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g_vir on GPU
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@ -456,71 +456,29 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
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! internal
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integer :: u,v,i,j,beta,gam,a,b
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double precision :: max_r2_local
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double precision, allocatable :: Y_oovv(:,:,:,:)
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integer :: block_size, iblock, k
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block_size = 16
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call set_multiple_levels_omp(.False.)
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call compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num,t1,tau, &
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cc_space_v_vo_chol, cc_space_v_vv_chol, &
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call compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num,t1,t2,tau, &
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cc_space_v_ov_chol, cc_space_v_vo_chol, cc_space_v_vv_chol, &
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cc_space_v_oooo, cc_space_v_vooo, cc_space_v_oovv, cc_space_v_vvoo, &
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r2)
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cc_space_f_vo, H_vv, r2)
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double precision, allocatable :: X_oovv(:,:,:,:)
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allocate(X_oovv(nO,nO,nV,nV))
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!$omp parallel &
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!$omp shared(nO,nV,t2,X_oovv) &
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!$omp private(u,v,gam,a) &
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!$omp default(none)
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!$omp do
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do a = 1, nV
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do gam = 1, nV
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do v = 1, nO
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do u = 1, nO
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X_oovv(u,v,gam,a) = t2(u,v,gam,a)
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enddo
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enddo
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enddo
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enddo
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!$omp end do
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!$omp end parallel
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! call compute_g_vir_chol_gpu(nO,nV,cholesky_mo_num,t1,t2,t2, &
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! cc_space_v_ov_chol, cc_space_v_vo_chol, cc_space_v_vv_chol, &
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! cc_space_v_oooo, cc_space_v_vooo, cc_space_v_oovv, cc_space_v_vvoo, &
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! cc_space_f_vo, H_vv, r2)
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double precision, allocatable :: g_vir(:,:)
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allocate(g_vir(nV,nV))
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call compute_g_vir_chol(nO,nV,t1,t2,H_vv,g_vir)
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double precision, allocatable :: Y_oovv(:,:,:,:)
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allocate(Y_oovv(nO,nO,nV,nV))
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call dgemm('N','N',nO*nO*nV,nV,nV, &
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1d0, X_oovv, size(X_oovv,1) * size(X_oovv,2) * size(X_oovv,3), &
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g_vir, size(g_vir,1), &
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0d0, Y_oovv, size(Y_oovv,1) * size(Y_oovv,2) * size(Y_oovv,3))
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deallocate(g_vir)
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deallocate(X_oovv)
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!$omp parallel &
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!$omp shared(nO,nV,r2,Y_oovv) &
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!$omp private(u,v,gam,beta) &
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!$omp default(none)
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!$omp do
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do gam = 1, nV
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do beta = 1, nV
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do v = 1, nO
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do u = 1, nO
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r2(u,v,beta,gam) = r2(u,v,beta,gam) + Y_oovv(u,v,beta,gam) + Y_oovv(v,u,gam,beta)
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enddo
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enddo
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enddo
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enddo
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!$omp end do
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!$omp end parallel
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deallocate(Y_oovv)
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!---
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double precision, allocatable :: g_occ(:,:)
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allocate(g_occ(nO,nO))
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call compute_g_occ_chol(nO,nV,t1,t2,H_oo,g_occ)
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double precision, allocatable :: X_oovv(:,:,:,:)
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allocate(X_oovv(nO,nO,nV,nV))
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call dgemm('N','N',nO,nO*nV*nV,nO, &
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1d0, g_occ , size(g_occ,1), &
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@ -982,7 +940,7 @@ end
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! g_vir
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subroutine compute_g_vir_chol(nO,nV,t1,t2,H_vv,g_vir)
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use gpu_module
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implicit none
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integer, intent(in) :: nO,nV
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@ -992,44 +950,44 @@ subroutine compute_g_vir_chol(nO,nV,t1,t2,H_vv,g_vir)
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integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u,v, beta, gam
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call dgemm('N','N',nV,nV,nO, &
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-1d0, cc_space_f_vo , size(cc_space_f_vo,1), &
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t1 , size(t1,1), &
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0d0, g_vir, size(g_vir,1))
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! do beta = 1, nV
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! do a = 1, nV
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! g_vir(a,beta) = H_vv(a,beta)
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! enddo
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! enddo
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! call dgemm('N','N',nV,nV,nO, &
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! -1d0, cc_space_f_vo , size(cc_space_f_vo,1), &
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! t1 , size(t1,1), &
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! 1d0, g_vir, size(g_vir,1))
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double precision, allocatable :: tmp_k(:), tmp_vo(:,:,:), tmp_vo2(:,:,:)
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allocate(tmp_k(cholesky_mo_num))
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call dgemm('N','N', cholesky_mo_num, 1, nO*nV, 1.d0, &
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cc_space_v_ov_chol, cholesky_mo_num, t1, nO*nV, 0.d0, tmp_k, cholesky_mo_num)
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! allocate(tmp_k(cholesky_mo_num))
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! call dgemm('N','N', cholesky_mo_num, 1, nO*nV, 1.d0, &
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! cc_space_v_ov_chol, cholesky_mo_num, t1, nO*nV, 0.d0, tmp_k, cholesky_mo_num)
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!
