mirror of https://gitlab.com/scemama/eplf
169 lines
3.2 KiB
Fortran
169 lines
3.2 KiB
Fortran
BEGIN_PROVIDER [ integer, mo_closed_num ]
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implicit none
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BEGIN_DOC
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! Number of closed shell Molecular orbitals
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END_DOC
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!$OMP CRITICAL (qcio_critical)
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PROVIDE qcio_filename
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call qcio_get_mo_num_closed(mo_closed_num)
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!$OMP END CRITICAL (qcio_critical)
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ASSERT (mo_closed_num >= 0)
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ASSERT (mo_closed_num <= elec_alpha_num)
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ASSERT (mo_closed_num <= elec_beta_num)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, mo_active_num ]
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implicit none
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BEGIN_DOC
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! Number of active Molecular orbitals
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END_DOC
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!$OMP CRITICAL (qcio_critical)
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PROVIDE qcio_filename
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call qcio_get_mo_num_active(mo_active_num)
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!$OMP END CRITICAL (qcio_critical)
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ASSERT (mo_active_num >= 0)
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END_PROVIDER
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BEGIN_PROVIDER [ real, mo_occ, (mo_num) ]
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implicit none
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BEGIN_DOC
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! Occupation numbers of molecular orbitals
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END_DOC
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double precision, allocatable :: buffer(:)
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allocate ( buffer(mo_tot_num) )
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!$OMP CRITICAL (qcio_critical)
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PROVIDE qcio_filename
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call qcio_get_mo_occupation(buffer)
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!$OMP END CRITICAL (qcio_critical)
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integer :: i
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do i=1,mo_num
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mo_occ(i) = buffer(i)
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enddo
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deallocate(buffer)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, mo_num ]
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implicit none
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BEGIN_DOC
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! Number of Molecular orbitals
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END_DOC
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mo_num = mo_closed_num + mo_active_num
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ASSERT(mo_num > 0)
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END_PROVIDER
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BEGIN_PROVIDER [ real, mo_coef, (ao_num,mo_num) ]
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implicit none
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BEGIN_DOC
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! Molecular orbital coefficients
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END_DOC
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integer :: i, j
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double precision, allocatable :: buffer(:,:)
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allocate (buffer(ao_num,mo_tot_num))
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!$OMP CRITICAL (qcio_critical)
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PROVIDE qcio_filename
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call qcio_get_mo_matrix(buffer)
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!$OMP END CRITICAL (qcio_critical)
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do j=1,mo_num
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do i=1,ao_num
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mo_coef(i,j) = buffer(i,j)
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enddo
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enddo
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deallocate (buffer)
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END_PROVIDER
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BEGIN_PROVIDER [ logical, mo_non_zero, (mo_num,ao_num) ]
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implicit none
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BEGIN_DOC
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! Values where the mo coefficients are /= 0.
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END_DOC
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integer :: i, j, k
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do j=1,ao_num
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do k=1,mo_num
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mo_non_zero(k,j) = mo_coef_transp(j,k) /= 0.
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ real, mo_coef_transp, (mo_num,ao_num) ]
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implicit none
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BEGIN_DOC
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! Transposed array of mo coefficients
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END_DOC
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integer :: i, j, k
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do j=1,ao_num
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do k=1,mo_num
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mo_coef_transp(k,j) = mo_coef(j,k)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ logical, mo_is_closed, (mo_num) ]
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&BEGIN_PROVIDER [ logical, mo_is_active, (mo_num) ]
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implicit none
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BEGIN_DOC
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! mo_is_closed : True if mo(i) is a closed-shell
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! mo_is_active : True if mo(i) is an active orbital
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END_DOC
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character, allocatable :: buffer(:)
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allocate (buffer(mo_num))
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!$OMP CRITICAL (qcio_critical)
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PROVIDE qcio_filename
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call qcio_get_mo_classif(buffer)
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!$OMP END CRITICAL
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integer :: i
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do i=1,mo_num
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if ( buffer(i) == 'c' ) then
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mo_is_closed(i) = .True.
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mo_is_active(i) = .False.
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else if ( buffer(i) == 'a' ) then
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mo_is_closed(i) = .False.
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mo_is_active(i) = .True.
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else
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mo_is_closed(i) = .False.
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mo_is_active(i) = .False.
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endif
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enddo
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deallocate (buffer)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, mo_tot_num ]
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BEGIN_DOC
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! Total number of MOs in the QCIO file
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END_DOC
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!$OMP CRITICAL (qcio_critical)
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PROVIDE qcio_filename
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call qcio_get_mo_num_orb_tot(mo_tot_num)
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!$OMP END CRITICAL (qcio_critical)
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ASSERT (mo_tot_num > 0)
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END_PROVIDER
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