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a541abd04a
qp_plugins_scemama/devel/ccsd_gpu/gpu.c
Anthony Scemama a541abd04a r2 on GPU
2023-08-03 03:21:32 +02:00

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#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <omp.h>
#include <cublas_v2.h>
#include <cuda_runtime.h>
#include "gpu.h"
#define BLOCK_SIZE 16
void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo_num,
gpu_data* data,
double* t1,
double* t2,
double* tau,
double* H_vv,
double* g_occ,
double* r2)
{
int ngpus = 1;
cudaGetDeviceCount(&ngpus);
double* J1 = malloc(nO*nV*nV*nO*sizeof(double));
double* K1 = malloc(nO*nV*nV*nO*sizeof(double));
#pragma omp parallel num_threads(ngpus)
{
int m,n,k, lda, ldb, ldc;
double alpha, beta;
double* A;
double* B;
double* C;
int igpu = omp_get_thread_num();
cudaSetDevice(igpu);
cublasHandle_t handle;
cublasCreate(&handle);
cudaStream_t stream[nV];
double* d_cc_space_v_oo_chol = data[igpu].cc_space_v_oo_chol;
double* d_cc_space_v_ov_chol = data[igpu].cc_space_v_ov_chol;
double* d_cc_space_v_vo_chol = data[igpu].cc_space_v_vo_chol;
double* d_cc_space_v_vv_chol = data[igpu].cc_space_v_vv_chol;
double* d_cc_space_v_oooo = data[igpu].cc_space_v_oooo;
double* d_cc_space_v_vooo = data[igpu].cc_space_v_vooo;
double* d_cc_space_v_oovv = data[igpu].cc_space_v_oovv;
double* d_cc_space_v_vvoo = data[igpu].cc_space_v_vvoo;
double* d_cc_space_v_oovo = data[igpu].cc_space_v_oovo;
double* d_cc_space_v_ovvo = data[igpu].cc_space_v_ovvo;
double* d_cc_space_v_ovov = data[igpu].cc_space_v_ovov;
double* d_cc_space_v_ovoo = data[igpu].cc_space_v_ovoo;
double* d_cc_space_f_vo = data[igpu].cc_space_f_vo;
double* d_tau;
double* d_r2;
double* d_t1;
double* d_t2;
double* d_tmp_cc;
double* d_K1;
cudaMalloc((void **)&d_K1, nO*nV*nO*nV * sizeof(double));
lda = nO * nO;
cudaMalloc((void **)&d_tau, lda * nV * nV * sizeof(double));
cublasSetMatrix(nO*nO, nV*nV, sizeof(double), tau, lda, d_tau, lda);
lda = nO * nO;
cudaMalloc((void **)&d_r2, lda * nV * nV * sizeof(double));
memset(r2, 0, nO*nO*nV*nV*sizeof(double));
cublasSetMatrix(nO*nO, nV*nV, sizeof(double), r2, lda, d_r2, lda);
lda = nO;
cudaMalloc((void **)&d_t1, nO * nV * sizeof(double));
cublasSetMatrix(nO, nV, sizeof(double), t1, lda, d_t1, lda);
lda = nO*nO;
cudaMalloc((void **)&d_t2, nO*nO*nV*nV * sizeof(double));
cublasSetMatrix(nO*nO, nV*nV, sizeof(double), t2, lda, d_t2, lda);
#pragma omp sections
{
#pragma omp section
{
double* d_J1;
cudaMalloc((void **)&d_J1, nO*nV*nV*nO * sizeof(double));
alpha = 1.0;
beta = 0.0;
A = d_cc_space_v_ovvo; lda = nO*nV;
B = d_cc_space_v_ovvo; ldb = nO*nV;
C = d_J1; ldc = nO*nV;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO*nV, nV*nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
double* d_X_ovoo;
cudaMalloc((void **)&d_X_ovoo, nO*nV*nO*nO * sizeof(double));
alpha = 0.0;
beta = 1.0;
for (int i=0 ; i<nO ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int j=0 ; j<nO ; ++j) {
for (int i=0 ; i<nO ; ++i) {
cublasSetStream(handle, stream[i]);
A = &(d_X_ovoo[nO*nV*(i+nO*j)]); lda = nO;
B = &(d_cc_space_v_ovoo[nO*nV*(j+nO*i)]); ldb = nO;
C = &(d_X_ovoo[nO*nV*(i+nO*j)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nO ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
double* d_Y_ovov;
cudaMalloc((void **)&d_Y_ovov, nO*nV*nO*nV * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nO*nV*nO; n=nV; k=nO;
A=d_X_ovoo; lda=nO*nV*nO;
B=d_t1; ldb=nO;
C=d_Y_ovov; ldc=nO*nV*nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_X_ovoo);
alpha = 1.0;
beta = -1.0;
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int j=0 ; j<nO ; ++j) {
for (int i=0 ; i<nV ; ++i) {
cublasSetStream(handle, stream[i]);
A = &(d_J1[nO*nV*(i+nV*j)]); lda = nO;
B = &(d_Y_ovov[nO*nV*(j+nO*i)]); ldb = nO;