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! call dgemm('T','N', nV*nV, 1, cholesky_mo_num, 2.d0, &
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! cc_space_v_vv_chol, cholesky_mo_num, tmp_k, cholesky_mo_num, 1.d0, &
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! g_vir, nV*nV)
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! deallocate(tmp_k)
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call dgemm('T','N', nV*nV, 1, cholesky_mo_num, 2.d0, &
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cc_space_v_vv_chol, cholesky_mo_num, tmp_k, cholesky_mo_num, 1.d0, &
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g_vir, nV*nV)
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deallocate(tmp_k)
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allocate(tmp_vo(cholesky_mo_num,nV,nO))
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call dgemm('N','T',cholesky_mo_num*nV, nO, nV, 1.d0, &
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cc_space_v_vv_chol, cholesky_mo_num*nV, t1, nO, 0.d0, tmp_vo, cholesky_mo_num*nV)
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allocate(tmp_vo2(cholesky_mo_num,nO,nV))
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do beta=1,nV
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do i=1,nO
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do k=1,cholesky_mo_num
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tmp_vo2(k,i,beta) = -tmp_vo(k,beta,i)
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enddo
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enddo
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enddo
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deallocate(tmp_vo)
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do beta = 1, nV
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do a = 1, nV
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g_vir(a,beta) = g_vir(a,beta) + H_vv(a,beta)
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enddo
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enddo
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call dgemm('T','N', nV, nV, nO*cholesky_mo_num, 1.d0, &
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cc_space_v_ov_chol, cholesky_mo_num*nO, &
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tmp_vo2, cholesky_mo_num*nO, 1.d0, g_vir, nV)
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! allocate(tmp_vo(cholesky_mo_num,nV,nO))
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! call dgemm('N','T',cholesky_mo_num*nV, nO, nV, 1.d0, &
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! cc_space_v_vv_chol, cholesky_mo_num*nV, t1, nO, 0.d0, tmp_vo, cholesky_mo_num*nV)
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!
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! allocate(tmp_vo2(cholesky_mo_num,nO,nV))
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! do beta=1,nV
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! do i=1,nO
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! do k=1,cholesky_mo_num
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! tmp_vo2(k,i,beta) = -tmp_vo(k,beta,i)
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! enddo
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! enddo
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! enddo
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! deallocate(tmp_vo)
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!
