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ecd9531ee6
| Author | SHA1 | Date |
|---|---|---|
 Anthony Scemama
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ecd9531ee6 | |
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Anthony Scemama
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2ea84d4ffc | |
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Anthony Scemama
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d3c87d8181 | |
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Anthony Scemama
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a541abd04a | |
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Anthony Scemama
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30e2e086a0 | |
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Anthony Scemama
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803a59b586 | |
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Anthony Scemama
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eec4af61e2 | |
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Anthony Scemama
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2763954c19 |
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@ -120,19 +120,20 @@ subroutine run_ccsd_space_orb
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gpu_data = gpu_init(nO, nV, cholesky_mo_num, &
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cc_space_v_oo_chol, 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_v_oovo, cc_space_v_ovvo, cc_space_v_ovoo, cc_space_f_vo)
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cc_space_v_oovo, cc_space_v_ovvo, cc_space_v_ovov, cc_space_v_ovoo, &
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cc_space_f_oo, cc_space_f_vo, cc_space_f_vv)
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do while (not_converged)
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! Residue
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if (do_ao_cholesky) then
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! if (.False.) then
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call compute_H_oo_chol(nO,nV,tau_x,H_oo)
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call compute_H_vv_chol(nO,nV,tau_x,H_vv)
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call compute_H_vo_chol(nO,nV,t1,H_vo)
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call gpu_upload(gpu_data, nO, nV, t1, t2, tau, tau_x, H_vv);
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call compute_H_oo_chol_gpu(gpu_data,nO,nV,0,H_oo)
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call compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1)
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call compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2,gpu_data)
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call compute_r2_space_chol_gpu(gpu_data, nO, nV, t1, r2, max_r2)
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else
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call compute_H_oo(nO,nV,t1,t2,tau,H_oo)
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call compute_H_vv(nO,nV,t1,t2,tau,H_vv)
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@ -439,477 +439,41 @@ subroutine compute_H_vo_chol(nO,nV,t1,H_vo)
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end
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! R2
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subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2,gpu_data)
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use gpu_module
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implicit none
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! in
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integer, intent(in) :: nO, nV
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double precision, intent(in) :: t1(nO,nV), t2(nO,nO,nV,nV), tau(nO,nO,nV,nV)
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double precision, intent(in) :: H_oo(nO,nO), H_vv(nV,nV), H_vo(nV,nO)
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type(c_ptr), intent(in) :: gpu_data
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! out
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double precision, intent(out) :: r2(nO,nO,nV,nV), 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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double precision, allocatable :: g_occ(:,:)
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allocate(g_occ(nO,nO))
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!$omp parallel &
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!$omp shared(nO,nV,g_occ,H_oo, cc_space_v_ovoo,t1) &
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!$omp private(i,j,a,u) &
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!$omp default(none)
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!$omp do
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do i = 1, nO
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do u = 1, nO
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g_occ(u,i) = H_oo(u,i)
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enddo
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enddo
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!$omp end do
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!$omp do
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do i = 1, nO
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do j = 1, nO
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do a = 1, nV
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do u = 1, nO
