Fix error in SP

devel/ccsd_gpu/ccsd_space_orb_sub.irp.f

@@ -94,12 +94,21 @@ subroutine run_ccsd_space_orb
 
   ! Init
   type(c_ptr) :: gpu_data
+  logical :: do_sp = .False.
 
-  gpu_data = gpu_init(nO, nV, cholesky_mo_num, &
+  if (do_sp) then
+    gpu_data = gpu_init_sp(nO, nV, cholesky_mo_num, &
       cc_space_v_oo_chol, cc_space_v_ov_chol, cc_space_v_vo_chol, cc_space_v_vv_chol, &
       cc_space_v_oooo, cc_space_v_vooo, cc_space_v_voov, cc_space_v_oovv, cc_space_v_vvoo, &
       cc_space_v_oovo, cc_space_v_ovvo, cc_space_v_ovov, cc_space_v_ovoo, &
       cc_space_f_oo, cc_space_f_ov, cc_space_f_vo, cc_space_f_vv)
+  else
+    gpu_data = gpu_init(nO, nV, cholesky_mo_num, &
+      cc_space_v_oo_chol, cc_space_v_ov_chol, cc_space_v_vo_chol, cc_space_v_vv_chol, &
+      cc_space_v_oooo, cc_space_v_vooo, cc_space_v_voov, cc_space_v_oovv, cc_space_v_vvoo, &
+      cc_space_v_oovo, cc_space_v_ovvo, cc_space_v_ovov, cc_space_v_ovoo, &
+      cc_space_f_oo, cc_space_f_ov, cc_space_f_vo, cc_space_f_vv)
+  endif
 
   if (.not.do_ao_cholesky) then
     print *, 'ao_choleky is required'
@@ -109,12 +118,20 @@ subroutine run_ccsd_space_orb
   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 gpu_upload(gpu_data, nO, nV, t1, t2);
+  if (do_sp) then
+    call gpu_upload_sp(gpu_data, nO, nV, t1, t2);
+  else
+    call gpu_upload(gpu_data, nO, nV, t1, t2);
+  endif
 
   !print*,'hf_energy', hf_energy
   call det_energy(det,uncorr_energy)
   print*,'Det energy', uncorr_energy
-  energy = ccsd_energy_space_gpu(gpu_data)
+  if (do_sp) then
+    energy = ccsd_energy_space_gpu_sp(gpu_data)
+  else
+    energy = ccsd_energy_space_gpu(gpu_data)
+  endif
   print*,'Guess energy', uncorr_energy+energy, energy
 
   nb_iter = 0
@@ -133,18 +150,39 @@ subroutine run_ccsd_space_orb
     ! Residue
     !$OMP PARALLEL SECTIONS
     !$OMP SECTION
-    call compute_H_oo_chol_gpu(gpu_data,0)
+    if (do_sp) then
+      call compute_H_oo_chol_gpu_sp(gpu_data,0)
+    else
+      call compute_H_oo_chol_gpu(gpu_data,0)
+    endif
 
     !$OMP SECTION
-    call compute_H_vo_chol_gpu(gpu_data,1)
+    if (do_sp) then
+      call compute_H_vo_chol_gpu_sp(gpu_data,1)
+    else
+      call compute_H_vo_chol_gpu(gpu_data,1)
+    endif
 
     !$OMP SECTION
-    call compute_H_vv_chol_gpu(gpu_data,2)
+    if (do_sp) then
+      call compute_H_vv_chol_gpu_sp(gpu_data,2)
+    else
+      call compute_H_vv_chol_gpu(gpu_data,2)
+    endif
 
     !$OMP END PARALLEL SECTIONS
 
-    call compute_r1_space_chol_gpu(gpu_data, nO, nV, t1, r1, max_r1)
-    call compute_r2_space_chol_gpu(gpu_data, nO, nV, t1, r2, max_r2)
+    if (do_sp) then
+      call compute_r1_space_chol_gpu_sp(gpu_data, nO, nV, t1, r1, max_r1)
+    else
+      call compute_r1_space_chol_gpu(gpu_data, nO, nV, t1, r1, max_r1)
+    endif
+
+    if (do_sp) then
+      call compute_r2_space_chol_gpu_sp(gpu_data, nO, nV, t1, r2, max_r2)
+    else
+      call compute_r2_space_chol_gpu(gpu_data, nO, nV, t1, r2, max_r2)
+    endif
 
     max_r = max(max_r1,max_r2)
 
@@ -162,10 +200,18 @@ subroutine run_ccsd_space_orb
       print*,'Unkown cc_method_method: '//cc_update_method
     endif
 
-    call gpu_upload(gpu_data, nO, nV, t1, t2);
+    if (do_sp) then
+      call gpu_upload_sp(gpu_data, nO, nV, t1, t2);
+    else
+      call gpu_upload(gpu_data, nO, nV, t1, t2);
+    endif
 
     ! Energy
-    energy = ccsd_energy_space_gpu(gpu_data)
+    if (do_sp) then
+      energy = ccsd_energy_space_gpu_sp(gpu_data)
+    else
+      energy = ccsd_energy_space_gpu(gpu_data)
+        endif
     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

devel/ccsd_gpu/gpu.h

@@ -1,3 +1,5 @@
+#define MULTIGPU 1
+
 typedef struct {
    double* cc_space_v_oo_chol;
    double* cc_space_v_ov_chol;
@@ -28,4 +30,33 @@ typedef struct {
    int cholesky_mo_num;
 } gpu_data;
 
-#define MULTIGPU 1
+typedef struct {
+   float* cc_space_v_oo_chol;
+   float* cc_space_v_ov_chol;
+   float* cc_space_v_vo_chol;
+   float* cc_space_v_vv_chol;
+   float* cc_space_v_oooo;
+   float* cc_space_v_vooo;
+   float* cc_space_v_voov;
+   float* cc_space_v_oovv;
+   float* cc_space_v_vvoo;
+   float* cc_space_v_oovo;
+   float* cc_space_v_ovvo;
+   float* cc_space_v_ovov;
+   float* cc_space_v_ovoo;
+   float* cc_space_f_oo;
+   float* cc_space_f_ov;
+   float* cc_space_f_vo;
+   float* cc_space_f_vv;
+   float* tau;
+   float* tau_x;
+   float* t1;
+   float* t2;
+   float* H_oo;
+   float* H_vo;
+   float* H_vv;
+   int nO;
+   int nV;
+   int cholesky_mo_num;
+} gpu_data_sp;
+

devel/ccsd_gpu/gpu_dgemm.c

@@ -4,6 +4,7 @@
 #include <omp.h>
 #include <cublas_v2.h>
 #include <cuda_runtime.h>
+#include <assert.h>
 