C = &(d_J1[nO*nV*(i+nV*j)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
double* d_tmp_cc;
cudaMalloc((void **)&d_tmp_cc, cholesky_mo_num*nV*nO * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=cholesky_mo_num*nV; n=nO; k=nV;
A=d_cc_space_v_vv_chol; lda=cholesky_mo_num*nV;
B=d_t1; ldb=nO;
C=d_tmp_cc; ldc=cholesky_mo_num*nV;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_T, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
double* d_J1_tmp;
cudaMalloc((void **)&d_J1_tmp, nV*nO*nV*nO * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nV*nO; n=nV*nO; k=cholesky_mo_num;
A=d_tmp_cc; lda=cholesky_mo_num;
B=d_cc_space_v_vo_chol; ldb=cholesky_mo_num;
C=d_J1_tmp; ldc=nV*nO;
cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_tmp_cc);
alpha = 1.0;
beta = 1.0;
for (int i=0 ; i<nO ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int i=0 ; i<nO ; ++i) {
cublasSetStream(handle, stream[i]);
A = &(d_J1[nO*nV*nV*i]); lda = nO*nV;
B = &(d_J1_tmp[nV*nO*nV*i]); ldb = nV;
C = &(d_J1[nO*nV*nV*i]); ldc = nO*nV;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO*nV, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
for (int i=0 ; i<nO ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
cudaFree(d_J1_tmp);
double* d_X_voov;
cudaMalloc((void **)&d_X_voov, nV*nO*nO*nV * sizeof(double));
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
alpha = 0.5;
for (int j=0 ; j<nO ; ++j) {
for (int b=0 ; b<nV ; ++b) {
cublasSetStream(handle, stream[b]);
beta = t1[j+b*nO];
A = &(d_t2[nO*(j + nO*nV*b)]); lda = nO*nO;
B = d_t1; ldb = nO;
C = &(d_Y_ovov[nO*(b+nV*j)]); ldc = nO*nV*nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
alpha = 1.0;
beta = 0.0;
for (int j=0 ; j<nO ; ++j) {
for (int b=0 ; b<nV ; ++b) {
cublasSetStream(handle, stream[b]);
A = &(d_cc_space_v_vvoo[nV*(b+nV*nO*j)]); lda = nV*nV;
B = &(d_cc_space_v_vvoo[nV*(b+nV*nO*j)]); ldb = nV*nV;
C = &(d_X_voov[nV*nO*(j+nO*b)]); ldc = nV;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nV, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
double* d_Z_ovvo;
cudaMalloc((void **)&d_Z_ovvo, nO*nV*nV*nO * sizeof(double));
alpha = -1.0;
beta = 0.0;
m=nO*nV; n=nV*nO; k=nO*nV;
A=d_Y_ovov; lda=nO*nV;
B=d_X_voov; ldb=nV*nO;
C=d_Z_ovvo; ldc=nO*nV;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_T, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_X_voov);
cudaFree(d_Y_ovov);
alpha = 1.0;
beta = 1.0;
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int i=0 ; i<nO ; ++i) {
for (int b=0 ; b<nV ; ++b) {
cublasSetStream(handle, stream[b]);
A = &(d_J1[nO*nV*(b+nV*i)]); lda = nO;
B = &(d_Z_ovvo[nO*(b+nV*nV*i)]); ldb=nO*nV;
C = &(d_J1[nO*nV*(b+nV*i)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
double* d_Y_vovo;
cudaMalloc((void **)&d_Y_vovo, nV*nO*nV*nO * sizeof(double));
alpha = 1.0;
beta = -0.5;
for (int j=0 ; j<nO ; ++j) {
for (int i=0 ; i<nO ; ++i) {
cublasSetStream(handle, stream[i]);
A = &(d_cc_space_v_vvoo[nV*nV*(i+nO*j)]); lda = nV;
B = &(d_cc_space_v_vvoo[nV*nV*(i+nO*j)]); ldb = nV;
C = &(d_Y_vovo[nV*(i+nO*nV*j)]); ldc = nV*nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nV, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
double* d_X_ovvo;
cudaMalloc((void **)&d_X_ovvo, nO*nV*nV*nO * sizeof(double));
alpha = 1.0;
beta = 0.0;
for (int j=0 ; j<nO ; ++j) {
for (int b=0 ; b<nV ; ++b) {
cublasSetStream(handle, stream[b]);
A = &(d_t2[nO*(j+nO*nV*b)]); lda = nO*nO;
B = &(d_t2[nO*(j+nO*nV*b)]); ldb = nO*nO;
C = &(d_X_ovvo[nO*nV*(b+nV*j)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
alpha = 1.0;
beta = 0.0;
m=nO*nV; n=nV*nO; k=nV*nO;
A=d_X_ovvo; lda=nO*nV;
B=d_Y_vovo; ldb=nV*nO;
C=d_Z_ovvo; ldc=nO*nV;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_T, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_X_ovvo);
cudaFree(d_Y_vovo);