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! call dgemm('T','N', nV, nV, nO*cholesky_mo_num, 1.d0, &
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! cc_space_v_ov_chol, cholesky_mo_num*nO, &
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! tmp_vo2, cholesky_mo_num*nO, 1.d0, g_vir, nV)
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end
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@ -61,25 +61,22 @@ void gpu_dgemm(char transa, char transb, int m, int n, int k, double alpha,
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void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo_num,
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double* t1,
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double* t2,
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double* tau,
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double* cc_space_v_ov_chol,
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double* cc_space_v_vo_chol,
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double* cc_space_v_vv_chol,
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double* cc_space_v_oooo,
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double* cc_space_v_vooo,
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double* cc_space_v_oovv,
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double* cc_space_v_vvoo,
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double* cc_space_f_vo,
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double* H_vv,
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double* r2)
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{
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double* d_tau;
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double* d_r2;
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double* d_cc_space_v_vv_chol;
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double* d_cc_space_v_vo_chol;
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double* d_t1;
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double* d_tmp_cc;
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int ngpus;
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cudaGetDeviceCount(&ngpus);
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#pragma omp parallel num_threads(ngpus)
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{
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int m,n,k, lda, ldb, ldc;
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@ -100,7 +97,9 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
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double* d_r2;
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double* d_cc_space_v_vv_chol;
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double* d_cc_space_v_vo_chol;
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double* d_cc_space_v_ov_chol;
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double* d_t1;
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double* d_t2;
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double* d_tmp_cc;
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lda = nO * nO;
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@ -116,6 +115,10 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
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cudaMalloc((void **)&d_cc_space_v_vv_chol, lda * nV * sizeof(double));
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cublasSetMatrix(cholesky_mo_num*nV, nV, sizeof(double), cc_space_v_vv_chol, lda, d_cc_space_v_vv_chol, lda);
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lda = cholesky_mo_num * nO;
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cudaMalloc((void **)&d_cc_space_v_ov_chol, lda * nV * sizeof(double));
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cublasSetMatrix(cholesky_mo_num*nO, nV, sizeof(double), cc_space_v_ov_chol, lda, d_cc_space_v_ov_chol, lda);
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lda = cholesky_mo_num * nV;
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cudaMalloc((void **)&d_cc_space_v_vo_chol, lda * nO * sizeof(double));
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cublasSetMatrix(cholesky_mo_num*nV, nO, sizeof(double), cc_space_v_vo_chol, lda, d_cc_space_v_vo_chol, lda);
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@ -124,6 +127,10 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
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cudaMalloc((void **)&d_t1, nO * nV * sizeof(double));
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cublasSetMatrix(nO, nV, sizeof(double), t1, lda, d_t1, lda);
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lda = nO*nO;
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cudaMalloc((void **)&d_t2, nO*nO*nV*nV * sizeof(double));
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cublasSetMatrix(nO*nO, nV*nV, sizeof(double), t2, lda, d_t2, lda);
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#pragma omp sections
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{
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@ -192,9 +199,110 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
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C = d_r2; ldc = nO*nO;
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cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
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cudaFree(d_A1);
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}
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// g_vir
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#pragma omp section
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{
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double* d_g_vir;
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cudaMalloc((void**)&d_g_vir, nV*nV*sizeof(double));
