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GPU accelerated CCSD

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This commit is contained in:
Anthony Scemama 2024-07-09 03:27:54 +02:00
parent f09e91cb22
commit 9ad69bb27d
1 changed files with 37 additions and 38 deletions
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75
src/ccsd/ccsd_space_orb_sub_chol.irp.f
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@ -507,7 +507,8 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv, &
call gpu_allocate(g_occ,nO,nO)
call compute_g_vir_chol(nO,nV,t1,t2,H_vv,d_cc_space_f_vo, &
d_cc_space_v_ov_chol, d_cc_space_v_vv_chol, g_vir)
call compute_g_occ_chol(nO,nV,t1%f,t2%f,H_oo%f,g_occ%f)
call compute_g_occ_chol(nO,nV,t1,t2,H_oo, &
d_cc_space_f_vo, d_cc_space_v_ov_chol, d_cc_space_v_oo_chol, d_cc_space_v_ovoo, g_occ)
type(gpu_double4) :: Y_oovv
call gpu_allocate(Y_oovv,nO,nO,nV,nV)
@ -870,37 +871,42 @@ end
! g_occ
subroutine compute_g_occ_chol(nO,nV,t1,t2,H_oo,g_occ)
subroutine compute_g_occ_chol(nO,nV,t1,t2,H_oo, &
d_cc_space_f_vo, d_cc_space_v_ov_chol, d_cc_space_v_oo_chol, d_cc_space_v_ovoo, g_occ)
use gpu
implicit none
integer, intent(in) :: nO,nV
double precision, intent(in) :: t1(nO, nV), H_oo(nO, nO)
double precision, intent(in) :: t2(nO, nO, nV, nV)
double precision, intent(out) :: g_occ(nO, nO)
type(gpu_double2), intent(in) :: t1, H_oo, d_cc_space_f_vo
type(gpu_double3), intent(in) :: d_cc_space_v_ov_chol, d_cc_space_v_oo_chol
type(gpu_double4), intent(in) :: t2, d_cc_space_v_ovoo
type(gpu_double2), intent(out) :: g_occ
g_occ = H_oo
call gpu_copy(H_oo, g_occ)
call dgemm('N','N',nO,nO,nV, &
1d0, t1, size(t1,1), &
cc_space_f_vo, size(cc_space_f_vo,1), &
1d0, g_occ, size(g_occ,1))
call gpu_dgemm(blas_handle, 'N','N',nO,nO,nV, &
1d0, t1%f(1,1), size(t1%f,1), &
d_cc_space_f_vo%f(1,1), size(d_cc_space_f_vo%f,1), &
1d0, g_occ%f(1,1), size(g_occ%f,1))
double precision, allocatable :: X(:)
allocate(X(cholesky_mo_num))
call dgemv('N',cholesky_mo_num,nO*nV,2.d0, &
cc_space_v_ov_chol, cholesky_mo_num, &
t1, 1, 0.d0, X, 1)
type(gpu_double1) :: X
call gpu_allocate(X,cholesky_mo_num)
call dgemv('T',cholesky_mo_num,nO*nO,1.d0, &
cc_space_v_oo_chol, cholesky_mo_num, &
X, 1, 1.d0, g_occ, 1)
deallocate(X)
call gpu_dgemv(blas_handle, 'N',cholesky_mo_num,nO*nV,2.d0, &
d_cc_space_v_ov_chol%f(1,1,1), cholesky_mo_num, &
t1%f(1,1), 1, 0.d0, X%f(1), 1)
call dgemv('T',nO*nV,nO*nO,-1.d0, &
cc_space_v_ovoo, nO*nV, &
t1, 1, 1.d0, g_occ, 1)
call gpu_dgemv(blas_handle, 'T',cholesky_mo_num,nO*nO,1.d0, &
d_cc_space_v_oo_chol%f(1,1,1), cholesky_mo_num, &
X%f(1), 1, 1.d0, g_occ%f(1,1), 1)
call gpu_dgemv(blas_handle, 'T',nO*nV,nO*nO,-1.d0, &
d_cc_space_v_ovoo%f(1,1,1,1), nO*nV, &
t1%f(1,1), 1, 1.d0, g_occ%f(1,1), 1)
call gpu_synchronize()
call gpu_deallocate(X)
end
@ -1193,22 +1199,15 @@ subroutine compute_K1_chol(nO,nV,t1,t2,v_ovoo,v_vvoo,v_ovov, &
enddo
call gpu_allocate(X,nV,nO,nV,nO)
do i = 1, nO
do a = 1, nV
call gpu_set_stream(blas_handle, stream(a))
call gpu_dgeam(blas_handle, 'N', 'N', nV, nO, -1.d0, v_vvoo%f(1,a,i,1), &
nV*nV*nO, 0.d0, v_vvoo%f(1,a,i,1), nV*nV*nO, X%f(1,1,a,i), nV)
enddo
enddo
call gpu_allocate(Y,nO,nV,nV,nO)
do j = 1, nO
do beta = 1, nV
call gpu_set_stream(blas_handle, stream(beta))
call gpu_dgeam(blas_handle, 'N', 'N', nO, nV, 0.5d0, t2%f(1,j,1,beta), &
nO*nO, t1%f(j,beta), t1%f(1,1), nO, Y%f(1,beta,1,j), nO*nV)
do a = 1, nV
call gpu_set_stream(blas_handle, stream(a))
do i = 1, nO
call gpu_dgeam(blas_handle, 'N', 'N', nV, nO, -1.d0, v_vvoo%f(1,a,i,1), &
nV*nV*nO, 0.d0, v_vvoo%f(1,a,i,1), nV*nV*nO, X%f(1,1,a,i), nV)
call gpu_dgeam(blas_handle, 'N', 'N', nO, nV, 0.5d0, t2%f(1,i,1,a), &
nO*nO, t1%f(i,a), t1%f(1,1), nO, Y%f(1,a,1,i), nO*nV)
enddo
enddo
@ -1246,9 +1245,9 @@ subroutine compute_K1_chol(nO,nV,t1,t2,v_ovoo,v_vvoo,v_ovov, &
call gpu_synchronize()
call gpu_deallocate(t1v)
do beta = 1, nV
call gpu_set_stream(blas_handle, stream(beta))
do i = 1, nO
do beta = 1, nV
call gpu_set_stream(blas_handle, stream(beta))
call gpu_dgeam(blas_handle, 'N', 'N', nO, nV, 1.d0, K1%f(1,1,i,beta), &
nO, 1.d0, K1tmp%f(1,i,1,beta), nO*nO, K1%f(1,1,i,beta), nO)
call gpu_dgeam(blas_handle, 'N', 'N', nO, nV, 1.d0, K1%f(1,1,i,beta), &