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
alpha = 1.0;
beta = 1.0;
for (int i=0 ; i<nO ; ++i) {
for (int b=0 ; b<nV ; ++b) {
cublasSetStream(handle, stream[b]);
A = &(d_J1[nO*nV*(b+nV*i)]); lda = nO;
B = &(d_Z_ovvo[nO*(b+nV*nV*i)]); ldb = nO*nV;
C = &(d_J1[nO*nV*(b+nV*i)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
cudaFree(d_Z_ovvo);
lda = nO*nV;
cublasGetMatrix(nO*nV, nV*nO, sizeof(double), d_J1, lda, J1, lda);
cudaFree(d_J1);
}
#pragma omp section
{
alpha = 1.0;
beta = 0.0;
A = d_cc_space_v_ovov; lda = nO*nV;
B = d_cc_space_v_ovov; ldb = nO*nV;
C = d_K1; ldc = nO*nV;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO*nV, nO*nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
alpha = -1.0;
beta = 1.0;
m=nO*nV*nO; n=nV; k=nO;
A=d_cc_space_v_ovoo; lda=nO*nV*nO;
B=d_t1; ldb=nO;
C=d_K1; ldc=nO*nV*nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
double* d_X;
cudaMalloc((void **)&d_X, nV*nO*nV*nO * sizeof(double));
double* d_Y;
cudaMalloc((void **)&d_Y, nO*nV*nV*nO * sizeof(double));
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
alpha =-1.0;
beta = 0.0;
for (int j=0 ; j<nO ; ++j) {
for (int i=0 ; i<nO ; ++i) {
cublasSetStream(handle, stream[i]);
A = &(d_cc_space_v_vvoo[nV*nV*(i+nO*j)]); lda = nV;
B = &(d_cc_space_v_vvoo[nV*nV*(i+nO*j)]); ldb = nV;
C = &(d_X[nV*(j+nO*nV*i)]); ldc = nV*nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nV, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
alpha = 0.5;
for (int j=0 ; j<nO ; ++j) {
for (int b=0 ; b<nV ; ++b) {
cublasSetStream(handle, stream[b]);
beta = t1[j+b*nO];
A = &(d_t2[nO*(j+nO*nV*b)]); lda = nO*nO;
B = d_t1; ldb = nO;
C = &(d_Y[nO*(b+nV*nV*j)]); ldc = nO*nV;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
double* d_Z;
cudaMalloc((void **)&d_Z, nO*nV*nV*nO * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nV*nO; n=nO*nV; k=nV*nO;
A=d_Y; lda=nO*nV;
B=d_X; ldb=nV*nO;
C=d_Z; ldc=nO*nV;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_X);
cudaFree(d_Y);
double* d_t1v;
cudaMalloc((void **)&d_t1v, cholesky_mo_num*nO*nO * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=cholesky_mo_num*nO; n=nO; k=nV;
A=d_cc_space_v_ov_chol; lda=cholesky_mo_num*nO;
B=d_t1; ldb=nO;
C=d_t1v; ldc=cholesky_mo_num*nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_T, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
double* d_K1tmp;
cudaMalloc((void **)&d_K1tmp, nO*nO*nV*nV * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nO*nO; n=nV*nV; k=cholesky_mo_num;
A=d_t1v; lda=cholesky_mo_num;
B=d_cc_space_v_vv_chol; ldb=cholesky_mo_num;
C=d_K1tmp; ldc=nO*nO;
cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_t1v);
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
alpha = 1.0;
beta = 1.0;
for (int i=0 ; i<nO ; ++i) {
for (int b=0 ; b<nV ; ++b) {
cublasSetStream(handle, stream[b]);
A = &(d_K1[nO*nV*(i+nO*b)]); lda = nO;
B = &(d_K1tmp[nO*(i+nO*nV*b)]); ldb = nO*nO;
C = &(d_K1[nO*nV*(i+nO*b)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nO ; ++i) {
for (int b=0 ; b<nV ; ++b) {
cublasSetStream(handle, stream[b]);
A = &(d_K1[nO*nV*(i+nO*b)]); lda = nO;
B = &(d_Z[nO*(b+nV*nV*i)]); ldb = nO*nV;
C = &(d_K1[nO*nV*(i+nO*b)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
cudaFree(d_K1tmp);
cudaFree(d_Z);
lda = nO*nV;
cublasGetMatrix(nO*nV, nO*nV, sizeof(double), d_K1, lda, K1, lda);
}
#pragma omp section
{
double* d_Y_oooo;
cudaMalloc((void**)&d_Y_oooo, nO*nO*nO*nO*sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nO ; n=nO*nO*nO; k=nV;
A = d_t1 ; lda = nO;
B = d_cc_space_v_vooo ; ldb = nV;
C = d_Y_oooo; ldc = nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
double* d_A1;
cudaMalloc((void**)&d_A1, nO*nO*nO*nO*sizeof(double));
alpha = 1.0;
beta = 1.0;
A = d_cc_space_v_oooo; lda = nO*nO;
B = d_Y_oooo; ldb = nO*nO;