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cublasSetMatrix(nV, nV, sizeof(double), H_vv, nV, d_g_vir, nV);
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double* d_cc_space_f_vo;
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cudaMalloc((void**)&d_cc_space_f_vo, nV*nO*sizeof(double));
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cublasSetMatrix(nV, nO, sizeof(double), cc_space_f_vo, nV, d_cc_space_f_vo, nV);
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alpha = -1.0;
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beta = 1.0;
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m=nV ; n=nV; k=nO;
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A = d_cc_space_f_vo ; lda = nV;
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B = d_t1 ; ldb = nO;
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C = d_g_vir; ldc = nV;
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cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
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cudaFree(d_cc_space_f_vo);
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double* d_tmp_k;
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cudaMalloc((void**)&d_tmp_k, cholesky_mo_num*sizeof(double));
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alpha = 1.0;
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beta = 0.0;
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m=cholesky_mo_num ; n=1; k=nO*nV;
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A = d_cc_space_v_ov_chol; lda = cholesky_mo_num;
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B = d_t1 ; ldb = nO*nV;
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C = d_tmp_k; ldc = cholesky_mo_num;
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cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
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alpha = 2.0;
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beta = 1.0;
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m=nV*nV; n=1; k=cholesky_mo_num;
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A = d_cc_space_v_vv_chol; lda = cholesky_mo_num;
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B = d_tmp_k ; ldb = cholesky_mo_num;
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C = d_g_vir; ldc = nV*nV;
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cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
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cudaFree(d_tmp_k);
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double* d_tmp_vo;
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cudaMalloc((void**)&d_tmp_vo, cholesky_mo_num*nV*nO*sizeof(double));
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alpha = 1.0;
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beta = 0.0;
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m=cholesky_mo_num*nV ; n=nO; k=nV;
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A = d_cc_space_v_vv_chol; lda = cholesky_mo_num*nV;
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B = d_t1 ; ldb = nO;
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C = d_tmp_vo; ldc = cholesky_mo_num*nV;
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cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_T, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
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double* d_tmp_vo2;
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cudaMalloc((void**)&d_tmp_vo2, cholesky_mo_num*nV*nO*sizeof(double));
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for (int i=0 ; i<nO ; ++i) {
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alpha = -1.0;
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beta = 0.0;
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A = &(d_tmp_vo[cholesky_mo_num*nV*i]); lda = cholesky_mo_num;
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B = &(d_tmp_vo[cholesky_mo_num*nV*i]); ldb = cholesky_mo_num;
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C = &(d_tmp_vo2[cholesky_mo_num*i]); ldc = cholesky_mo_num*nO;
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cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, cholesky_mo_num, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
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}
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cudaFree(d_tmp_vo);
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alpha = 1.0;
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beta = 1.0;
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m=nV ; n=nV; k=nO*cholesky_mo_num;
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A = d_cc_space_v_ov_chol; lda = cholesky_mo_num*nO;
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B = d_tmp_vo2 ; ldb = cholesky_mo_num*nO;
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C = d_g_vir; ldc = nV;
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cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
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cudaFree(d_tmp_vo2);
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double* d_Y_oovv;
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cudaMalloc((void**)&d_Y_oovv, nO*nO*nV*nV*sizeof(double));
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alpha = 1.0;
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beta = 0.0;
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m=nO*nO*nV ; n=nV; k=nV;
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A = d_t2; lda = nO*nO*nV;
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B = d_g_vir; ldb = nV;
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C = d_Y_oovv; ldc = nO*nO*nV;
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cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
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cudaFree(d_g_vir);
