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https://github.com/LCPQ/quantum_package
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124 lines
3.0 KiB
Fortran
124 lines
3.0 KiB
Fortran
BEGIN_PROVIDER [ integer, mo_tot_num ]
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implicit none
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BEGIN_DOC
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! Total number of molecular orbitals and the size of the keys corresponding
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END_DOC
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PROVIDE ezfio_filename
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logical :: exists
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call ezfio_has_mo_basis_mo_tot_num(exists)
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if (exists) then
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call ezfio_get_mo_basis_mo_tot_num(mo_tot_num)
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else
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mo_tot_num = ao_num
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endif
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ASSERT (mo_tot_num > 0)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, mo_tot_num_align ]
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implicit none
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BEGIN_DOC
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! Aligned variable for dimensioning of arrays
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END_DOC
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integer :: align_double
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mo_tot_num_align = align_double(mo_tot_num)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_coef, (ao_num_align,mo_tot_num) ]
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&BEGIN_PROVIDER [ character*(64), mo_label ]
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implicit none
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BEGIN_DOC
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! Molecular orbital coefficients on AO basis set
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! mo_coef(i,j) = coefficient of the ith ao on the jth mo
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! mo_label : Label characterizing the MOS (local, canonical, natural, etc)
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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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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: buffer
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logical :: exists
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PROVIDE ezfio_filename
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!Label
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call ezfio_has_mo_basis_mo_label(exists)
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if (exists) then
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call ezfio_get_mo_basis_mo_label(mo_label)
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else
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mo_label = 'no_label'
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endif
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! Coefs
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call ezfio_has_mo_basis_mo_coef(exists)
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if (exists) then
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allocate(buffer(ao_num,mo_tot_num))
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buffer = 0.d0
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call ezfio_get_mo_basis_mo_coef(buffer)
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do i=1,mo_tot_num
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do j=1,ao_num
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mo_coef(j,i) = buffer(j,i)
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enddo
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do j=ao_num+1,ao_num_align
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mo_coef(j,i) = 0.d0
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enddo
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enddo
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deallocate(buffer)
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else
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mo_coef = 0.d0
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_coef_transp, (mo_tot_num_align,ao_num) ]
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implicit none
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BEGIN_DOC
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! Molecular orbital coefficients on AO basis set
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END_DOC
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integer :: i, j
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do j=1,ao_num
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do i=1,mo_tot_num
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mo_coef_transp(i,j) = mo_coef(j,i)
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enddo
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do i=mo_tot_num+1,mo_tot_num_align
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mo_coef_transp(i,j) = 0.d0
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, S_mo_coef, (ao_num_align, mo_tot_num) ]
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implicit none
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BEGIN_DOC
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! Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix.
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END_DOC
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call dgemm('N','N', ao_num, mo_tot_num, ao_num, &
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1.d0, ao_overlap,size(ao_overlap,1), &
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mo_coef, size(mo_coef,1), &
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0.d0, S_mo_coef, size(S_mo_coef,1))
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_occ, (mo_tot_num) ]
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implicit none
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BEGIN_DOC
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! MO occupation numbers
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END_DOC
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PROVIDE ezfio_filename
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logical :: exists
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call ezfio_has_mo_basis_mo_occ(exists)
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if (exists) then
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call ezfio_get_mo_basis_mo_occ(mo_occ)
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else
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mo_occ = 0.d0
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integer :: i
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do i=1,elec_beta_num
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mo_occ(i) = 2.d0
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enddo
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do i=elec_beta_num+1,elec_alpha_num
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mo_occ(i) = 1.d0
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enddo
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endif
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END_PROVIDER
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