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@ -271,40 +271,40 @@ subroutine ccsd_energy_space_x(nO,nV,d_cc_space_v_oovv,d_cc_space_f_vo,tau_x,t1,
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integer :: i,j,a,b
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integer :: i,j,a,b
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double precision :: e
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double precision :: e
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energy = 0d0
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! energy = 0d0
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!$omp parallel &
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! !$omp parallel &
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!$omp shared(nO,nV,energy,tau_x,t1,&
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! !$omp shared(nO,nV,energy,tau_x,t1,&
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!$omp d_cc_space_f_vo,d_cc_space_v_oovv) &
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! !$omp d_cc_space_f_vo,d_cc_space_v_oovv) &
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!$omp private(i,j,a,b,e) &
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! !$omp private(i,j,a,b,e) &
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!$omp default(none)
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! !$omp default(none)
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e = 0d0
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! e = 0d0
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!$omp do
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! !$omp do
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do a = 1, nV
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! do a = 1, nV
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do i = 1, nO
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! do i = 1, nO
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e = e + 2d0 * d_cc_space_f_vo%f(a,i) * t1%f(i,a)
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! e = e + 2d0 * d_cc_space_f_vo%f(a,i) * t1%f(i,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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!$omp end do nowait
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! !$omp end do nowait
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!$omp do
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! !$omp do
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do b = 1, nV
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! do b = 1, nV
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do a = 1, nV
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! do a = 1, nV
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do j = 1, nO
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! do j = 1, nO
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do i = 1, nO
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! do i = 1, nO
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e = e + tau_x%f(i,j,a,b) * d_cc_space_v_oovv%f(i,j,a,b)
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! e = e + tau_x%f(i,j,a,b) * d_cc_space_v_oovv%f(i,j,a,b)
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enddo
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! enddo
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enddo
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! enddo
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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 end do nowait
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!$omp critical
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! !$omp critical
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energy = energy + e
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! energy = energy + e
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!$omp end critical
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! !$omp end critical
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!$omp end parallel
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! !$omp end parallel
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!
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!
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! call gpu_ddot(blas_handle, nO*nO*nV*nV*1_8, tau_x, 1, d_cc_space_v_oovv, 1, energy)
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call gpu_ddot(blas_handle, nO*nO*nV*nV*1_8, tau_x, 1, d_cc_space_v_oovv, 1, energy)
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! call gpu_ddot(blas_handle, nO*nV*1_8, d_cc_space_f_vo, 1, t1, 1, e)
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call gpu_ddot(blas_handle, nO*nV*1_8, d_cc_space_f_vo, 1, t1, 1, e)
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! energy = energy + 2.d0*e
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energy = energy + 2.d0*e
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end
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end
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11
src/gpu/gpu.irp.f
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11
src/gpu/gpu.irp.f
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@ -0,0 +1,11 @@
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use gpu
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BEGIN_PROVIDER [ type(gpu_blas), blas_handle ]
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implicit none
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BEGIN_DOC
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! Handle for cuBLAS or RocBLAS
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END_DOC
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call gpu_blas_create(blas_handle)
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END_PROVIDER
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