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g_occ(u,i) = g_occ(u,i) + (2d0 * cc_space_v_ovoo(u,a,i,j) - cc_space_v_ovoo(u,a,j,i)) * t1(j,a)
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enddo
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enddo
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enddo
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enddo
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!$omp end do
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!$omp end parallel
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double precision, allocatable :: J1(:,:,:,:)
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allocate(J1(nO,nV,nV,nO))
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J1 = 0.d0
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call compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num,gpu_data,t1,t2,tau, &
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H_vv, g_occ, J1, r2)
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!---
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double precision, allocatable :: X_oovv(:,:,:,:)
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double precision, allocatable :: X_vovv(:,:,:,:)
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double precision, allocatable :: X_ovvo(:,:,:,:)
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double precision, allocatable :: tcc(:,:,:), tcc2(:,:,:)
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double precision, allocatable :: X_vovo(:,:,:,:), Y_oovo(:,:,:,:)
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call compute_J1_chol(nO,nV,t1,t2,cc_space_v_ovvo,cc_space_v_ovoo, &
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cc_space_v_vvoo,J1)
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double precision, allocatable :: K1(:,:,:,:)
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allocate(K1(nO,nV,nO,nV))
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call compute_K1_chol(nO,nV,t1,t2,cc_space_v_ovoo,cc_space_v_vvoo, &
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cc_space_v_ovov,K1)
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allocate(X_ovvo(nO,nV,nV,nO))
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!$omp parallel &
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!$omp private(u,v,gam,beta,i,a) &
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!$omp default(shared)
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do i = 1, nO
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!$omp do
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do a = 1, nV
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do beta = 1, nV
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do u = 1, nO
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X_ovvo(u,beta,a,i) = (J1(u,a,beta,i) - 0.5d0 * K1(u,a,i,beta))
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enddo
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enddo
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enddo
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!$omp end do nowait
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enddo
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!$omp end parallel
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deallocate(J1)
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double precision, allocatable :: Y_voov(:,:,:,:)
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allocate(Y_voov(nV,nO,nO,nV))
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!$omp parallel &
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!$omp private(u,v,gam,beta,i,a) &
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!$omp default(shared)
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!$omp do
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do gam = 1, nV
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do v = 1, nO
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do i = 1, nO
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do a = 1, nV
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Y_voov(a,i,v,gam) = 2d0 * t2(i,v,a,gam) - t2(i,v,gam,a)
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enddo
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enddo
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enddo
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enddo
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!$omp end do
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!$omp end parallel
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double precision, allocatable :: Z_ovov(:,:,:,:)
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allocate(Z_ovov(nO,nV,nO,nV))
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call dgemm('N','N', nO*nV,nO*nV,nV*nO, &
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1d0, X_ovvo, size(X_ovvo,1) * size(X_ovvo,2), &
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Y_voov, size(Y_voov,1) * size(Y_voov,2), &
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0d0, Z_ovov, size(Z_ovov,1) * size(Z_ovov,2))
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deallocate(X_ovvo,Y_voov)
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!$omp parallel &
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!$omp shared(nO,nV,r2,Z_ovov) &
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!$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) + Z_ovov(u,beta,v,gam) + Z_ovov(v,gam,u,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(Z_ovov)