 #define BLOCK_SIZE 16
 
@@ -16,6 +17,7 @@ void dgemm_(char*, char*, int*, int*, int*, double*, double*, int*, double*, int
 void gpu_dgemm(char transa, char transb, int m, int n, int k, double alpha,
                   double* A, int lda, double* B, int ldb, double beta, double* C, int ldc)
 {
+    cudaError_t cudaStat = cudaSuccess;
     cublasHandle_t handle;
     cublasCreate(&handle);
 
@@ -25,36 +27,48 @@ void gpu_dgemm(char transa, char transb, int m, int n, int k, double alpha,
     cublasOperation_t ta, tb;
 
     if (transa == 'N') {
-      cudaMalloc((void**)&d_A, lda*k*sizeof(double));
-      cublasSetMatrix(m, k, sizeof(double), A, lda, d_A, lda);
+      cudaStat = cudaMalloc((void**)&d_A, (size_t) lda*k*sizeof(double));
+      assert(cudaStat == cudaSuccess);
+      cudaStat = cublasSetMatrix(m, k, sizeof(double), A, lda, d_A, lda);
+      assert(cudaStat == cudaSuccess);
       ta = CUBLAS_OP_N;
     } else {
-      cudaMalloc((void**)&d_A, lda*m*sizeof(double));
-      cublasSetMatrix(k, m, sizeof(double), A, lda, d_A, lda);
+      cudaStat = cudaMalloc((void**)&d_A, (size_t) lda*m*sizeof(double));
+      assert(cudaStat == cudaSuccess);
+      cudaStat = cublasSetMatrix(k, m, sizeof(double), A, lda, d_A, lda);
+      assert(cudaStat == cudaSuccess);
       ta = CUBLAS_OP_T;
     }
 
     if (transb == 'N') {
-      cudaMalloc((void**)&d_B, ldb*n*sizeof(double));
-      cublasSetMatrix(k, n, sizeof(double), B, ldb, d_B, ldb);
+      cudaStat = cudaMalloc((void**)&d_B, (size_t) ldb*n*sizeof(double));
+      assert(cudaStat == cudaSuccess);
+      cudaStat = cublasSetMatrix(k, n, sizeof(double), B, ldb, d_B, ldb);
+      assert(cudaStat == cudaSuccess);
       tb = CUBLAS_OP_N;
     } else {
-      cudaMalloc((void**)&d_B, ldb*k*sizeof(double));
-      cublasSetMatrix(n, k, sizeof(double), B, ldb, d_B, ldb);
+      cudaStat = cudaMalloc((void**)&d_B, (size_t) ldb*k*sizeof(double));
+      assert(cudaStat == cudaSuccess);
+      cudaStat = cublasSetMatrix(n, k, sizeof(double), B, ldb, d_B, ldb);
+      assert(cudaStat == cudaSuccess);
       tb = CUBLAS_OP_T;
     }
 
-    cudaMalloc((void**)&d_C, ldc*n*sizeof(double));
+    cudaStat = cudaMalloc((void**)&d_C, (size_t) ldc*n*sizeof(double));
+    assert(cudaStat == cudaSuccess);
     if (beta != 0.) {
-      cublasSetMatrix(m, n, sizeof(double), C, ldc, d_C, ldc);
+      cudaStat = cublasSetMatrix(m, n, sizeof(double), C, ldc, d_C, ldc);
+      assert(cudaStat == cudaSuccess);
     }
 
-    cublasDgemm(handle, ta, tb, m, n, k, &alpha, d_A, lda, d_B, ldb, &beta, d_C, ldc);
-
-    cublasGetMatrix(m, n,  sizeof(double), d_C, ldc, C, ldc);
-
+    cudaStat = cublasDgemm(handle, ta, tb, m, n, k, &alpha, d_A, lda, d_B, ldb, &beta, d_C, ldc);
+    assert(cudaStat == cudaSuccess);
     cudaFree(d_A);
     cudaFree(d_B);
+
+    cudaStat = cublasGetMatrix(m, n,  sizeof(double), d_C, ldc, C, ldc);
+    assert(cudaStat == cudaSuccess);
+
     cudaFree(d_C);
     cublasDestroy(handle);
 }

devel/ccsd_gpu/gpu_init.c

@@ -5,6 +5,7 @@
 #include <cublas_v2.h>
 #include <cuda_runtime.h>
 #include "gpu.h"
+#include "assert.h"
 
 gpu_data* gpu_init(
    int nO, int nV, int cholesky_mo_num,
@@ -18,117 +19,143 @@ gpu_data* gpu_init(
    double* cc_space_f_vo, double* cc_space_f_vv)
 {
     int ngpus = 1;
-    cudaGetDeviceCount(&ngpus);
+    if (MULTIGPU == 1) cudaGetDeviceCount(&ngpus);
 
     gpu_data* data = (gpu_data*) malloc (ngpus*sizeof(gpu_data));
+    assert (data != NULL);
 
     #pragma omp parallel num_threads(ngpus)
     {
-      int lda;
+      cudaError_t cudaStat = cudaSuccess;
+      size_t lda;
+
       int igpu = omp_get_thread_num();
       cudaSetDevice(igpu);
       cublasHandle_t handle;
-
       cublasCreate(&handle);
 
       double* d_cc_space_v_oo_chol;
       lda = cholesky_mo_num * nO;
-      cudaMalloc((void **)&d_cc_space_v_oo_chol, lda * nO * sizeof(double));
+      cudaStat = cudaMalloc((void **)&d_cc_space_v_oo_chol, lda * nO * sizeof(double));
+      assert (cudaStat == cudaSuccess);
       cublasSetMatrix(cholesky_mo_num*nO, nO, sizeof(double), cc_space_v_oo_chol, lda, d_cc_space_v_oo_chol, lda);
 
       double* d_cc_space_v_ov_chol;
       lda = cholesky_mo_num * nO;
-      cudaMalloc((void **)&d_cc_space_v_ov_chol, lda * nV * sizeof(double));
+      cudaStat = cudaMalloc((void **)&d_cc_space_v_ov_chol, lda * nV * sizeof(double));
+      assert (cudaStat == cudaSuccess);
       cublasSetMatrix(cholesky_mo_num*nO, nV, sizeof(double), cc_space_v_ov_chol, lda, d_cc_space_v_ov_chol, lda);
 