C = d_A1; ldc = nO*nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO*nO, nO*nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
for (int i=0 ; i<nO ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int j=0 ; j<nO ; ++j) {
for (int i=0 ; i<nO ; ++i) {
cublasSetStream(handle, stream[i]);
alpha = 1.0;
beta = 1.0;
A = &(d_A1[nO*nO*(i+nO*j)]); lda = nO;
B = &(d_Y_oooo[nO*nO*(j+nO*i)]); ldb = nO;
C = &(d_A1[nO*nO*(i+nO*j)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nO ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
cudaFree(d_Y_oooo);
alpha = 1.0;
beta = 1.0;
m=nO*nO ; n=nO*nO; k=nV*nV;
A = d_tau ; lda = nO*nO;
B = d_cc_space_v_vvoo ; ldb = nV*nV;
C = d_A1; ldc = nO*nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
alpha = 1.0;
beta = 0.0;
m=nO*nO ; n=nV*nV; k=nO*nO;
A = d_A1 ; lda = nO*nO;
B = d_tau ; ldb = nO*nO;
C = d_r2; ldc = nO*nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_A1);
}
// g_vir
#pragma omp section
{
double* d_g_vir;
cudaMalloc((void**)&d_g_vir, nV*nV*sizeof(double));
cublasSetMatrix(nV, nV, sizeof(double), H_vv, nV, d_g_vir, nV);
alpha = -1.0;
beta = 1.0;
m=nV ; n=nV; k=nO;
A = d_cc_space_f_vo ; lda = nV;
B = d_t1 ; ldb = nO;
C = d_g_vir; ldc = nV;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
double* d_tmp_k;
cudaMalloc((void**)&d_tmp_k, cholesky_mo_num*sizeof(double));
alpha = 1.0;
beta = 0.0;
m=cholesky_mo_num ; n=1; k=nO*nV;
A = d_cc_space_v_ov_chol; lda = cholesky_mo_num;
B = d_t1 ; ldb = nO*nV;
C = d_tmp_k; ldc = cholesky_mo_num;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
alpha = 2.0;
beta = 1.0;
m=nV*nV; n=1; k=cholesky_mo_num;
A = d_cc_space_v_vv_chol; lda = cholesky_mo_num;
B = d_tmp_k ; ldb = cholesky_mo_num;
C = d_g_vir; ldc = nV*nV;
cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_tmp_k);
double* d_tmp_vo;
cudaMalloc((void**)&d_tmp_vo, cholesky_mo_num*nV*nO*sizeof(double));
alpha = 1.0;
beta = 0.0;
m=cholesky_mo_num*nV ; n=nO; k=nV;
A = d_cc_space_v_vv_chol; lda = cholesky_mo_num*nV;
B = d_t1 ; ldb = nO;
C = d_tmp_vo; ldc = cholesky_mo_num*nV;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_T, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
double* d_tmp_vo2;
cudaMalloc((void**)&d_tmp_vo2, cholesky_mo_num*nV*nO*sizeof(double));
for (int i=0 ; i<nO ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int i=0 ; i<nO ; ++i) {
cublasSetStream(handle, stream[i]);
alpha = -1.0;
beta = 0.0;
A = &(d_tmp_vo[cholesky_mo_num*nV*i]); lda = cholesky_mo_num;
B = &(d_tmp_vo[cholesky_mo_num*nV*i]); ldb = cholesky_mo_num;
C = &(d_tmp_vo2[cholesky_mo_num*i]); ldc = cholesky_mo_num*nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, cholesky_mo_num, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
for (int i=0 ; i<nO ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
cudaFree(d_tmp_vo);
alpha = 1.0;
beta = 1.0;
m=nV ; n=nV; k=nO*cholesky_mo_num;
A = d_cc_space_v_ov_chol; lda = cholesky_mo_num*nO;
B = d_tmp_vo2 ; ldb = cholesky_mo_num*nO;
C = d_g_vir; ldc = nV;
cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_tmp_vo2);
double* d_Y_oovv;
cudaMalloc((void**)&d_Y_oovv, nO*nO*nV*nV*sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nO*nO*nV ; n=nV; k=nV;
A = d_t2; lda = nO*nO*nV;
B = d_g_vir; ldb = nV;
C = d_Y_oovv; ldc = nO*nO*nV;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_g_vir);
alpha = 1.0;
beta = 1.0;
A = d_r2; lda = nO*nO;
B = d_Y_oovv; ldb = nO*nO;
C = d_r2; ldc = nO*nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO*nO, nV*nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int j=0 ; j<nV ; ++j) {
for (int i=0 ; i<nV ; ++i) {
cublasSetStream(handle, stream[i]);
alpha = 1.0;
beta = 1.0;
A = &(d_r2[nO*nO*(i+nV*j)]); lda = nO;
B = &(d_Y_oovv[nO*nO*(j+nV*i)]); ldb = nO;
C = &(d_r2[nO*nO*(i+nV*j)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