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double precision, allocatable :: Y_ovov(:,:,:,:), X_ovov(:,:,:,:)
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allocate(X_ovov(nO,nV,nO,nV))
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allocate(Y_ovov(nO,nV,nO,nV))
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!$omp parallel &
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!$omp shared(nO,nV,r2,K1,X_ovov,Y_ovov,t2) &
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!$omp private(u,a,i,beta,gam) &
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!$omp default(none)
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!$omp do
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do beta = 1, nV
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do u = 1, nO
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do a = 1, nV
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do i = 1, nO
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X_ovov(i,a,u,beta) = 0.5d0 * K1(u,a,i,beta)
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enddo
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enddo
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enddo
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enddo
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!$omp end do nowait
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!$omp do
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do gam = 1, nV
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do v = 1, nO
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do a = 1, nV
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do i = 1, nO
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Y_ovov(i,a,v,gam) = t2(i,v,gam,a)
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enddo
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enddo
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enddo
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enddo
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!$omp end do
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!$omp end parallel
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allocate(Z_ovov(nO,nV,nO,nV))
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call dgemm('T','N',nO*nV,nO*nV,nO*nV, &
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1d0, X_ovov, size(X_ovov,1) * size(X_ovov,2), &
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Y_ovov, size(Y_ovov,1) * size(Y_ovov,2), &
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0d0, Z_ovov, size(Y_ovov,1) * size(Y_ovov,2))
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deallocate(X_ovov, Y_ovov)
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!$omp parallel &
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!$omp shared(nO,nV,r2,Z_ovov) &
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!$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) - Z_ovov(u,beta,v,gam) - Z_ovov(v,gam,u,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(Z_ovov)
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allocate(X_ovov(nO,nV,nO,nV),Y_ovov(nO,nV,nO,nV))
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!$omp parallel &
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!$omp shared(nO,nV,K1,X_ovov,Y_ovov,t2) &
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!$omp private(u,v,gam,beta,i,a) &
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!$omp default(none)
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!$omp do
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do a = 1, nV
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do i = 1, nO
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do gam = 1, nV
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do u = 1, nO
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X_ovov(u,gam,i,a) = K1(u,a,i,gam)
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enddo
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enddo
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enddo
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enddo
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!$omp end do nowait
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!$omp do
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do beta = 1, nV
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do v = 1, nO
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do a = 1, nV
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do i = 1, nO
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Y_ovov(i,a,v,beta) = t2(i,v,beta,a)
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enddo
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enddo
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enddo
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enddo
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!$omp end do
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!$omp end parallel
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deallocate(K1)
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allocate(Z_ovov(nO,nV,nO,nV))
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call dgemm('N','N',nO*nV,nO*nV,nO*nV, &
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1d0, X_ovov, size(X_ovov,1) * size(X_ovov,2), &
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Y_ovov, size(Y_ovov,1) * size(Y_ovov,2), &
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0d0, Z_ovov, size(Y_ovov,1) * size(Y_ovov,2))
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deallocate(X_ovov,Y_ovov)