       double* d_cc_space_v_vo_chol;
       lda = cholesky_mo_num * nV;
-      cudaMalloc((void **)&d_cc_space_v_vo_chol, lda * nO * sizeof(double));
+      cudaStat = cudaMalloc((void **)&d_cc_space_v_vo_chol, lda * nO * sizeof(double));
+      assert (cudaStat == cudaSuccess);
       cublasSetMatrix(cholesky_mo_num*nV, nO, sizeof(double), cc_space_v_vo_chol, lda, d_cc_space_v_vo_chol, lda);
 
       double* d_cc_space_v_vv_chol;
       lda = cholesky_mo_num * nV;
-      cudaMalloc((void **)&d_cc_space_v_vv_chol, lda * nV * sizeof(double));
+      cudaStat = cudaMalloc((void **)&d_cc_space_v_vv_chol, lda * nV * sizeof(double));
+      assert (cudaStat == cudaSuccess);
       cublasSetMatrix(cholesky_mo_num*nV, nV, sizeof(double), cc_space_v_vv_chol, lda, d_cc_space_v_vv_chol, lda);
 
       double* d_cc_space_v_oooo;
-      cudaMalloc((void**)&d_cc_space_v_oooo, nO*nO*nO*nO*sizeof(double));
+      cudaStat = cudaMalloc((void**)&d_cc_space_v_oooo, nO*nO*nO*nO*sizeof(double));
+      assert (cudaStat == cudaSuccess);
       cublasSetMatrix(nO*nO, nO*nO, sizeof(double), cc_space_v_oooo, nO*nO, d_cc_space_v_oooo, nO*nO);
 
       double* d_cc_space_v_vooo;
-      cudaMalloc((void**)&d_cc_space_v_vooo, nV*nO*nO*nO*sizeof(double));
+      cudaStat = cudaMalloc((void**)&d_cc_space_v_vooo, nV*nO*nO*nO*sizeof(double));
+      assert (cudaStat == cudaSuccess);
       cublasSetMatrix(nV*nO, nO*nO, sizeof(double), cc_space_v_vooo, nV*nO, d_cc_space_v_vooo, nV*nO);
 
       double* d_cc_space_v_voov;
-      cudaMalloc((void**)&d_cc_space_v_voov, nV*nO*nO*nV*sizeof(double));
+      cudaStat = cudaMalloc((void**)&d_cc_space_v_voov, nV*nO*nO*nV*sizeof(double));
+      assert (cudaStat == cudaSuccess);
       cublasSetMatrix(nV*nO, nO*nV, sizeof(double), cc_space_v_voov, nV*nO, d_cc_space_v_voov, nV*nO);
 
       double* d_cc_space_v_oovv;
-      cudaMalloc((void**)&d_cc_space_v_oovv, nO*nO*nV*nV*sizeof(double));
+      cudaStat = cudaMalloc((void**)&d_cc_space_v_oovv, nO*nO*nV*nV*sizeof(double));
+      assert (cudaStat == cudaSuccess);
       cublasSetMatrix(nO*nO, nV*nV, sizeof(double), cc_space_v_oovv, nO*nO, d_cc_space_v_oovv, nO*nO);
 
       double* d_cc_space_v_vvoo;
-      cudaMalloc((void**)&d_cc_space_v_vvoo, nV*nV*nO*nO*sizeof(double));
+      cudaStat = cudaMalloc((void**)&d_cc_space_v_vvoo, nV*nV*nO*nO*sizeof(double));
+      assert (cudaStat == cudaSuccess);
       cublasSetMatrix(nV*nV, nO*nO, sizeof(double), cc_space_v_vvoo, nV*nV, d_cc_space_v_vvoo, nV*nV);
 
       double* d_cc_space_v_oovo;
       lda = nO*nO;
-      cudaMalloc((void **)&d_cc_space_v_oovo, nO*nO*nV*nO * sizeof(double));
+      cudaStat = cudaMalloc((void **)&d_cc_space_v_oovo, nO*nO*nV*nO * sizeof(double));
+      assert (cudaStat == cudaSuccess);
       cublasSetMatrix(lda, nV*nO, sizeof(double), cc_space_v_oovo, lda, d_cc_space_v_oovo, lda);
 
       double* d_cc_space_v_ovvo;
       lda = nO*nV;
-      cudaMalloc((void **)&d_cc_space_v_ovvo, nO*nV*nV*nO * sizeof(double));
+      cudaStat = cudaMalloc((void **)&d_cc_space_v_ovvo, nO*nV*nV*nO * sizeof(double));
+      assert (cudaStat == cudaSuccess);
       cublasSetMatrix(lda, nV*nO, sizeof(double), cc_space_v_ovvo, lda, d_cc_space_v_ovvo, lda);
 
       double* d_cc_space_v_ovov;
       lda = nO*nV;
-      cudaMalloc((void **)&d_cc_space_v_ovov, nO*nV*nV*nO * sizeof(double));
+      cudaStat = cudaMalloc((void **)&d_cc_space_v_ovov, nO*nV*nV*nO * sizeof(double));
+      assert (cudaStat == cudaSuccess);
       cublasSetMatrix(lda, nV*nO, sizeof(double), cc_space_v_ovov, lda, d_cc_space_v_ovov, lda);
 
       double* d_cc_space_v_ovoo;
       lda = nO*nV;
-      cudaMalloc((void **)&d_cc_space_v_ovoo, nO*nV*nO*nO * sizeof(double));
+      cudaStat = cudaMalloc((void **)&d_cc_space_v_ovoo, nO*nV*nO*nO * sizeof(double));
+      assert (cudaStat == cudaSuccess);
       cublasSetMatrix(lda, nO*nO, sizeof(double), cc_space_v_ovoo, lda, d_cc_space_v_ovoo, lda);
 
       double* d_cc_space_f_oo;
-      cudaMalloc((void**)&d_cc_space_f_oo, nO*nO*sizeof(double));
+      cudaStat = cudaMalloc((void**)&d_cc_space_f_oo, nO*nO*sizeof(double));
+      assert (cudaStat == cudaSuccess);
       cublasSetMatrix(nO, nO, sizeof(double), cc_space_f_oo, nO, d_cc_space_f_oo, nO);
 