cudaFree(d_Y_oovv);
}
// g_occ
#pragma omp section
{
double* d_g_occ;
lda = nO;
cudaMalloc((void **)&d_g_occ, nO*nO * sizeof(double));
cublasSetMatrix(lda, nO, sizeof(double), g_occ, lda, d_g_occ, lda);
alpha = 1.0;
beta = 1.0;
m=nO; n=nO; k=nV;
A=d_t1; lda=nO;
B=d_cc_space_f_vo; ldb=nV;
C=d_g_occ; ldc=nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
double* d_X_oovv;
cudaMalloc((void **)&d_X_oovv, nO*nO*nV*nV * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nO; n=nO*nV*nV; k=nO;
A=d_g_occ; lda=nO;
B=d_t2; ldb=nO;
C=d_X_oovv; ldc=nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_g_occ);
alpha = 1.0;
beta = -1.0;
A = d_r2; lda = nO*nO;
B = d_X_oovv; ldb = nO*nO;
C = d_r2; ldc = nO*nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO*nO, nV*nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int j=0 ; j<nV ; ++j) {
for (int i=0 ; i<nV ; ++i) {
cublasSetStream(handle, stream[i]);
alpha = 1.0;
beta = -1.0;
A = &(d_r2[nO*nO*(i+nV*j)]); lda = nO;
B = &(d_X_oovv[nO*nO*(j+nV*i)]); ldb = nO;
C = &(d_r2[nO*nO*(i+nV*j)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
cudaFree(d_X_oovv);
}
} // end sections
lda = nO*nV;
cublasSetMatrix(lda, nO*nV, sizeof(double), K1, lda, d_K1, lda);
#pragma omp sections
{
#pragma omp section
{
double* d_X_vovv;
cudaMalloc((void **)&d_X_vovv, nV*nO*nV*BLOCK_SIZE * sizeof(double));
double* d_Y_oovv;
cudaMalloc((void **)&d_Y_oovv, nO*nO*nV*nV * sizeof(double));
for (int iblock=0 ; iblock<nV ; iblock += BLOCK_SIZE) {
int mbs = nV < iblock+BLOCK_SIZE ? nV : iblock+BLOCK_SIZE;
for (int gam=iblock ; gam<mbs ; ++gam) {
cudaStreamCreate(&(stream[gam]));
}
for (int gam=iblock ; gam<mbs ; ++gam) {
cublasSetStream(handle, stream[gam]);
alpha = 1.0;
beta = 0.0;
m=nV; n=nO*nV; k=cholesky_mo_num;
A=&(d_cc_space_v_vv_chol[cholesky_mo_num*nV*gam]); lda=cholesky_mo_num;
B=d_cc_space_v_ov_chol; ldb=cholesky_mo_num;
C=&(d_X_vovv[nV*nO*nV*(gam-iblock)]); ldc=nV;
cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
}
for (int gam=iblock ; gam<mbs ; ++gam) {
cudaStreamDestroy(stream[gam]);
}
cublasSetStream(handle, NULL);
mbs = BLOCK_SIZE < nV-iblock ? BLOCK_SIZE : nV-iblock;
alpha = 1.0;
beta = 0.0;
m=nO; n=nO*nV*mbs; k=nV;
A=d_t1; lda=nO;
B=d_X_vovv; ldb=nV;
C=&(d_Y_oovv[nO*nO*nV*iblock]); ldc=nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
}
cudaFree(d_X_vovv);
alpha = 1.0;
beta = 1.0;
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int j=0 ; j<nV ; ++j) {
for (int i=0 ; i<nV ; ++i) {
cublasSetStream(handle, stream[i]);
A = &(d_r2[nO*nO*(i+nV*j)]); lda = nO;
B = &(d_Y_oovv[nO*nO*(i+nV*j)]); ldb = nO;
C = &(d_r2[nO*nO*(i+nV*j)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
for (int i=0 ; i<nV ; ++i) {
cublasSetStream(handle, stream[i]);
A = &(d_r2[nO*nO*(i+nV*j)]); lda = nO;
B = &(d_Y_oovv[nO*nO*(j+nV*i)]); ldb = nO;
C = &(d_r2[nO*nO*(i+nV*j)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
cudaFree(d_Y_oovv);
}
#pragma omp section
{
double* d_tcc2;
cudaMalloc((void **)&d_tcc2, cholesky_mo_num*nV*nO * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=cholesky_mo_num*nV; n=nO; k=nV;
A=d_cc_space_v_vv_chol; lda=cholesky_mo_num*nV;
B=d_t1; ldb=nO;
C=d_tcc2; ldc=cholesky_mo_num*nV;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_T, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
double* d_tcc;
cudaMalloc((void **)&d_tcc, cholesky_mo_num*nO*nV * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=cholesky_mo_num*nO; n=nV; k=nO;
A=d_cc_space_v_oo_chol; lda=cholesky_mo_num*nO;
B=d_t1; ldb=nO;
C=d_tcc; ldc=cholesky_mo_num*nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
double* d_X_ovvo;
cudaMalloc((void **)&d_X_ovvo, nO*nV*nV*nO * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nO*nV; n=nV*nO; k=cholesky_mo_num;
A=d_tcc; lda=cholesky_mo_num;