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!$omp parallel &
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!$omp shared(nO,nV,r2,Z_ovov) &
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!$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) - Z_ovov(u,gam,v,beta) - Z_ovov(v,beta,u,gam)
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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(Z_ovov)
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! Change the sign for consistency with the code in spin orbitals
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max_r2 = 0d0
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!$omp parallel &
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!$omp shared(nO,nV,r2,max_r2) &
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!$omp private(i,j,a,b,max_r2_local) &
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!$omp default(none)
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max_r2_local = 0.d0
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!$omp do
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do b = 1, nV
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do a = 1, nV
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do j = 1, nO
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do i = 1, nO
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r2(i,j,a,b) = -r2(i,j,a,b)
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max_r2_local = max(r2(i,j,a,b), max_r2_local)
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enddo
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enddo
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enddo
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enddo
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!$omp end do nowait
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!$omp critical
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max_r2 = max(max_r2, max_r2_local)
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!$omp end critical
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!$omp end parallel
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end
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subroutine compute_J1_chol(nO,nV,t1,t2,v_ovvo,v_ovoo,v_vvoo,J1)
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implicit none
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integer, intent(in) :: nO,nV
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double precision, intent(in) :: t1(nO, nV)
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double precision, intent(in) :: t2(nO, nO, nV, nV)
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double precision, intent(in) :: v_ovvo(nO,nV,nV,nO), v_ovoo(nO,nV,nO,nO)
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double precision, intent(in) :: v_vvoo(nV,nV,nO,nO)
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double precision, intent(inout) :: J1(nO, nV, nV, nO)
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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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double precision, allocatable :: X_ovoo(:,:,:,:), Y_ovov(:,:,:,:)
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allocate(X_ovoo(nO,nV,nO,nO),Y_ovov(nO,nV,nO,nV))
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deallocate(X_ovoo)
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double precision, allocatable :: tmp_cc(:,:,:), J1_tmp(:,:,:,:)
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!TODO: I am here
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!- cc_space_v_vvoo(a,b,i,j) * (0.5d0 * t2(u,j,b,beta) + t1(u,b) * t1(j,beta)) &
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double precision, allocatable :: X_voov(:,:,:,:), Z_ovvo(:,:,:,:)
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allocate(X_voov(nV,nO,nO,nV), Z_ovvo(nO,nV,nV,nO))
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double precision, allocatable :: X_ovvo(:,:,:,:), Y_vovo(:,:,:,:)
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allocate(X_ovvo(nO,nV,nV,nO))
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allocate(Y_vovo(nV,nO,nV,nO))
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!$omp parallel &
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!$omp shared(nO,nV,J1,Z_ovvo,t2,Y_vovo,v_vvoo,X_ovvo) &
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!$omp private(i,beta,a,u,j,b) &
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!$omp default(none)
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!+ 0.5d0 * (2d0 * cc_space_v_vvoo(a,b,i,j) - cc_space_v_vvoo(b,a,i,j)) * t2(u,j,beta,b)
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do j = 1, nO
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!$omp do
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do b = 1, nV
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do i = 1, nO
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do a = 1, nV
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Y_vovo(a,i,b,j) = 0.5d0 * (2d0 * v_vvoo(a,b,i,j) - v_vvoo(b,a,i,j))
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enddo
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enddo
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enddo
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!$omp end do nowait
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enddo
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do j = 1, nO
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!$omp do
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do b = 1, nV
