2023-02-06 19:26:58 +01:00
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BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_tot, (mo_num,mo_num) ]
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&BEGIN_PROVIDER [ double precision, Fock_matrix_tc_diag_mo_tot, (mo_num)]
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implicit none
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BEGIN_DOC
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2023-02-07 16:45:10 +01:00
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! TC-Fock matrix on the MO basis. WARNING !!! NON HERMITIAN !!!
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2023-02-06 19:26:58 +01:00
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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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!
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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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if (elec_alpha_num == elec_beta_num) then
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Fock_matrix_tc_mo_tot = Fock_matrix_tc_mo_alpha
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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 !CC
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Fock_matrix_tc_mo_tot(i,j) = 0.5d0*(Fock_matrix_tc_mo_alpha(i,j)+Fock_matrix_tc_mo_beta(i,j))&
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- (Fock_matrix_tc_mo_beta(i,j) - Fock_matrix_tc_mo_alpha(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 !CA
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Fock_matrix_tc_mo_tot(i,j) = 0.5d0*(Fock_matrix_tc_mo_alpha(i,j)+Fock_matrix_tc_mo_beta(i,j))&
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+ 0.5d0*(Fock_matrix_tc_mo_beta(i,j) - Fock_matrix_tc_mo_alpha(i,j))
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enddo
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! F
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do i=elec_alpha_num+1, mo_num !CV
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Fock_matrix_tc_mo_tot(i,j) = 0.5d0*(Fock_matrix_tc_mo_alpha(i,j)+Fock_matrix_tc_mo_beta(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 !AC
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Fock_matrix_tc_mo_tot(i,j) = 0.5d0*(Fock_matrix_tc_mo_alpha(i,j)+Fock_matrix_tc_mo_beta(i,j))&
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+ 0.5d0*(Fock_matrix_tc_mo_beta(i,j) - Fock_matrix_tc_mo_alpha(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 !AA
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Fock_matrix_tc_mo_tot(i,j) = 0.5d0*(Fock_matrix_tc_mo_alpha(i,j)+Fock_matrix_tc_mo_beta(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_num !AV
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Fock_matrix_tc_mo_tot(i,j) = 0.5d0*(Fock_matrix_tc_mo_alpha(i,j)+Fock_matrix_tc_mo_beta(i,j))&
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- 0.5d0*(Fock_matrix_tc_mo_beta(i,j) - Fock_matrix_tc_mo_alpha(i,j))
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enddo
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enddo
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do j=elec_alpha_num+1, mo_num
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! F
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do i=1,elec_beta_num !VC
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Fock_matrix_tc_mo_tot(i,j) = 0.5d0*(Fock_matrix_tc_mo_alpha(i,j)+Fock_matrix_tc_mo_beta(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 !VA
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Fock_matrix_tc_mo_tot(i,j) = 0.5d0*(Fock_matrix_tc_mo_alpha(i,j)+Fock_matrix_tc_mo_beta(i,j))&
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- 0.5d0*(Fock_matrix_tc_mo_beta(i,j) - Fock_matrix_tc_mo_alpha(i,j))
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enddo
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! F+K
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do i=elec_alpha_num+1,mo_num !VV
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Fock_matrix_tc_mo_tot(i,j) = 0.5d0*(Fock_matrix_tc_mo_alpha(i,j)+Fock_matrix_tc_mo_beta(i,j)) &
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+ (Fock_matrix_tc_mo_beta(i,j) - Fock_matrix_tc_mo_alpha(i,j))
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enddo
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enddo
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if(three_body_h_tc)then
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! C-O
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do j = 1, elec_beta_num
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do i = elec_beta_num+1, elec_alpha_num
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Fock_matrix_tc_mo_tot(i,j) += 0.5d0*(fock_a_tot_3e_bi_orth(i,j) + fock_b_tot_3e_bi_orth(i,j))
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Fock_matrix_tc_mo_tot(j,i) += 0.5d0*(fock_a_tot_3e_bi_orth(j,i) + fock_b_tot_3e_bi_orth(j,i))
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enddo
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enddo
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! C-V
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do j = 1, elec_beta_num
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do i = elec_alpha_num+1, mo_num
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Fock_matrix_tc_mo_tot(i,j) += 0.5d0*(fock_a_tot_3e_bi_orth(i,j) + fock_b_tot_3e_bi_orth(i,j))
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Fock_matrix_tc_mo_tot(j,i) += 0.5d0*(fock_a_tot_3e_bi_orth(j,i) + fock_b_tot_3e_bi_orth(j,i))
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enddo
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enddo
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! O-V
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do j = elec_beta_num+1, elec_alpha_num
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do i = elec_alpha_num+1, mo_num
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Fock_matrix_tc_mo_tot(i,j) += 0.5d0*(fock_a_tot_3e_bi_orth(i,j) + fock_b_tot_3e_bi_orth(i,j))
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Fock_matrix_tc_mo_tot(j,i) += 0.5d0*(fock_a_tot_3e_bi_orth(j,i) + fock_b_tot_3e_bi_orth(j,i))
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enddo
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enddo
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endif
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endif
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do i = 1, mo_num
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Fock_matrix_tc_diag_mo_tot(i) = Fock_matrix_tc_mo_tot(i,i)
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enddo
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if(frozen_orb_scf)then
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integer :: iorb,jorb
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do i = 1, n_core_orb
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iorb = list_core(i)
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do j = 1, n_act_orb
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jorb = list_act(j)
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Fock_matrix_tc_mo_tot(iorb,jorb) = 0.d0
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Fock_matrix_tc_mo_tot(jorb,iorb) = 0.d0
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enddo
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enddo
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endif
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if(no_oa_or_av_opt)then
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_inact_orb
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jorb = list_inact(j)
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Fock_matrix_tc_mo_tot(iorb,jorb) = 0.d0
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Fock_matrix_tc_mo_tot(jorb,iorb) = 0.d0
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enddo
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do j = 1, n_virt_orb
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jorb = list_virt(j)
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Fock_matrix_tc_mo_tot(iorb,jorb) = 0.d0
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Fock_matrix_tc_mo_tot(jorb,iorb) = 0.d0
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enddo
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do j = 1, n_core_orb
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jorb = list_core(j)
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Fock_matrix_tc_mo_tot(iorb,jorb) = 0.d0
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Fock_matrix_tc_mo_tot(jorb,iorb) = 0.d0
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enddo
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enddo
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endif
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if(.not.bi_ortho .and. three_body_h_tc)then
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Fock_matrix_tc_mo_tot += fock_3_mat
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endif
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END_PROVIDER
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