mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-19 03:37:08 +02:00
288 lines
8.9 KiB
Fortran
288 lines
8.9 KiB
Fortran
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! ---
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BEGIN_PROVIDER [ double precision, two_e_vartc_integral_alpha, (ao_num, ao_num)]
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&BEGIN_PROVIDER [ double precision, two_e_vartc_integral_beta , (ao_num, ao_num)]
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implicit none
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integer :: i, j, k, l
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double precision :: density, density_a, density_b, I_coul, I_kjli
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double precision :: t0, t1
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double precision, allocatable :: tmp_a(:,:), tmp_b(:,:)
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two_e_vartc_integral_alpha = 0.d0
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two_e_vartc_integral_beta = 0.d0
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!$OMP PARALLEL DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, k, l, density_a, density_b, density, tmp_a, tmp_b, I_coul, I_kjli) &
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!$OMP SHARED (ao_num, TCSCF_density_matrix_ao_alpha, TCSCF_density_matrix_ao_beta, ao_two_e_vartc_tot, &
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!$OMP two_e_vartc_integral_alpha, two_e_vartc_integral_beta)
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allocate(tmp_a(ao_num,ao_num), tmp_b(ao_num,ao_num))
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tmp_a = 0.d0
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tmp_b = 0.d0
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!$OMP DO
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do j = 1, ao_num
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do l = 1, ao_num
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density_a = TCSCF_density_matrix_ao_alpha(l,j)
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density_b = TCSCF_density_matrix_ao_beta (l,j)
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density = density_a + density_b
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do i = 1, ao_num
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do k = 1, ao_num
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I_coul = density * ao_two_e_vartc_tot(k,i,l,j)
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I_kjli = ao_two_e_vartc_tot(k,j,l,i)
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tmp_a(k,i) += I_coul - density_a * I_kjli
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tmp_b(k,i) += I_coul - density_b * I_kjli
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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do i = 1, ao_num
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do j = 1, ao_num
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two_e_vartc_integral_alpha(j,i) += tmp_a(j,i)
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two_e_vartc_integral_beta (j,i) += tmp_b(j,i)
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enddo
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enddo
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!$OMP END CRITICAL
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deallocate(tmp_a, tmp_b)
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!$OMP END PARALLEL
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_ao_alpha, (ao_num, ao_num)]
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implicit none
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Fock_matrix_vartc_ao_alpha = ao_one_e_integrals_tc_tot + two_e_vartc_integral_alpha
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_ao_beta, (ao_num, ao_num)]
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implicit none
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Fock_matrix_vartc_ao_beta = ao_one_e_integrals_tc_tot + two_e_vartc_integral_beta
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_mo_alpha, (mo_num, mo_num) ]
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implicit none
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call ao_to_mo_bi_ortho( Fock_matrix_vartc_ao_alpha, size(Fock_matrix_vartc_ao_alpha, 1) &
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, Fock_matrix_vartc_mo_alpha, size(Fock_matrix_vartc_mo_alpha, 1) )
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if(three_body_h_tc) then
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Fock_matrix_vartc_mo_alpha += fock_3e_uhf_mo_a
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endif
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_mo_beta, (mo_num,mo_num) ]
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implicit none
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call ao_to_mo_bi_ortho( Fock_matrix_vartc_ao_beta, size(Fock_matrix_vartc_ao_beta, 1) &
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, Fock_matrix_vartc_mo_beta, size(Fock_matrix_vartc_mo_beta, 1) )
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if(three_body_h_tc) then
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Fock_matrix_vartc_mo_beta += fock_3e_uhf_mo_b
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endif
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, grad_vartc]
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implicit none
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integer :: i, k
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double precision :: grad_left, grad_right
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grad_left = 0.d0
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grad_right = 0.d0
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do i = 1, elec_beta_num ! doc --> SOMO
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do k = elec_beta_num+1, elec_alpha_num
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grad_left = max(grad_left , dabs(Fock_matrix_vartc_mo_tot(k,i)))
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grad_right = max(grad_right, dabs(Fock_matrix_vartc_mo_tot(i,k)))
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enddo
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enddo
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do i = 1, elec_beta_num ! doc --> virt
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do k = elec_alpha_num+1, mo_num
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grad_left = max(grad_left , dabs(Fock_matrix_vartc_mo_tot(k,i)))
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grad_right = max(grad_right, dabs(Fock_matrix_vartc_mo_tot(i,k)))
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enddo
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enddo
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do i = elec_beta_num+1, elec_alpha_num ! SOMO --> virt
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do k = elec_alpha_num+1, mo_num
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grad_left = max(grad_left , dabs(Fock_matrix_vartc_mo_tot(k,i)))
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grad_right = max(grad_right, dabs(Fock_matrix_vartc_mo_tot(i,k)))
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enddo
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enddo
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grad_vartc = grad_left + grad_right
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_ao_tot, (ao_num, ao_num) ]
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implicit none
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call mo_to_ao_bi_ortho( Fock_matrix_vartc_mo_tot, size(Fock_matrix_vartc_mo_tot, 1) &
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, Fock_matrix_vartc_ao_tot, size(Fock_matrix_vartc_ao_tot, 1) )
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_mo_tot, (mo_num,mo_num) ]
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&BEGIN_PROVIDER [ double precision, Fock_matrix_vartc_diag_mo_tot, (mo_num)]
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implicit none
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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_vartc_mo_tot = Fock_matrix_vartc_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_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
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- (Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_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_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
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+ 0.5d0*(Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_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_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_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_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
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+ 0.5d0*(Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_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_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_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_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
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- 0.5d0*(Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_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_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_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_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j))&
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- 0.5d0*(Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_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_vartc_mo_tot(i,j) = 0.5d0*(Fock_matrix_vartc_mo_alpha(i,j)+Fock_matrix_vartc_mo_beta(i,j)) &
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+ (Fock_matrix_vartc_mo_beta(i,j) - Fock_matrix_vartc_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_vartc_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_vartc_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_vartc_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_vartc_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_vartc_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_vartc_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_vartc_diag_mo_tot(i) = Fock_matrix_vartc_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_vartc_mo_tot(iorb,jorb) = 0.d0
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Fock_matrix_vartc_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_vartc_mo_tot(iorb,jorb) = 0.d0
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Fock_matrix_vartc_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_vartc_mo_tot(iorb,jorb) = 0.d0
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Fock_matrix_vartc_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_vartc_mo_tot(iorb,jorb) = 0.d0
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Fock_matrix_vartc_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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!call check_sym(Fock_matrix_vartc_mo_tot, mo_num)
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!do i = 1, mo_num
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! write(*,'(100(F15.8, I4))') Fock_matrix_vartc_mo_tot(i,:)
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!enddo
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END_PROVIDER
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! ---
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