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Accelerated cholesky AO-MO transformation
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@ -4,16 +4,18 @@ BEGIN_PROVIDER [ double precision, cholesky_mo, (mo_num, mo_num, cholesky_ao_num
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! Cholesky vectors in MO basis
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END_DOC
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integer :: k
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integer :: k, i, j
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call set_multiple_levels_omp(.False.)
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print *, 'AO->MO Transformation of Cholesky vectors'
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!$OMP PARALLEL DO PRIVATE(k)
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do k=1,cholesky_ao_num
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call ao_to_mo(cholesky_ao(1,1,k),ao_num,cholesky_mo(1,1,k),mo_num)
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do j=1,mo_num
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do i=1,mo_num
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cholesky_mo(i,j,k) = cholesky_mo_transp(k,i,j)
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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print *, ''
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END_PROVIDER
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@ -23,27 +25,15 @@ BEGIN_PROVIDER [ double precision, cholesky_mo_transp, (cholesky_ao_num, mo_num,
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! Cholesky vectors in MO basis
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END_DOC
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integer :: i,j,k
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double precision, allocatable :: buffer(:,:)
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double precision, allocatable :: X(:,:,:)
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print *, 'AO->MO Transformation of Cholesky vectors'
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print *, 'AO->MO Transformation of Cholesky vectors .'
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call set_multiple_levels_omp(.False.)
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!$OMP PARALLEL PRIVATE(i,j,k,buffer)
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allocate(buffer(mo_num,mo_num))
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!$OMP DO SCHEDULE(static)
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do k=1,cholesky_ao_num
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call ao_to_mo(cholesky_ao(1,1,k),ao_num,buffer,mo_num)
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do j=1,mo_num
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do i=1,mo_num
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cholesky_mo_transp(k,i,j) = buffer(i,j)
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enddo
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enddo
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enddo
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!$OMP END DO
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deallocate(buffer)
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!$OMP END PARALLEL
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print *, ''
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allocate(X(mo_num,cholesky_ao_num,ao_num))
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call dgemm('T','N', ao_num*cholesky_ao_num, mo_num, ao_num, 1.d0, &
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cholesky_ao, ao_num, mo_coef, ao_num, 0.d0, X, ao_num*cholesky_ao_num)
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call dgemm('T','N', cholesky_ao_num*mo_num, mo_num, ao_num, 1.d0, &
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X, ao_num, mo_coef, ao_num, 0.d0, cholesky_mo_transp, cholesky_ao_num*mo_num)
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deallocate(X)
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END_PROVIDER
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