B=d_tcc2; ldb=cholesky_mo_num;
C=d_X_ovvo; ldc=nO*nV;
cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_tcc);
cudaFree(d_tcc2);
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
alpha = 1.0;
beta = -1.0;
for(int gam = 0; gam < nV; gam++){
for(int bet = 0; bet < nV; bet++){
cublasSetStream(handle, stream[bet]);
A = &(d_r2[nO*nO*(bet+nV*gam)]); lda = nO;
B = &(d_X_ovvo[nO*(bet+nV*gam)]); ldb = nO*nV*nV;
C = &(d_r2[nO*nO*(bet+nV*gam)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
for(int bet = 0; bet < nV; bet++){
cublasSetStream(handle, stream[bet]);
A = &(d_r2[nO*nO*(bet+nV*gam)]); lda = nO;
B = &(d_X_ovvo[nO*(gam+nV*bet)]); ldb = nO*nV*nV;
C = &(d_r2[nO*nO*(bet+nV*gam)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
cudaFree(d_X_ovvo);
}
#pragma omp section
{
double* d_X_oovv;
cudaMalloc((void **)&d_X_oovv, nO*nO*nV*nV * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nO*nO*nV; n=nV; k=nO;
A=d_cc_space_v_oovo; lda=nO*nO*nV;
B=d_t1; ldb=nO;
C=d_X_oovv; ldc=nO*nO*nV;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
alpha = 1.0;
beta = -1.0;
A = d_r2; lda = nO*nO;
B = d_X_oovv; ldb = nO*nO;
C = d_r2; ldc = nO*nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO*nO, nV*nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int j=0 ; j<nV ; ++j) {
for (int i=0 ; i<nV ; ++i) {
cublasSetStream(handle, stream[i]);
A = &(d_r2[nO*nO*(i+nV*j)]); lda = nO;
B = &(d_X_oovv[nO*nO*(j+nV*i)]); ldb = nO;
C = &(d_r2[nO*nO*(i+nV*j)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
double* d_X_vovo;
cudaMalloc((void **)&d_X_vovo, nV*nO*nV*nO * sizeof(double));
alpha = 0.0;
beta = 1.0;
for (int i=0 ; i<nO ; ++i) {
for (int gam=0 ; gam<nV ; ++gam) {
cublasSetStream(handle, stream[gam]);
A = &(d_X_vovo[nV*nO*(gam+nV*i)]); lda = nV;
B = &(d_cc_space_v_ovvo[nO*nV*(gam+nV*i)]); ldb = nO;
C = &(d_X_vovo[nV*nO*(gam+nV*i)]); ldc = nV;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nV, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
double* d_Y_oovo;
cudaMalloc((void **)&d_Y_oovo, nO*nO*nV*nO * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nO; n=nO*nV*nO; k=nV;
A=d_t1; lda=nO;
B=d_X_vovo; ldb=nV;
C=d_Y_oovo; ldc=nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_X_vovo);
alpha = 1.0;
beta = 0.0;
m=nO*nO*nV; n=nV; k=nO;
A=d_Y_oovo; lda=nO*nO*nV;
B=d_t1; ldb=nO;
C=d_X_oovv; ldc=nO*nO*nV;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_Y_oovo);
alpha = 1.0;
beta = -1.0;
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int j=0 ; j<nV ; ++j) {
for (int i=0 ; i<nV ; ++i) {
cublasSetStream(handle, stream[i]);
A = &(d_r2[nO*nO*(i+nV*j)]); lda = nO;
B = &(d_X_oovv[nO*nO*(i+nV*j)]); ldb = nO;
C = &(d_r2[nO*nO*(i+nV*j)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
for (int i=0 ; i<nV ; ++i) {
cublasSetStream(handle, stream[i]);
A = &(d_r2[nO*nO*(i+nV*j)]); lda = nO;
B = &(d_X_oovv[nO*nO*(j+nV*i)]); ldb = nO;
C = &(d_r2[nO*nO*(i+nV*j)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
cudaFree(d_X_oovv);
}
#pragma omp section
{
alpha = 1.0;
beta = 1.0;
A = d_r2; lda = nO*nO;
B = d_cc_space_v_oovv; ldb = nO*nO;
C = d_r2; ldc = nO*nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO*nO, nV*nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
#pragma omp section
{
double* d_J1;
lda = nO*nV;
cudaMalloc((void **)&d_J1, nO*nV*nV*nO * sizeof(double));
cublasSetMatrix(lda, nV*nO, sizeof(double), J1, lda, d_J1, lda);
double* d_X_ovvo;
cudaMalloc((void **)&d_X_ovvo, nO*nV*nV*nO * sizeof(double));
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
alpha = 1.0;
beta = -0.5;
for (int i=0 ; i<nO ; ++i) {
for (int b=0 ; b<nV ; ++b) {
cublasSetStream(handle, stream[b]);
A = &(d_J1[nO*nV*(b+nV*i)]); lda = nO;
B = &(d_K1[nO*nV*(i+nO*b)]); ldb = nO;
C = &(d_X_ovvo[nO*(b+nV*nV*i)]); ldc = nO*nV;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
