BUFSIZE))
|
||||
rc = trexio_has_mo_2e_int_eri_cholesky(f)
|
||||
if (rc /= TREXIO_HAS_NOT) then
|
||||
|
||||
rc = trexio_read_mo_2e_int_eri_cholesky_num(f, rank)
|
||||
call trexio_assert(rc, TREXIO_SUCCESS)
|
||||
|
||||
allocate(tmp(rank,mo_num,mo_num))
|
||||
tmp(:,:,:) = 0.d0
|
||||
|
||||
BUFSIZE=mo_num**2
|
||||
allocate(Vi(3,BUFSIZE), V(BUFSIZE))
|
||||
|
||||
offset = 0_8
|
||||
icount = BUFSIZE
|
||||
rc = TREXIO_SUCCESS
|
||||
do while (icount == size(V))
|
||||
rc = trexio_read_mo_2e_int_eri_cholesky(f, offset, icount, Vi, V)
|
||||
do m=1,icount
|
||||
i = Vi(1,m)
|
||||
j = Vi(2,m)
|
||||
k = Vi(3,m)
|
||||
integral = V(m)
|
||||
tmp(k,i,j) = integral
|
||||
enddo
|
||||
offset = offset + icount
|
||||
if (rc /= TREXIO_SUCCESS) then
|
||||
exit
|
||||
endif
|
||||
end do
|
||||
|
||||
print *, 'Writing Cholesky MO vectors to disk...'
|
||||
iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_mo_transp', 'W')
|
||||
write(iunit) rank
|
||||
write(iunit) tmp(:,:,:)
|
||||
close(iunit)
|
||||
call ezfio_set_mo_two_e_ints_io_mo_cholesky('Read')
|
||||
|
||||
deallocate(Vi, V, tmp)
|
||||
print *, 'Cholesky MO integrals read from TREXIO file'
|
||||
endif
|
||||
|
||||
rc = trexio_has_mo_2e_int_eri(f)
|
||||
if (rc /= TREXIO_HAS_NOT) then
|
||||
BUFSIZE=mo_num**2
|
||||
allocate(buffer_i(BUFSIZE), buffer_values(BUFSIZE))
|
||||
allocate(Vi(4,BUFSIZE), V(BUFSIZE))
|
||||
|
||||
|
||||
offset = 0_8
|
||||
icount = BUFSIZE
|
||||
rc = TREXIO_SUCCESS
|
||||
do while (icount == size(V))
|
||||
rc = trexio_read_mo_2e_int_eri(f, offset, icount, Vi, V)
|
||||
do m=1,icount
|
||||
i = Vi(1,m)
|
||||
j = Vi(2,m)
|
||||
k = Vi(3,m)
|
||||
l = Vi(4,m)
|
||||
integral = V(m)
|
||||
call two_e_integrals_index(i, j, k, l, buffer_i(m) )
|
||||
buffer_values(m) = integral
|
||||
enddo
|
||||
call map_append(mo_integrals_map, buffer_i, buffer_values, int(icount,4))
|
||||
offset = offset + icount
|
||||
if (rc /= TREXIO_SUCCESS) then
|
||||
exit
|
||||
endif
|
||||
end do
|
||||
n_integrals = offset
|
||||
offset = 0_8
|
||||
icount = BUFSIZE
|
||||
rc = TREXIO_SUCCESS
|
||||
do while (icount == size(V))
|
||||
rc = trexio_read_mo_2e_int_eri(f, offset, icount, Vi, V)
|
||||
do m=1,icount
|
||||
i = Vi(1,m)
|
||||
j = Vi(2,m)
|
||||
k = Vi(3,m)
|
||||
l = Vi(4,m)
|
||||
integral = V(m)
|
||||
call two_e_integrals_index(i, j, k, l, buffer_i(m) )
|
||||
buffer_values(m) = integral
|
||||
enddo
|
||||
call map_append(mo_integrals_map, buffer_i, buffer_values, int(icount,4))
|
||||
offset = offset + icount
|
||||
if (rc /= TREXIO_SUCCESS) then
|
||||
exit
|
||||
endif
|
||||
end do
|
||||
n_integrals = offset
|
||||
|
||||
call map_sort(mo_integrals_map)
|
||||
call map_unique(mo_integrals_map)
|
||||
call map_sort(mo_integrals_map)
|
||||
call map_unique(mo_integrals_map)
|
||||
|
||||
call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
|
||||
call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('Read')
|
||||
deallocate(buffer_i, buffer_values, Vi, V)
|
||||
print *, 'MO integrals read from TREXIO file'
|
||||
endif
|
||||
|
||||
call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
|
||||
call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('Read')
|
||||
deallocate(buffer_i, buffer_values, Vi, V)
|
||||
print *, 'MO integrals read from TREXIO file'
|
||||
else
|
||||
print *, 'MO integrals not found in TREXIO file'
|
||||
endif
|
||||
|
@ -40,7 +40,7 @@ void* mmap_fortran(char* filename, size_t bytes, int* file_descr, int read_only,
|
||||
exit(EXIT_FAILURE);
|
||||
}
|
||||
|
||||
result = write(fd, "", 1);
|
||||
result = write(fd, " ", 1);
|
||||
if (result != 1) {
|
||||
close(fd);
|
||||
printf("%s:\n", filename);
|
||||
@ -49,7 +49,13 @@ void* mmap_fortran(char* filename, size_t bytes, int* file_descr, int read_only,
|
||||
}
|
||||
|
||||
if (single_node == 1) {
|
||||
map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_PRIVATE | MAP_POPULATE | MAP_NONBLOCK, fd, 0);
|
||||
map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_SHARED, fd, 0);
|
||||
/*
|
||||
map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_PRIVATE | MAP_POPULATE | MAP_NONBLOCK | MAP_NORESERVE, fd, 0);
|
||||
if (map == MAP_FAILED) {
|
||||
map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_PRIVATE, fd, 0);
|
||||
}
|
||||
*/
|
||||
} else {
|
||||
map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_SHARED, fd, 0);
|
||||
}
|
||||
|
@ -1856,7 +1856,7 @@ subroutine pivoted_cholesky( A, rank, tol, ndim, U)
|
||||
!
|
||||
! matrix A is destroyed inside this subroutine
|
||||
! Cholesky vectors are stored in U
|
||||
! dimension of U: U(1:rank, 1:n)
|
||||
! dimension of U: U(1:n, 1:rank)
|
||||
! U is allocated inside this subroutine
|
||||
! rank is the number of Cholesky vectors depending on tol
|
||||
!
|
||||
|
Loading…
Reference in New Issue
Block a user