       double* d_cc_space_f_vo;
-      cudaMalloc((void**)&d_cc_space_f_vo, nV*nO*sizeof(double));
+      cudaStat = cudaMalloc((void**)&d_cc_space_f_vo, nV*nO*sizeof(double));
+      assert (cudaStat == cudaSuccess);
       cublasSetMatrix(nV, nO, sizeof(double), cc_space_f_vo, nV, d_cc_space_f_vo, nV);
 
       double* d_cc_space_f_ov;
-      cudaMalloc((void**)&d_cc_space_f_ov, nV*nO*sizeof(double));
+      cudaStat = cudaMalloc((void**)&d_cc_space_f_ov, nV*nO*sizeof(double));
+      assert (cudaStat == cudaSuccess);
       cublasSetMatrix(nO, nV, sizeof(double), cc_space_f_ov, nO, d_cc_space_f_ov, nO);
 
       double* d_cc_space_f_vv;
-      cudaMalloc((void**)&d_cc_space_f_vv, nV*nV*sizeof(double));
+      cudaStat = cudaMalloc((void**)&d_cc_space_f_vv, nV*nV*sizeof(double));
+      assert (cudaStat == cudaSuccess);
       cublasSetMatrix(nV, nV, sizeof(double), cc_space_f_vv, nV, d_cc_space_f_vv, nV);
 
       double* d_tau;
       lda = nO * nO;
-      cudaMalloc((void **)&d_tau, lda * nV * nV * sizeof(double));
+      cudaStat = cudaMalloc((void **)&d_tau, lda * nV * nV * sizeof(double));
+      assert (cudaStat == cudaSuccess);
 
       double* d_tau_x;
       lda = nO * nO;
-      cudaMalloc((void **)&d_tau_x, lda * nV * nV * sizeof(double));
+      cudaStat = cudaMalloc((void **)&d_tau_x, lda * nV * nV * sizeof(double));
+      assert (cudaStat == cudaSuccess);
 
       double* d_t1;
-      cudaMalloc((void **)&d_t1, nO * nV * sizeof(double));
+      cudaStat = cudaMalloc((void **)&d_t1, nO * nV * sizeof(double));
+      assert (cudaStat == cudaSuccess);
 
       double* d_t2;
-      cudaMalloc((void **)&d_t2, nO*nO*nV*nV * sizeof(double));
+      cudaStat = cudaMalloc((void **)&d_t2, nO*nO*nV*nV * sizeof(double));
+      assert (cudaStat == cudaSuccess);
 
       double* d_H_oo;
-      cudaMalloc((void **)&d_H_oo, nO * nO * sizeof(double));
+      cudaStat = cudaMalloc((void **)&d_H_oo, nO * nO * sizeof(double));
+      assert (cudaStat == cudaSuccess);
 
       double* d_H_vo;
-      cudaMalloc((void **)&d_H_vo, nV * nO * sizeof(double));
+      cudaStat = cudaMalloc((void **)&d_H_vo, nV * nO * sizeof(double));
+      assert (cudaStat == cudaSuccess);
 
       double* d_H_vv;
-      cudaMalloc((void **)&d_H_vv, nV * nV * sizeof(double));
+      cudaStat = cudaMalloc((void **)&d_H_vv, nV * nV * sizeof(double));
+      assert (cudaStat == cudaSuccess);
 
       data[igpu].cc_space_v_oo_chol = d_cc_space_v_oo_chol;
       data[igpu].cc_space_v_ov_chol = d_cc_space_v_ov_chol;
@@ -164,3 +191,41 @@ gpu_data* gpu_init(
 }
 
 
+void gpu_deinit(gpu_data* data)
+{
+    int ngpus = 1;
+    if (MULTIGPU == 1) cudaGetDeviceCount(&ngpus);
+
+    #pragma omp parallel num_threads(ngpus)
+    {
+      size_t lda;
+      int igpu = omp_get_thread_num();
+      cudaSetDevice(igpu);
+
+      free(data[igpu].cc_space_v_oo_chol);
+      free(data[igpu].cc_space_v_ov_chol);
+      free(data[igpu].cc_space_v_vo_chol);
+      free(data[igpu].cc_space_v_vv_chol);
+      free(data[igpu].cc_space_v_oooo);
+      free(data[igpu].cc_space_v_vooo);
+      free(data[igpu].cc_space_v_voov);
+      free(data[igpu].cc_space_v_oovv);
+      free(data[igpu].cc_space_v_vvoo);
+      free(data[igpu].cc_space_v_oovo);
+      free(data[igpu].cc_space_v_ovvo);
+      free(data[igpu].cc_space_v_ovov);
+      free(data[igpu].cc_space_v_ovoo);
+      free(data[igpu].cc_space_f_oo);
+      free(data[igpu].cc_space_f_ov);
+      free(data[igpu].cc_space_f_vo);
+      free(data[igpu].cc_space_f_vv);
+      free(data[igpu].tau);
+      free(data[igpu].tau_x);
+      free(data[igpu].t1);
+      free(data[igpu].t2);
+      free(data[igpu].H_oo);
+      free(data[igpu].H_vo);
+      free(data[igpu].H_vv);
+    }
+}
+