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alpha = 1.0;
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beta = 1.0;
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A = d_r2; lda = nO*nO;
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B = d_Y_oovv; ldb = nO*nO;
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C = d_r2; ldc = nO*nO;
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cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO*nO, nV*nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
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for (int j=0 ; j<nV ; ++j) {
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for (int i=0 ; i<nV ; ++i) {
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alpha = 1.0;
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beta = 1.0;
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A = &(d_r2[nO*nO*(i+nV*j)]); lda = nO;
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B = &(d_Y_oovv[nO*nO*(j+nV*i)]); ldb = nO;
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C = &(d_r2[nO*nO*(i+nV*j)]); ldc = nO;
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cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
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}
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}
|
||||
cudaFree(d_Y_oovv);
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
|
||||
lda = cholesky_mo_num * nV;
|
||||
@ -299,5 +407,165 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
|
||||
|
||||
|
||||
|
||||
void compute_g_vir_chol_gpu(const int nO, const int nV, const int cholesky_mo_num,
|
||||
double* t1,
|
||||
double* t2,
|
||||
double* tau,
|
||||
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_oovv,
|
||||
double* cc_space_v_vvoo,
|
||||
double* cc_space_f_vo,
|
||||
double* H_vv,
|
||||
double* r2)
|
||||
{
|
||||
int m,n,k, lda, ldb, ldc;
|
||||
double alpha, beta;
|
||||
double* A;
|
||||
double* B;
|
||||
double* C;
|
||||
|
||||
int ithread = omp_get_thread_num();
|
||||
int igpu = ithread ;
|
||||
|
||||
cudaSetDevice(igpu);
|
||||
cublasHandle_t handle;
|
||||
|
||||
cublasCreate(&handle);
|
||||
|
||||
double* d_tau;
|
||||
double* d_r2;
|
||||
double* d_cc_space_v_vv_chol;
|
||||
double* d_cc_space_v_vo_chol;
|
||||
double* d_cc_space_v_ov_chol;
|
||||
double* d_t1;
|
||||
double* d_t2;
|
||||
double* d_tmp_cc;
|
||||
|
||||
|
||||
|
||||
lda = nO * nO;
|
||||
cudaMalloc((void **)&d_r2, lda * nV * nV * sizeof(double));
|
||||
cublasSetMatrix(nO*nO, nV*nV, sizeof(double), r2, lda, d_r2, 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);
|
||||
lda = nO;
|
||||
cudaMalloc((void **)&d_t1, nO * nV * sizeof(double));
|
||||
cublasSetMatrix(nO, nV, sizeof(double), t1, lda, d_t1, lda);
|
||||
lda = cholesky_mo_num * nV;
|
||||
cudaMalloc((void **)&d_cc_space_v_vv_chol, lda * nV * sizeof(double));
|
||||
cublasSetMatrix(cholesky_mo_num*nV, nV, sizeof(double), cc_space_v_vv_chol, lda, d_cc_space_v_vv_chol, lda);
|
||||
|
||||
lda = cholesky_mo_num * nO;
|
||||
cudaMalloc((void **)&d_cc_space_v_ov_chol, lda * nV * sizeof(double));
|
||||
cublasSetMatrix(cholesky_mo_num*nO, nV, sizeof(double), cc_space_v_ov_chol, lda, d_cc_space_v_ov_chol, lda);
|
||||
|
||||
// ---
|
||||
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);
|
||||
|
||||
double* d_cc_space_f_vo;
|
||||
cudaMalloc((void**)&d_cc_space_f_vo, nV*nO*sizeof(double));
|
||||
cublasSetMatrix(nV, nO, sizeof(double), cc_space_f_vo, nV, d_cc_space_f_vo, 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);
|
||||
cudaFree(d_cc_space_f_vo);
|
||||
|
||||
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) {
|
||||
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);
|
||||
}
|
||||
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 j=0 ; j<nV ; ++j) {
|
||||
for (int i=0 ; i<nV ; ++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);
|
||||
|
||||
}
|
||||
}
|
||||
cudaFree(d_Y_oovv);
|
||||
|
||||
cublasGetMatrix(nO*nO, nV*nV, sizeof(double), d_r2, nO*nO, r2, nO*nO);
|
||||
}
|
||||
|
||||
|
||||
|
||||
@ -4,23 +4,49 @@ module gpu_module
|
||||
implicit none
|
||||
|
||||
interface
|
||||
subroutine compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num, t1,tau,&
|
||||
cc_space_v_vo_chol,cc_space_v_vv_chol, &
|
||||
subroutine compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num, t1, t2, tau,&
|
||||
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_oovv, cc_space_v_vvoo, &
|
||||
r2) bind(C)
|
||||
cc_space_f_vo, H_vv, r2) bind(C)
|
||||
import c_int, c_double
|
||||
integer(c_int), value :: nO, nV, cholesky_mo_num
|
||||
real(c_double), intent(in) :: t1(nO,nV)
|
||||
real(c_double), intent(in) :: t2(nO,nO,nV,nV)
|
||||
real(c_double), intent(in) :: tau(nO,nO,nV,nV)
|
||||
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_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_f_vo(nV,nO)
|
||||
real(c_double), intent(in) :: H_vv(nV,nV)
|
||||
real(c_double), intent(out) :: r2(nO,nO,nV,nV)
|
||||
end subroutine
|
||||
|
||||
subroutine compute_g_vir_chol_gpu(nO,nV,cholesky_mo_num, t1, t2, tau,&
|
||||
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_oovv, cc_space_v_vvoo, &
|
||||
cc_space_f_vo, H_vv, r2) bind(C)
|
||||
import c_int, c_double
|
||||
integer(c_int), value :: nO, nV, cholesky_mo_num
|
||||
real(c_double), intent(in) :: t1(nO,nV)
|
||||
real(c_double), intent(in) :: t2(nO,nO,nV,nV)
|
||||
real(c_double), intent(in) :: tau(nO,nO,nV,nV)
|
||||
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_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_f_vo(nV,nO)
|
||||
real(c_double), intent(in) :: H_vv(nV,nV)
|
||||
real(c_double), intent(out) :: r2(nO,nO,nV,nV)
|
||||
end subroutine
|
||||
|
||||
|
||||
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
|
||||
|
||||
Loading…
Reference in New Issue
Block a user