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do beta = 1, nV
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do u = 1, nO
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X_ovvo(u,beta,b,j) = t2(u,j,beta,b)
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enddo
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enddo
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enddo
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!$omp end do nowait
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||||
enddo
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||||
!$omp end parallel
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||||
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call dgemm('N','T',nO*nV,nV*nO,nV*nO, &
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1d0, X_ovvo, size(X_ovvo,1) * size(X_ovvo,2), &
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Y_vovo, size(Y_vovo,1) * size(Y_vovo,2), &
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0d0, Z_ovvo, size(Z_ovvo,1) * size(Z_ovvo,2))
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||||
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!$omp parallel &
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||||
!$omp shared(nO,nV,J1,Z_ovvo) &
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||||
!$omp private(i,beta,a,u) &
|
||||
!$omp default(none)
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do i = 1, nO
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||||
!$omp do
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||||
do beta = 1, nV
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do a = 1, nV
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do u = 1, nO
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J1(u,a,beta,i) = J1(u,a,beta,i) + Z_ovvo(u,beta,a,i)
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enddo
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||||
enddo
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||||
enddo
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||||
!$omp end do nowait
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||||
enddo
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!$omp end parallel
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|
||||
deallocate(X_ovvo,Z_ovvo)
|
||||
|
||||
end
|
||||
|
||||
! K1
|
||||
|
||||
subroutine compute_K1_chol(nO,nV,t1,t2,v_ovoo,v_vvoo,v_ovov,K1)
|
||||
subroutine compute_H_oo_chol2(nO,nV,tau_x,H_oo)
|
||||
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: nO,nV
|
||||
double precision, intent(in) :: t1(nO, nV)
|
||||
double precision, intent(in) :: t2(nO, nO, nV, nV)
|
||||
double precision, intent(in) :: v_vvoo(nV,nV,nO,nO), v_ovov(nO,nV,nO,nV)
|
||||
double precision, intent(in) :: v_ovoo(nO,nV,nO,nO)
|
||||
double precision, intent(out) :: K1(nO, nV, nO, nV)
|
||||
double precision, intent(in) :: tau_x(nO, nO, nV, nV)
|
||||
double precision, intent(out) :: H_oo(nO, nO)
|
||||
|
||||
double precision, allocatable :: X(:,:,:,:), Y(:,:,:,:), Z(:,:,:,:)
|
||||
integer :: a,b,i,j,u,k
|
||||
|
||||
integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u,v, beta, gam
|
||||
double precision, allocatable :: tau_kau(:,:,:), tmp_vov(:,:,:), tmp_ovv(:,:,:)
|
||||
|
||||
allocate(X(nV,nO,nV,nO),Y(nO,nV,nV,nO),Z(nO,nV,nV,nO))
|
||||
|
||||
!$omp parallel &
|
||||
!$omp shared(nO,nV,K1,X,Y,v_vvoo,v_ovov,t1,t2) &
|
||||
!$omp private(i,beta,a,u,j,b) &
|
||||
!$omp default(none)
|
||||
!$omp do
|
||||
do beta = 1, nV
|
||||
do i = 1, nO
|
||||
do a = 1, nV
|
||||
do u = 1, nO
|
||||
K1(u,a,i,beta) = v_ovov(u,a,i,beta)
|
||||
allocate(tau_kau(cholesky_mo_num,nV,nO))
|
||||
allocate(tmp_vov(nV,nO,nV) )
|
||||
allocate(tmp_ovv(nO,nV,nV) )
|
||||
do u = 1, nO
|
||||
call dcopy(nO*nV*nV, tau_x(u,1,1,1), nO, tmp_ovv, 1)
|
||||
print *, u
|
||||
print *, tmp_ovv
|
||||
do b=1,nV
|
||||
do j=1,nO
|
||||
do a=1,nV
|
||||
tmp_vov(a,j,b) = tmp_ovv(j,a,b)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
call dgemm('N','T',cholesky_mo_num,nV,nO*nV,1.d0, &
|
||||
cc_space_v_ov_chol, cholesky_mo_num, tmp_vov, nV, &
|
||||
0.d0, tau_kau(1,1,u), cholesky_mo_num)
|
||||
enddo
|
||||
!$omp end do nowait
|
||||
|
||||
do i = 1, nO
|
||||
!$omp do
|
||||
do a = 1, nV
|
||||
do j = 1, nO
|
||||
do b = 1, nV
|
||||
X(b,j,a,i) = - v_vvoo(b,a,i,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$omp end do nowait
|
||||
enddo
|
||||
|
||||
do j = 1, nO
|
||||
!$omp do
|
||||
do b = 1, nV
|
||||
do beta = 1, nV
|
||||
do u = 1, nO
|
||||
Y(u,beta,b,j) = 0.5d0 * t2(u,j,b,beta) + t1(u,b) * t1(j,beta)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$omp end do
|
||||
enddo
|
||||
!$omp end parallel
|
||||
|
||||
call dgemm('N','N',nO*nV*nO,nV,nO, &
|
||||
-1d0, v_ovoo, size(v_ovoo,1) * size(v_ovoo,2) * size(v_ovoo,3), &
|
||||
t1 , size(t1,1), &
|
||||
1d0, K1 , size(K1,1) * size(K1,2) * size(K1,3))
|
||||
|
||||
double precision, allocatable :: K1tmp(:,:,:,:), t1v(:,:,:)
|
||||
allocate(K1tmp(nO,nO,nV,nV), t1v(cholesky_mo_num,nO,nO))
|
||||
|
||||
call dgemm('N','T', cholesky_mo_num*nO, nO, nV, 1.d0, &
|
||||
cc_space_v_ov_chol, cholesky_mo_num*nO, t1, nO, 0.d0, &
|
||||
t1v, cholesky_mo_num*nO)
|
||||
|
||||
call dgemm('T','N', nO*nO, nV*nV, cholesky_mo_num, 1.d0, &
|
||||
t1v, cholesky_mo_num, cc_space_v_vv_chol, cholesky_mo_num, 0.d0, &
|
||||
K1tmp, nO*nO)
|
||||
|
||||
deallocate(t1v)
|
||||
! Y(u,beta,b,j) * X(b,j,a,i) = Z(u,beta,a,i)
|
||||
call dgemm('N','N',nV*nO,nO*nV,nV*nO, &
|
||||
1d0, Y, size(Y,1) * size(Y,2), &
|
||||
X, size(X,1) * size(X,2), &
|
||||