devel/ccsd_gpu/gpu_init_sp.c

@@ -0,0 +1,344 @@
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include <omp.h>
+#include <cublas_v2.h>
+#include <cuda_runtime.h>
+#include <assert.h>
+#include "gpu.h"
+
+gpu_data_sp* gpu_init_sp(
+   int nO, int nV, int cholesky_mo_num,
+   double* cc_space_v_oo_chol_, double* cc_space_v_ov_chol_,
+   double* cc_space_v_vo_chol_, double* cc_space_v_vv_chol_,
+   double* cc_space_v_oooo_, double* cc_space_v_vooo_, double* cc_space_v_voov_,
+   double* cc_space_v_oovv_, double* cc_space_v_vvoo_,
+   double* cc_space_v_oovo_, double* cc_space_v_ovvo_,
+   double* cc_space_v_ovov_, double* cc_space_v_ovoo_,
+   double* cc_space_f_oo_, double* cc_space_f_ov_,
+   double* cc_space_f_vo_, double* cc_space_f_vv_)
+{
+    int ngpus = 1;
+    if (MULTIGPU == 1) cudaGetDeviceCount(&ngpus);
+
+    gpu_data_sp* data = (gpu_data_sp*) malloc ((size_t) ngpus*sizeof(gpu_data_sp));
+    assert (data != NULL);
+
+    #pragma omp parallel num_threads(ngpus)
+    {
+      cudaError_t cudaStat = cudaSuccess;
+      size_t lda;
+
+      int igpu = omp_get_thread_num();
+      cudaSetDevice(igpu);
+      cublasHandle_t handle;
+      cublasCreate(&handle);
+
+/*
+      size_t limit;
+      size_t mtotal, mfree;
+      cudaStat = cudaMemGetInfo(&mfree, &mtotal);
+      fprintf(stderr, "%s\nTotal:%lu\nFree :%lu\n", cudaGetErrorString(cudaStat), mtotal, mfree);
+*/
+
+      float* d_cc_space_v_oo_chol = NULL;
+      lda = cholesky_mo_num * nO;
+      cudaStat = cudaMalloc((void **)&d_cc_space_v_oo_chol, lda * nO * sizeof(float));
+
+      assert (cudaStat == cudaSuccess);
+      float* cc_space_v_oo_chol = malloc((size_t) lda * nO * sizeof(float));
+      assert (cc_space_v_oo_chol != NULL);
+      for (size_t i=0 ; i<(size_t)  lda * nO ; ++i) {
+        cc_space_v_oo_chol[i] = cc_space_v_oo_chol_[i];
+      }
+      cublasSetMatrix(cholesky_mo_num*nO, nO, sizeof(float), cc_space_v_oo_chol, lda, d_cc_space_v_oo_chol, lda);
+      free(cc_space_v_oo_chol);
+
+      float* d_cc_space_v_ov_chol = NULL;
+      lda = cholesky_mo_num * nO;
+      cudaStat = cudaMalloc((void **)&d_cc_space_v_ov_chol, lda * nV * sizeof(float));
+      assert (cudaStat == cudaSuccess);
+      float* cc_space_v_ov_chol = malloc((size_t) lda * nV * sizeof(float));
+      assert (cc_space_v_ov_chol != NULL);
+      for (size_t i=0 ; i<(size_t)  lda * nV ; ++i) {
+        cc_space_v_ov_chol[i] = cc_space_v_ov_chol_[i];
+      }
+      cublasSetMatrix(cholesky_mo_num*nO, nV, sizeof(float), cc_space_v_ov_chol, lda, d_cc_space_v_ov_chol, lda);
+      free(cc_space_v_ov_chol);
+
+      float* d_cc_space_v_vo_chol = NULL;
+      lda = cholesky_mo_num * nV;
+      cudaStat = cudaMalloc((void **)&d_cc_space_v_vo_chol, lda * nO * sizeof(float));
+      assert (cudaStat == cudaSuccess);
+      float* cc_space_v_vo_chol = malloc((size_t) lda * nO * sizeof(float));
+      assert (cc_space_v_vo_chol != NULL);
+      for (size_t i=0 ; i<(size_t)  lda * nO ; ++i) {
+        cc_space_v_vo_chol[i] = cc_space_v_vo_chol_[i];
+      }
+      cublasSetMatrix(cholesky_mo_num*nV, nO, sizeof(float), cc_space_v_vo_chol, lda, d_cc_space_v_vo_chol, lda);
+      free(cc_space_v_vo_chol);
+
+      float* d_cc_space_v_vv_chol = NULL;
+      lda = cholesky_mo_num * nV;
+      cudaStat = cudaMalloc((void **)&d_cc_space_v_vv_chol, lda * nV * sizeof(float));
+      assert (cudaStat == cudaSuccess);
+      float* cc_space_v_vv_chol = malloc((size_t) lda * nV * sizeof(float));
+      assert (cc_space_v_vv_chol != NULL);
+      for (size_t i=0 ; i< (size_t) lda * nV ; ++i) {
+        cc_space_v_vv_chol[i] = cc_space_v_vv_chol_[i];
+      }
+      cublasSetMatrix(cholesky_mo_num*nV, nV, sizeof(float), cc_space_v_vv_chol, lda, d_cc_space_v_vv_chol, lda);
+      free(cc_space_v_vv_chol);
+
+      float* d_cc_space_v_oooo = NULL;
+      cudaStat = cudaMalloc((void**)&d_cc_space_v_oooo, nO*nO*nO*nO*sizeof(float));
+      assert (cudaStat == cudaSuccess);
+      float* cc_space_v_oooo = malloc((size_t) nO*nO*nO*nO*sizeof(float));
+      assert (cc_space_v_oooo != NULL);
+      for (size_t i=0 ; i<(size_t) nO*nO*nO*nO ; ++i) {
+        cc_space_v_oooo[i] = cc_space_v_oooo_[i];
+      }
+      cublasSetMatrix(nO*nO, nO*nO, sizeof(float), cc_space_v_oooo, nO*nO, d_cc_space_v_oooo, nO*nO);
+      free(cc_space_v_oooo);
+
+      float* d_cc_space_v_vooo = NULL;
+      cudaStat = cudaMalloc((void**)&d_cc_space_v_vooo, nV*nO*nO*nO*sizeof(float));
+      assert (cudaStat == cudaSuccess);
+      float* cc_space_v_vooo = malloc((size_t) nV*nO*nO*nO*sizeof(float));
+      assert (cc_space_v_vooo != NULL);
+      for (size_t i=0 ; i<(size_t) nV*nO*nO*nO; ++i) {
+        cc_space_v_vooo[i] = cc_space_v_vooo_[i];
+      }