cudaFree(d_J1);
double* d_Y_voov;
cudaMalloc((void **)&d_Y_voov, nV*nO*nO*nV * sizeof(double));
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
alpha = 2.0;
beta = -1.0;
for (int v=0 ; v<nO ; ++v) {
for (int g=0 ; g<nV ; ++g) {
cublasSetStream(handle, stream[g]);
A = &(d_t2[nO*(v+nO*nV*g)]); lda = nO*nO;
B = &(d_t2[nO*(v+nO*g)]); ldb = nO*nO*nV;
C = &(d_Y_voov[nV*nO*(v+nO*g)]); ldc = nV;
cublasDgeam(handle, CUBLAS_OP_T, CUBLAS_OP_T, nV, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
double* d_Z_ovov;
cudaMalloc((void **)&d_Z_ovov, nO*nV*nO*nV * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nO*nV; n=nO*nV; k=nV*nO;
A=d_X_ovvo; lda=nO*nV;
B=d_Y_voov; ldb=nV*nO;
C=d_Z_ovov; ldc=nO*nV;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_X_ovvo);
cudaFree(d_Y_voov);
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
alpha = 1.0;
beta = 1.0;
for (int b=0 ; b<nV ; ++b) {
for (int g=0 ; g<nV ; ++g) {
cublasSetStream(handle, stream[g]);
A = &(d_r2[nO*nO*(b+nV*g)]); lda = nO;
B = &(d_Z_ovov[nO*(b+nV*nO*g)]); ldb = nO*nV;
C = &(d_r2[nO*nO*(b+nV*g)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
for (int g=0 ; g<nV ; ++g) {
cublasSetStream(handle, stream[g]);
A = &(d_r2[nO*nO*(b+nV*g)]); lda = nO;
B = &(d_Z_ovov[nO*(g+nV*nO*b)]); ldb = nO*nV;
C = &(d_r2[nO*nO*(b+nV*g)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
cudaFree(d_Z_ovov);
}
#pragma omp section
{
double* d_X_ovov;
cudaMalloc((void **)&d_X_ovov, nO*nV*nO*nV * sizeof(double));
double* d_Y_ovov;
cudaMalloc((void **)&d_Y_ovov, nO*nV*nO*nV * sizeof(double));
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
alpha = 0.5;
beta = 0.0;
for (int a=0 ; a<nV ; ++a) {
for (int b=0 ; b<nV ; ++b) {
cublasSetStream(handle, stream[b]);
A = &(d_K1[nO*(a+nV*nO*b)]); lda = nO*nV;
B = &(d_K1[nO*(a+nV*nO*b)]); ldb = nO*nV;
C = &(d_X_ovov[nO*(a+nV*nO*b)]); ldc = nO*nV;
cublasDgeam(handle, CUBLAS_OP_T, CUBLAS_OP_N, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
alpha = 1.0;
for (int v=0 ; v<nO ; ++v) {
for (int g=0 ; g<nV ; ++g) {
cublasSetStream(handle, stream[g]);
A = &(d_t2[nO*(v+nO*g)]); lda = nO*nO*nV;
B = &(d_t2[nO*(v+nO*g)]); ldb = nO*nO*nV;
C = &(d_Y_ovov[nO*nV*(v+nO*g)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
double* d_Z_ovov;
cudaMalloc((void **)&d_Z_ovov, nO*nV*nO*nV * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nO*nV; n=nO*nV; k=nO*nV;
A=d_X_ovov; lda=nO*nV;
B=d_Y_ovov; ldb=nO*nV;
C=d_Z_ovov; ldc=nO*nV;
cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_X_ovov);
cudaFree(d_Y_ovov);
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
alpha = 1.0;
beta = -1.0;
for (int b=0 ; b<nV ; ++b) {
for (int g=0 ; g<nV ; ++g) {
cublasSetStream(handle, stream[g]);
A = &(d_r2[nO*nO*(b+nV*g)]); lda = nO;
B = &(d_Z_ovov[nO*(b+nV*nO*g)]); ldb = nO*nV;
C = &(d_r2[nO*nO*(b+nV*g)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
for (int g=0 ; g<nV ; ++g) {
cublasSetStream(handle, stream[g]);
A = &(d_r2[nO*nO*(b+nV*g)]); lda = nO;
B = &(d_Z_ovov[nO*(g+nV*nO*b)]); ldb = nO*nV;
C = &(d_r2[nO*nO*(b+nV*g)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
cudaFree(d_Z_ovov);
}
#pragma omp section
{
double* d_X_ovov;
cudaMalloc((void **)&d_X_ovov, nO*nV*nO*nV * sizeof(double));
double* d_Y_ovov;
cudaMalloc((void **)&d_Y_ovov, nO*nV*nO*nV * sizeof(double));
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
alpha = 1.0;
beta = 0.0;
for (int a=0 ; a<nV ; ++a) {
for (int g=0 ; g<nV ; ++g) {
cublasSetStream(handle, stream[g]);
A = &(d_K1[nO*(a+nV*nO*g)]); lda = nO*nV;
B = &(d_K1[nO*(a+nV*nO*g)]); ldb = nO*nV;
C = &(d_X_ovov[nO*(g+nV*nO*a)]); ldc = nO*nV;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
alpha = 1.0;
for (int v=0 ; v<nO ; ++v) {
for (int b=0 ; b<nV ; ++b) {
cublasSetStream(handle, stream[b]);