0d0, Z, size(Z,1) * size(Z,2))
|
||||
|
||||
!$omp parallel &
|
||||
!$omp shared(nO,nV,K1,Z,K1tmp) &
|
||||
!$omp private(i,beta,a,u) &
|
||||
!$omp default(none)
|
||||
!$omp do
|
||||
do beta = 1, nV
|
||||
do i = 1, nO
|
||||
do a = 1, nV
|
||||
do u = 1, nO
|
||||
K1(u,a,i,beta) = K1(u,a,i,beta) + K1tmp(u,i,a,beta) + Z(u,beta,a,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$omp end do
|
||||
!$omp end parallel
|
||||
|
||||
deallocate(K1tmp,X,Y,Z)
|
||||
deallocate(tmp_vov)
|
||||
call dcopy(nO*nO, cc_space_f_oo, 1, H_oo, 1);
|
||||
call dgemm('T', 'N', nO, nO, cholesky_mo_num*nV, 1.d0, &
|
||||
tau_kau, cholesky_mo_num*nV, cc_space_v_vo_chol, cholesky_mo_num*nV, &
|
||||
1.d0, H_oo, nO)
|
||||
|
||||
end
|
||||
|
||||
|
|
|
|||
1082
devel/ccsd_gpu/gpu.c
1082
devel/ccsd_gpu/gpu.c
File diff suppressed because it is too large
Load Diff
|
|
@ -9,7 +9,20 @@ typedef struct {
|
|||
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_vo;
|
||||
double* cc_space_f_vv;
|
||||
double* tau;
|
||||
double* tau_x;
|
||||
double* t1;
|
||||
double* t2;
|
||||
double* H_oo;
|
||||
double* H_vv;
|
||||
int nO;
|
||||
int nV;
|
||||
int cholesky_mo_num;
|
||||
} gpu_data;
|
||||
|
||||
#define MULTIGPU 1
|
||||
|
|
|
|||
|
|
@ -6,8 +6,6 @@
|
|||
#include <cuda_runtime.h>
|
||||
#include "gpu.h"
|
||||
|
||||
#define BLOCK_SIZE 16
|
||||
|
||||
gpu_data* gpu_init(
|
||||
int nO, int nV, int cholesky_mo_num,
|
||||
double* cc_space_v_oo_chol, double* cc_space_v_ov_chol,
|
||||
|
|
@ -15,7 +13,9 @@ gpu_data* gpu_init(
|
|||
double* cc_space_v_oooo, double* cc_space_v_vooo,
|
||||
double* cc_space_v_oovv, double* cc_space_v_vvoo,
|
||||
double* cc_space_v_oovo, double* cc_space_v_ovvo,
|
||||
double* cc_space_v_ovoo, double* cc_space_f_vo)
|
||||
double* cc_space_v_ovov, double* cc_space_v_ovoo,
|
||||
double* cc_space_f_oo, double* cc_space_f_vo,
|
||||
double* cc_space_f_vv)
|
||||
{
|
||||
int ngpus = 1;
|
||||
cudaGetDeviceCount(&ngpus);
|
||||
|
|
@ -77,15 +77,52 @@ gpu_data* gpu_init(
|
|||
cudaMalloc((void **)&d_cc_space_v_ovvo, nO*nV*nV*nO * sizeof(double));
|
||||
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));
|
||||
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));
|
||||
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));
|
||||
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));
|
||||
cublasSetMatrix(nV, nO, sizeof(double), cc_space_f_vo, nV, d_cc_space_f_vo, nV);
|
||||
|
||||
double* d_cc_space_f_vv;
|
||||
cudaMalloc((void**)&d_cc_space_f_vv, nV*nV*sizeof(double));
|
||||
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));
|
||||
|
||||
double* d_tau_x;
|
||||
lda = nO * nO;
|
||||
cudaMalloc((void **)&d_tau_x, lda * nV * nV * sizeof(double));
|
||||
|
||||
double* d_t1;
|
||||
lda = nO;
|
||||
cudaMalloc((void **)&d_t1, nO * nV * sizeof(double));
|
||||
|
||||
double* d_t2;
|
||||
lda = nO*nO;
|
||||
cudaMalloc((void **)&d_t2, nO*nO*nV*nV * sizeof(double));
|
||||
|
||||
double* d_H_oo;
|
||||
lda = nO;
|
||||
cudaMalloc((void **)&d_H_oo, nO * nO * sizeof(double));
|
||||
|
||||
double* d_H_vv;
|
||||
lda = nV;
|
||||
cudaMalloc((void **)&d_H_vv, nV * nV * sizeof(double));
|
||||
|
||||
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;
|
||||
|
|
@ -96,8 +133,22 @@ gpu_data* gpu_init(
|
|||
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_vo = d_cc_space_f_vo;
|
||||
data[igpu].cc_space_f_oo = d_cc_space_f_oo;
|
||||
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_vv = d_H_vv;
|
||||
|
||||
data[igpu].nO = nO;
|
||||
data[igpu].nV = nV;
|
||||
data[igpu].cholesky_mo_num = cholesky_mo_num;
|
||||
|
||||
}
|
||||
return data;
|
||||
}
|
||||
|
|
|
|||
|
|
@ -7,7 +7,8 @@ module gpu_module
|
|||
type(c_ptr) function 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_oovv, cc_space_v_vvoo, &
|
||||
cc_space_v_oovo, cc_space_v_ovvo, cc_space_v_ovoo, cc_space_f_vo) bind(C)
|
||||
cc_space_v_oovo, cc_space_v_ovvo, cc_space_v_ovov, cc_space_v_ovoo, &
|
||||
cc_space_f_oo, 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)
|
||||
|
|
@ -20,22 +21,38 @@ module gpu_module
|
|||
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_vo(nV,nO)
|
||||
real(c_double), intent(in) :: cc_space_f_vv(nV,nV)
|
||||
end function
|
||||
|
||||
subroutine compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num, gpu_data, t1, t2, tau,&
|
||||
H_vv, g_occ, J1, r2) bind(C)
|
||||
subroutine gpu_upload(gpu_data, nO, nV, t1, t2, tau, tau_x, H_vv) bind(C)
|
||||
import c_int, c_double, c_ptr
|
||||
integer(c_int), intent(in), value :: nO, nV, cholesky_mo_num
|
||||
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)
|
||||
real(c_double), intent(in) :: tau(nO,nO,nV,nV)
|
||||
real(c_double), intent(in) :: tau_x(nO,nO,nV,nV)
|
||||
real(c_double), intent(in) :: H_vv(nV,nV)
|
||||
end subroutine
|
||||
|
||||
subroutine compute_H_oo_chol_gpu(gpu_data, nO, nV, igpu, H_oo) bind(C)
|
||||
import c_int, c_double, c_ptr
|
||||
type(c_ptr), value :: gpu_data
|
||||
integer(c_int), intent(in), value :: nO, nV, igpu
|
||||
real(c_double), intent(out) :: H_oo(nO,nO)
|
||||
end subroutine
|
||||
|
||||
subroutine compute_r2_space_chol_gpu(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(in) :: t2(nO,nO,nV,nV)
|
||||
real(c_double), intent(in) :: tau(nO,nO,nV,nV)
|
||||
real(c_double), intent(in) :: H_vv(nV,nV)
|
||||
real(c_double), intent(in) :: g_occ(nO,nO)
|
||||
real(c_double) :: J1(nO,nV,nV,nO)
|
||||
real(c_double), intent(out) :: r2(nO,nO,nV,nV)
|
||||
real(c_double), intent(out) :: max_r2
|
||||
end subroutine
|
||||
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue