52 lines
1.3 KiB
Fortran
52 lines
1.3 KiB
Fortran
BEGIN_PROVIDER [ integer, cholesky_mo_num ]
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implicit none
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BEGIN_DOC
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! Number of Cholesky vectors in MO basis
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END_DOC
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cholesky_mo_num = cholesky_ao_num
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, cholesky_mo, (mo_num, mo_num, cholesky_mo_num) ]
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implicit none
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BEGIN_DOC
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! Cholesky vectors in MO basis
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END_DOC
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integer :: k, i, j
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call set_multiple_levels_omp(.False.)
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!$OMP PARALLEL DO PRIVATE(k)
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do k=1,cholesky_mo_num
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do j=1,mo_num
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do i=1,mo_num
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cholesky_mo(i,j,k) = cholesky_mo_transp(k,i,j)
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, cholesky_mo_transp, (cholesky_mo_num, mo_num, mo_num) ]
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implicit none
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BEGIN_DOC
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! Cholesky vectors in MO basis
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END_DOC
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double precision, allocatable :: X(:,:,:)
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integer :: ierr
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print *, 'AO->MO Transformation of Cholesky vectors'
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allocate(X(mo_num,cholesky_mo_num,ao_num), stat=ierr)
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if (ierr /= 0) then
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print *, irp_here, ': Allocation failed'
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endif
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call dgemm('T','N', ao_num*cholesky_mo_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_mo_num)
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call dgemm('T','N', cholesky_mo_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_mo_num*mo_num)
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deallocate(X)
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END_PROVIDER
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