mirror of
https://github.com/LCPQ/quantum_package
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128 lines
4.3 KiB
FortranFixed
128 lines
4.3 KiB
FortranFixed
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BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_tot_num,mo_tot_num) ]
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&BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo, (mo_tot_num)]
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implicit none
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BEGIN_DOC
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! Fock matrix on the MO basis.
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! For open shells, the ROHF Fock Matrix is
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!
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! | F-K | F + K/2 | F |
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! |---------------------------------|
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! | F + K/2 | F | F - K/2 |
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! |---------------------------------|
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! | F | F - K/2 | F + K |
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!
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! F = 1/2 (Fa + Fb)
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!
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! K = Fb - Fa
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!
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END_DOC
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integer :: i,j,n
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double precision :: get_mo_bielec_integral
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if (elec_alpha_num == elec_beta_num) then
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Fock_matrix_mo = Fock_matrix_alpha_mo
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else
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do j=1,elec_beta_num
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! F-K
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do i=1,elec_beta_num
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
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- (Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
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enddo
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! F+K/2
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do i=elec_beta_num+1,elec_alpha_num
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
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+ 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
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enddo
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! F
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do i=elec_alpha_num+1, mo_tot_num
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))
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enddo
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enddo
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do j=elec_beta_num+1,elec_alpha_num
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! F+K/2
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do i=1,elec_beta_num
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
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+ 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
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enddo
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! F
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do i=elec_beta_num+1,elec_alpha_num
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))
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enddo
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! F-K/2
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do i=elec_alpha_num+1, mo_tot_num
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
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- 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
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enddo
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enddo
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do j=elec_alpha_num+1, mo_tot_num
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! F
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do i=1,elec_beta_num
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))
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enddo
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! F-K/2
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do i=elec_beta_num+1,elec_alpha_num
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
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- 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
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enddo
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! F+K
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do i=elec_alpha_num+1,mo_tot_num
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Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j)) &
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+ (Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
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enddo
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enddo
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endif
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do i = 1, mo_tot_num
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Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_mo, (mo_tot_num,mo_tot_num) ]
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implicit none
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BEGIN_DOC
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! Fock matrix on the MO basis
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END_DOC
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integer :: i,j,n
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double precision :: get_mo_bielec_integral
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do j=1,mo_tot_num
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do i=1,mo_tot_num
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Fock_matrix_alpha_mo(i,j) = mo_mono_elec_integral(i,j)
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do n=1,elec_beta_num
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Fock_matrix_alpha_mo(i,j) += 2.d0*get_mo_bielec_integral(i,n,j,n,mo_integrals_map) -&
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get_mo_bielec_integral(i,n,n,j,mo_integrals_map)
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enddo
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do n=elec_beta_num+1,elec_alpha_num
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Fock_matrix_alpha_mo(i,j) += get_mo_bielec_integral(i,n,j,n,mo_integrals_map) -&
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get_mo_bielec_integral(i,n,n,j,mo_integrals_map)
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, Fock_matrix_beta_mo, (mo_tot_num,mo_tot_num) ]
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implicit none
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BEGIN_DOC
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! Fock matrix on the MO basis
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END_DOC
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integer :: i,j,n
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double precision :: get_mo_bielec_integral
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do j=1,mo_tot_num
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do i=1,mo_tot_num
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Fock_matrix_beta_mo(i,j) = mo_mono_elec_integral(i,j)
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do n=1,elec_beta_num
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Fock_matrix_beta_mo(i,j) += 2.d0*get_mo_bielec_integral(i,n,j,n,mo_integrals_map) -&
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get_mo_bielec_integral(i,n,n,j,mo_integrals_map)
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enddo
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do n=elec_beta_num+1,elec_alpha_num
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Fock_matrix_beta_mo(i,j) += get_mo_bielec_integral(i,n,j,n,mo_integrals_map)
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enddo
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enddo
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enddo
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END_PROVIDER
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