A = &(d_t2[nO*(v+nO*b)]); lda = nO*nO*nV;
B = &(d_t2[nO*(v+nO*b)]); ldb = nO*nO*nV;
C = &(d_Y_ovov[nO*nV*(v+nO*b)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
double* d_Z_ovov;
cudaMalloc((void **)&d_Z_ovov, nO*nV*nO*nV * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nO*nV; n=nO*nV; k=nO*nV;
A=d_X_ovov; lda=nO*nV;
B=d_Y_ovov; ldb=nO*nV;
C=d_Z_ovov; ldc=nO*nV;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_X_ovov);
cudaFree(d_Y_ovov);
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
alpha = 1.0;
beta = -1.0;
for (int b=0 ; b<nV ; ++b) {
for (int g=0 ; g<nV ; ++g) {
cublasSetStream(handle, stream[g]);
A = &(d_r2[nO*nO*(b+nV*g)]); lda = nO;
B = &(d_Z_ovov[nO*(g+nV*nO*b)]); ldb = nO*nV;
C = &(d_r2[nO*nO*(b+nV*g)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
for (int g=0 ; g<nV ; ++g) {
cublasSetStream(handle, stream[g]);
A = &(d_r2[nO*nO*(b+nV*g)]); lda = nO;
B = &(d_Z_ovov[nO*(b+nV*nO*g)]); ldb = nO*nV;
C = &(d_r2[nO*nO*(b+nV*g)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nV ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
cudaFree(d_Z_ovov);
}
} // end sections
cudaFree(d_K1);
lda = cholesky_mo_num * nV;
cudaMalloc((void **)&d_tmp_cc, lda * nV * sizeof(double));
alpha=1.0; beta=0.0;
m=cholesky_mo_num*nV; n=nV; k=nO;
A = d_cc_space_v_vo_chol; B = d_t1; C = d_tmp_cc;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, m, B, k, &beta, C, m);
double* d_tmp_cc2;
cudaMalloc((void **)&d_tmp_cc2, cholesky_mo_num*nV*sizeof(double));
double* d_B1;
cudaMalloc((void**)&d_B1, nV*nV*BLOCK_SIZE*sizeof(double));
double* d_tmpB1;
cudaMalloc((void**)&d_tmpB1, nV*BLOCK_SIZE*nV*sizeof(double));
#pragma omp for
for (int gam=0 ; gam<nV ; ++gam)
{
double* d_tmp_cc_ = &(d_tmp_cc[gam*nV*cholesky_mo_num]);
double* d_cc_space_v_vv_chol_ = &(d_cc_space_v_vv_chol[gam*nV*cholesky_mo_num]);
alpha = 1.0;
beta = -1.0;
A = d_cc_space_v_vv_chol_; lda = cholesky_mo_num;
B = d_tmp_cc_; ldb = cholesky_mo_num;
C = d_tmp_cc2 ; ldc = cholesky_mo_num;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, cholesky_mo_num, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
for (int iblock=0 ; iblock<nV ; iblock += BLOCK_SIZE)
{
const int mbs = BLOCK_SIZE < nV-iblock ? BLOCK_SIZE : nV-iblock;
alpha=-1.0; beta=0.0;
m=nV*mbs; n=nV; k=cholesky_mo_num;
A=&(d_tmp_cc[iblock*cholesky_mo_num*nV]); lda=cholesky_mo_num;
B=d_cc_space_v_vv_chol_; ldb=cholesky_mo_num;
C=d_tmpB1 ; ldc=nV*BLOCK_SIZE;
cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, lda, &beta, C, ldc);
alpha=1.0; beta=1.0;
m=nV*mbs; n=nV; k=cholesky_mo_num;
A=&(d_cc_space_v_vv_chol[iblock*cholesky_mo_num*nV]); lda=cholesky_mo_num;
B=d_tmp_cc2; ldb=cholesky_mo_num;
C=d_tmpB1 ; ldc=nV*BLOCK_SIZE;
cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, lda, &beta, C, ldc);
for (size_t bet=iblock ; bet<(nV < iblock+BLOCK_SIZE ? nV : iblock+BLOCK_SIZE) ; ++bet)
{
alpha = 1.0;
beta = 0.0;
A = &(d_tmpB1[nV*(bet-iblock)]); lda = nV*BLOCK_SIZE;
B = d_tmpB1; ldb = nV;
C = &(d_B1[nV*nV*(bet-iblock)]) ; ldc = nV;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nV, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
alpha=1.0; beta=1.0;
m=nO*nO; n=mbs; k=nV*nV;
A=d_tau; lda=nO*nO;
B=d_B1 ; ldb=nV*nV;
C=&(d_r2[nO*nO*(iblock + nV*gam)]); ldc=nO*nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
}
}
cudaFree(d_tmpB1);
cudaFree(d_B1);
cudaFree(d_tmp_cc2);
cudaFree(d_tau);
cudaFree(d_t1);
cudaFree(d_tmp_cc);
double * r2_tmp = malloc(nO*nO*nV*nV*sizeof(double));
lda=nO*nO;
cublasGetMatrix(nO*nO, nV*nV, sizeof(double), d_r2, lda, r2_tmp, lda);
#pragma omp critical
{
for (size_t i=0 ; i<(size_t) nO*nO*nV*nV ; ++i) {
r2[i] += r2_tmp[i];
}
}
free(r2_tmp);
cudaFree(d_r2);
cublasDestroy(handle);
}
free(K1);
free(J1);
}
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