+      cublasSetMatrix(nV*nO, nO*nO, sizeof(float), cc_space_v_vooo, nV*nO, d_cc_space_v_vooo, nV*nO);
+      free(cc_space_v_vooo);
+
+      float* d_cc_space_v_voov = NULL;
+      cudaStat = cudaMalloc((void**)&d_cc_space_v_voov, nV*nO*nO*nV*sizeof(float));
+      assert (cudaStat == cudaSuccess);
+      float* cc_space_v_voov = malloc((size_t) nV*nO*nO*nV*sizeof(float));
+      assert (cc_space_v_voov != NULL);
+      for (size_t i=0 ; i<(size_t) nV*nO*nO*nV; ++i) {
+        cc_space_v_voov[i] = cc_space_v_voov_[i];
+      }
+      cublasSetMatrix(nV*nO, nO*nV, sizeof(float), cc_space_v_voov, nV*nO, d_cc_space_v_voov, nV*nO);
+      free(cc_space_v_voov);
+
+      float* d_cc_space_v_oovv = NULL;
+      cudaStat = cudaMalloc((void**)&d_cc_space_v_oovv, nO*nO*nV*nV*sizeof(float));
+      assert (cudaStat == cudaSuccess);
+      float* cc_space_v_oovv = malloc((size_t) nO*nO*nV*nV*sizeof(float));
+      assert (cc_space_v_oovv != NULL);
+      for (size_t i=0 ; i<(size_t) nO*nO*nV*nV; ++i) {
+        cc_space_v_oovv[i] = cc_space_v_oovv_[i];
+      }
+      cublasSetMatrix(nO*nO, nV*nV, sizeof(float), cc_space_v_oovv, nO*nO, d_cc_space_v_oovv, nO*nO);
+      free(cc_space_v_oovv);
+
+      float* d_cc_space_v_vvoo = NULL;
+      cudaStat = cudaMalloc((void**)&d_cc_space_v_vvoo, nV*nV*nO*nO*sizeof(float));
+      assert (cudaStat == cudaSuccess);
+      float* cc_space_v_vvoo = malloc((size_t) nV*nV*nO*nO*sizeof(float));
+      assert (cc_space_v_vvoo != NULL);
+      for (size_t i=0 ; i<(size_t) nV*nV*nO*nO; ++i) {
+        cc_space_v_vvoo[i] = cc_space_v_vvoo_[i];
+      }
+      cublasSetMatrix(nV*nV, nO*nO, sizeof(float), cc_space_v_vvoo, nV*nV, d_cc_space_v_vvoo, nV*nV);
+      free(cc_space_v_vvoo);
+
+      float* d_cc_space_v_oovo = NULL;
+      lda = nO*nO;
+      cudaStat = cudaMalloc((void **)&d_cc_space_v_oovo, nO*nO*nV*nO * sizeof(float));
+      assert (cudaStat == cudaSuccess);
+      float* cc_space_v_oovo = malloc((size_t) nO*nO*nV*nO * sizeof(float));
+      assert (cc_space_v_oovo != NULL);
+      for (size_t i=0 ; i<(size_t)  nO*nO*nV*nO ; ++i) {
+        cc_space_v_oovo[i] = cc_space_v_oovo_[i];
+      }
+      cublasSetMatrix(lda, nV*nO, sizeof(float), cc_space_v_oovo, lda, d_cc_space_v_oovo, lda);
+      free(cc_space_v_oovo);
+
+      float* d_cc_space_v_ovvo = NULL;
+      lda = nO*nV;
+      cudaStat = cudaMalloc((void **)&d_cc_space_v_ovvo, nO*nV*nV*nO * sizeof(float));
+      assert (cudaStat == cudaSuccess);
+      float* cc_space_v_ovvo = malloc((size_t) nO*nV*nV*nO * sizeof(float));
+      assert (cc_space_v_ovvo != NULL);
+      for (size_t i=0 ; i<(size_t)  nO*nV*nV*nO ; ++i) {
+        cc_space_v_ovvo[i] = cc_space_v_ovvo_[i];
+      }
+      cublasSetMatrix(lda, nV*nO, sizeof(float), cc_space_v_ovvo, lda, d_cc_space_v_ovvo, lda);
+      free(cc_space_v_ovvo);
+
+      float* d_cc_space_v_ovov = NULL;
+      lda = nO*nV;
+      cudaStat = cudaMalloc((void **)&d_cc_space_v_ovov, nO*nV*nV*nO * sizeof(float));
+      assert (cudaStat == cudaSuccess);
+      float* cc_space_v_ovov = malloc((size_t) nO*nV*nV*nO * sizeof(float));
+      assert (cc_space_v_ovov != NULL);
+      for (size_t i=0 ; i<(size_t)  nO*nV*nV*nO ; ++i) {
+        cc_space_v_ovov[i] = cc_space_v_ovov_[i];
+      }
+      cublasSetMatrix(lda, nV*nO, sizeof(float), cc_space_v_ovov, lda, d_cc_space_v_ovov, lda);
+      free(cc_space_v_ovov);
+
+      float* d_cc_space_v_ovoo = NULL;
+      lda = nO*nV;
+      cudaStat = cudaMalloc((void **)&d_cc_space_v_ovoo, nO*nV*nO*nO * sizeof(float));
+      assert (cudaStat == cudaSuccess);
+      float* cc_space_v_ovoo = malloc((size_t) nO*nV*nO*nO * sizeof(float));
+      assert (cc_space_v_ovoo != NULL);
+      for (size_t i=0 ; i<(size_t)  nO*nV*nO*nO ; ++i) {
+        cc_space_v_ovoo[i] = cc_space_v_ovoo_[i];
+      }
+      cublasSetMatrix(lda, nO*nO, sizeof(float), cc_space_v_ovoo, lda, d_cc_space_v_ovoo, lda);
+      free(cc_space_v_ovoo);
+
+      float* d_cc_space_f_oo = NULL;
+      cudaStat = cudaMalloc((void**)&d_cc_space_f_oo, nO*nO*sizeof(float));
+      assert (cudaStat == cudaSuccess);
+      float* cc_space_f_oo = malloc((size_t) nO*nO*sizeof(float));
+      assert (cc_space_f_oo != NULL);
+      for (size_t i=0 ; i<(size_t) nO*nO; ++i) {
+        cc_space_f_oo[i] = cc_space_f_oo_[i];
+      }
+      cublasSetMatrix(nO, nO, sizeof(float), cc_space_f_oo, nO, d_cc_space_f_oo, nO);
+      free(cc_space_f_oo);
+
+      float* d_cc_space_f_vo = NULL;
+
+      cudaStat = cudaMalloc((void**)&d_cc_space_f_vo, nV*nO*sizeof(float));
+      assert (cudaStat == cudaSuccess);
+      float* cc_space_f_vo = malloc((size_t) nV*nO*sizeof(float));
+      assert (cc_space_f_vo != NULL);
+      for (size_t i=0 ; i<(size_t) nV*nO; ++i) {
