mirror of https://gitlab.com/scemama/eplf
145 lines
2.9 KiB
Fortran
145 lines
2.9 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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mo_closed_num = -1
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call get_mo_basis_mo_closed_num(mo_closed_num)
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if (mo_closed_num < 0) then
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call abrt(irp_here,'Number of closed-shell MOs should be >=0')
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endif
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if (mo_closed_num > elec_alpha_num) then
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call abrt(irp_here,'Number of closed-should MOs should be <= Number of alpha electrons')
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endif
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if (mo_closed_num > elec_beta_num) then
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call abrt(irp_here,'Number of closed-should MOs should be <= Number of beta electrons')
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endif
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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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mo_active_num = -1
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call get_mo_basis_mo_active_num(mo_active_num)
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if (mo_active_num < 0) then
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call abrt(irp_here,'Number of active MOs should be >=0')
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endif
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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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real :: buffer(ao_num,mo_tot_num)
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buffer = 0.
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call get_mo_basis_mo_coef(buffer)
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do i=1,mo_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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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 [ integer, mo_coef_transp_non_zero_idx, (0:mo_num,ao_num) ]
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implicit none
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BEGIN_DOC
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! Indices of the non-zero elements of the transpose of the Molecular orbital coefficients
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END_DOC
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integer :: i, j
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integer :: idx
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do j=1,ao_num
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idx = 0
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do i=1,mo_num
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if (mo_coef_transp(i,j) /= 0.) then
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idx += 1
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mo_coef_transp_non_zero_idx(idx,j) = i
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endif
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enddo
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mo_coef_transp_non_zero_idx(0,j) = idx
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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 :: buffer(mo_tot_num)
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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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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 EZFIO file
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END_DOC
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mo_tot_num = -1
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call get_mo_basis_mo_tot_num(mo_tot_num)
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if (mo_tot_num <= 0) then
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call abrt(irp_here,'Tota number of MOs can''t be <0')
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endif
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END_PROVIDER
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