+        cc_space_f_vo[i] = cc_space_f_vo_[i];
+      }
+      cublasSetMatrix(nV, nO, sizeof(float), cc_space_f_vo, nV, d_cc_space_f_vo, nV);
+      free(cc_space_f_vo);
+
+      float* d_cc_space_f_ov = NULL;
+
+      cudaStat = cudaMalloc((void**)&d_cc_space_f_ov, nV*nO*sizeof(float));
+      assert (cudaStat == cudaSuccess);
+      float* cc_space_f_ov = malloc((size_t) nV*nO*sizeof(float));
+      assert (cc_space_f_ov != NULL);
+      for (size_t i=0 ; i<(size_t) nV*nO; ++i) {
+        cc_space_f_ov[i] = cc_space_f_ov_[i];
+      }
+      cublasSetMatrix(nO, nV, sizeof(float), cc_space_f_ov, nO, d_cc_space_f_ov, nO);
+      free(cc_space_f_ov);
+
+      float* d_cc_space_f_vv = NULL;
+
+      cudaStat = cudaMalloc((void**)&d_cc_space_f_vv, nV*nV*sizeof(float));
+      assert (cudaStat == cudaSuccess);
+      float* cc_space_f_vv = malloc((size_t) nV*nV*sizeof(float));
+      assert (cc_space_f_vv != NULL);
+      for (size_t i=0 ; i<(size_t) nV*nV; ++i) {
+        cc_space_f_vv[i] = cc_space_f_vv_[i];
+      }
+      cublasSetMatrix(nV, nV, sizeof(float), cc_space_f_vv, nV, d_cc_space_f_vv, nV);
+      free(cc_space_f_vv);
+
+      float* d_tau = NULL;
+      lda = nO * nO;
+      cudaStat = cudaMalloc((void **)&d_tau, lda * nV * nV * sizeof(float));
+      assert (cudaStat == cudaSuccess);
+
+      float* d_tau_x = NULL;
+      lda = nO * nO;
+      cudaStat = cudaMalloc((void **)&d_tau_x, lda * nV * nV * sizeof(float));
+      assert (cudaStat == cudaSuccess);
+
+      float* d_t1 = NULL;
+      cudaStat = cudaMalloc((void **)&d_t1, nO * nV * sizeof(float));
+      assert (cudaStat == cudaSuccess);
+
+      float* d_t2 = NULL;
+      cudaStat = cudaMalloc((void **)&d_t2, nO*nO*nV*nV * sizeof(float));
+      assert (cudaStat == cudaSuccess);
+
+      float* d_H_oo = NULL;
+      cudaStat = cudaMalloc((void **)&d_H_oo, nO * nO * sizeof(float));
+      assert (cudaStat == cudaSuccess);
+
+      float* d_H_vo = NULL;
+      cudaStat = cudaMalloc((void **)&d_H_vo, nV * nO * sizeof(float));
+      assert (cudaStat == cudaSuccess);
+
+      float* d_H_vv = NULL;
+      cudaStat = cudaMalloc((void **)&d_H_vv, nV * nV * sizeof(float));
+      assert (cudaStat == cudaSuccess);
+
+      data[igpu].cc_space_v_oo_chol = d_cc_space_v_oo_chol;
+      data[igpu].cc_space_v_ov_chol = d_cc_space_v_ov_chol;
+      data[igpu].cc_space_v_vo_chol = d_cc_space_v_vo_chol;
+      data[igpu].cc_space_v_vv_chol = d_cc_space_v_vv_chol;
+      data[igpu].cc_space_v_oooo = d_cc_space_v_oooo;
+      data[igpu].cc_space_v_vooo = d_cc_space_v_vooo;
+      data[igpu].cc_space_v_voov = d_cc_space_v_voov;
+      data[igpu].cc_space_v_oovv = d_cc_space_v_oovv;
+      data[igpu].cc_space_v_vvoo = d_cc_space_v_vvoo;
+      data[igpu].cc_space_v_oovo = d_cc_space_v_oovo;
+      data[igpu].cc_space_v_ovvo = d_cc_space_v_ovvo;
+      data[igpu].cc_space_v_ovov = d_cc_space_v_ovov;
+      data[igpu].cc_space_v_ovoo = d_cc_space_v_ovoo;
+      data[igpu].cc_space_f_oo   = d_cc_space_f_oo;
+      data[igpu].cc_space_f_ov   = d_cc_space_f_ov;
+      data[igpu].cc_space_f_vo   = d_cc_space_f_vo;
+      data[igpu].cc_space_f_vv   = d_cc_space_f_vv;
+      data[igpu].tau   = d_tau;
+      data[igpu].tau_x = d_tau_x;
+      data[igpu].t1    = d_t1;
+      data[igpu].t2    = d_t2;
+      data[igpu].H_oo  = d_H_oo;
+      data[igpu].H_vo  = d_H_vo;
+      data[igpu].H_vv  = d_H_vv;
+
+      data[igpu].nO = nO;
+      data[igpu].nV = nV;
+      data[igpu].cholesky_mo_num = cholesky_mo_num;
+
+    }
+    return data;
+}
+
+
+void gpu_deinit_sp(gpu_data_sp* data)
+{
+    int ngpus = 1;
+    if (MULTIGPU == 1) cudaGetDeviceCount(&ngpus);
+
+    #pragma omp parallel num_threads(ngpus)
+    {
+      size_t lda;
+      int igpu = omp_get_thread_num();
+      cudaSetDevice(igpu);
+
+      free(data[igpu].cc_space_v_oo_chol);
+      free(data[igpu].cc_space_v_ov_chol);
+      free(data[igpu].cc_space_v_vo_chol);
+      free(data[igpu].cc_space_v_vv_chol);
+      free(data[igpu].cc_space_v_oooo);
+      free(data[igpu].cc_space_v_vooo);
+      free(data[igpu].cc_space_v_voov);
+      free(data[igpu].cc_space_v_oovv);
+      free(data[igpu].cc_space_v_vvoo);
+      free(data[igpu].cc_space_v_oovo);
+      free(data[igpu].cc_space_v_ovvo);
+      free(data[igpu].cc_space_v_ovov);
+      free(data[igpu].cc_space_v_ovoo);
+      free(data[igpu].cc_space_f_oo);
+      free(data[igpu].cc_space_f_ov);
+      free(data[igpu].cc_space_f_vo);
+      free(data[igpu].cc_space_f_vv);
+      free(data[igpu].tau);
+      free(data[igpu].tau_x);
+      free(data[igpu].t1);
+      free(data[igpu].t2);
+      free(data[igpu].H_oo);
+      free(data[igpu].H_vo);
+      free(data[igpu].H_vv);
+    }
+}
+

devel/ccsd_gpu/gpu_module.f90

@@ -30,6 +30,32 @@ module gpu_module
         real(c_double), intent(in)  :: cc_space_f_vv(nV,nV)
     end function
 
+    type(c_ptr) function gpu_init_sp(nO, nV, cholesky_mo_num, &
+      cc_space_v_oo_chol, cc_space_v_ov_chol, cc_space_v_vo_chol, cc_space_v_vv_chol, &
+      cc_space_v_oooo, cc_space_v_vooo, cc_space_v_voov, cc_space_v_oovv, cc_space_v_vvoo, &
+      cc_space_v_oovo, cc_space_v_ovvo, cc_space_v_ovov, cc_space_v_ovoo, &
+      cc_space_f_oo, cc_space_f_ov, cc_space_f_vo, cc_space_f_vv) bind(C)
+        import c_int, c_double, c_ptr
+        integer(c_int), intent(in), value :: nO, nV, cholesky_mo_num
+        real(c_double), intent(in)  :: cc_space_v_oo_chol(cholesky_mo_num,nO,nO)
+        real(c_double), intent(in)  :: cc_space_v_ov_chol(cholesky_mo_num,nO,nV)
+        real(c_double), intent(in)  :: cc_space_v_vo_chol(cholesky_mo_num,nV,nO)
+        real(c_double), intent(in)  :: cc_space_v_vv_chol(cholesky_mo_num,nV,nV)
+        real(c_double), intent(in)  :: cc_space_v_oooo(nO,nO,nO,nO)
+        real(c_double), intent(in)  :: cc_space_v_vooo(nV,nO,nO,nO)
+        real(c_double), intent(in)  :: cc_space_v_voov(nV,nO,nO,nV)
+        real(c_double), intent(in)  :: cc_space_v_oovv(nO,nO,nV,nV)
+        real(c_double), intent(in)  :: cc_space_v_vvoo(nV,nV,nO,nO)
+        real(c_double), intent(in)  :: cc_space_v_oovo(nO,nO,nV,nO)
+        real(c_double), intent(in)  :: cc_space_v_ovvo(nO,nV,nV,nO)
+        real(c_double), intent(in)  :: cc_space_v_ovov(nO,nV,nO,nV)
+        real(c_double), intent(in)  :: cc_space_v_ovoo(nO,nV,nO,nO)
+        real(c_double), intent(in)  :: cc_space_f_oo(nO,nO)
+        real(c_double), intent(in)  :: cc_space_f_ov(nO,nV)
+        real(c_double), intent(in)  :: cc_space_f_vo(nV,nO)
+        real(c_double), intent(in)  :: cc_space_f_vv(nV,nV)
+    end function
+
     subroutine gpu_upload(gpu_data, nO, nV, t1, t2) bind(C)
         import c_int, c_double, c_ptr
         type(c_ptr), value    :: gpu_data
@@ -38,21 +64,29 @@ module gpu_module
         real(c_double), intent(in) :: t2(nO,nO,nV,nV)
     end subroutine
 
+    subroutine gpu_upload_sp(gpu_data, nO, nV, t1, t2) bind(C)
+        import c_int, c_double, c_ptr
+        type(c_ptr), value    :: gpu_data
+        integer(c_int), intent(in), value  :: nO, nV
+        real(c_double), intent(in) :: t1(nO,nV)
+        real(c_double), intent(in) :: t2(nO,nO,nV,nV)
+    end subroutine
+
 
     subroutine compute_H_oo_chol_gpu(gpu_data, igpu) bind(C)
-        import c_int, c_double, c_ptr
+        import c_int, c_ptr
         type(c_ptr), value    :: gpu_data
         integer(c_int), intent(in), value  :: igpu
     end subroutine
 
     subroutine compute_H_vo_chol_gpu(gpu_data, igpu) bind(C)
-        import c_int, c_double, c_ptr
+        import c_int, c_ptr
         type(c_ptr), value    :: gpu_data
         integer(c_int), intent(in), value  :: igpu
     end subroutine
 
     subroutine compute_H_vv_chol_gpu(gpu_data, igpu) bind(C)
-        import c_int, c_double, c_ptr
+        import c_int, c_ptr
         type(c_ptr), value    :: gpu_data
         integer(c_int), intent(in), value  :: igpu
     end subroutine
@@ -81,6 +115,47 @@ module gpu_module
     end function
 
 
+    subroutine compute_H_oo_chol_gpu_sp(gpu_data, igpu) bind(C)
+        import c_int, c_ptr
+        type(c_ptr), value    :: gpu_data
+        integer(c_int), intent(in), value  :: igpu
+    end subroutine
+
+    subroutine compute_H_vo_chol_gpu_sp(gpu_data, igpu) bind(C)
+        import c_int, c_ptr
+        type(c_ptr), value    :: gpu_data
+        integer(c_int), intent(in), value  :: igpu
+    end subroutine
+
+    subroutine compute_H_vv_chol_gpu_sp(gpu_data, igpu) bind(C)
+        import c_int, c_ptr
+        type(c_ptr), value    :: gpu_data
+        integer(c_int), intent(in), value  :: igpu
+    end subroutine
+
+    subroutine compute_r1_space_chol_gpu_sp(gpu_data, nO, nV, t1, r1, max_r1) bind(C)
+        import c_int, c_double, c_ptr
+        type(c_ptr), value    :: gpu_data
+        integer(c_int), intent(in), value  :: nO, nV
+        real(c_double), intent(in)  :: t1(nO,nV)
+        real(c_double), intent(out) :: r1(nO,nO,nV,nV)
+        real(c_double), intent(out) :: max_r1
+    end subroutine
+
+    subroutine compute_r2_space_chol_gpu_sp(gpu_data, nO, nV, t1, r2, max_r2) bind(C)
+        import c_int, c_double, c_ptr
+        type(c_ptr), value    :: gpu_data
+        integer(c_int), intent(in), value  :: nO, nV
+        real(c_double), intent(in)  :: t1(nO,nV)
+        real(c_double), intent(out) :: r2(nO,nO,nV,nV)
+        real(c_double), intent(out) :: max_r2
+    end subroutine
+
+    double precision function ccsd_energy_space_gpu_sp(gpu_data) bind(C)
+        import c_ptr
+        type(c_ptr), value    :: gpu_data
+    end function
+
     subroutine gpu_dgemm(transa, transb, m, n, k, alpha, A, lda, B, ldb, beta, C, ldc) bind(C)
       import c_int, c_double, c_char
       character(c_char), value :: transa, transb