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qp2/plugins/local/tc_scf/fock_tc_mo_tot.irp.f

166 lines
5.3 KiB
Fortran

BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_tot, (mo_num,mo_num) ]
&BEGIN_PROVIDER [ double precision, Fock_matrix_tc_diag_mo_tot, (mo_num)]
BEGIN_DOC
! TC-Fock matrix on the MO basis. WARNING !!! NON HERMITIAN !!!
! For open shells, the ROHF Fock Matrix is ::
!
! | F-K | F + K/2 | F |
! |---------------------------------|
! | F + K/2 | F | F - K/2 |
! |---------------------------------|
! | F | F - K/2 | F + K |
!
!
! F = 1/2 (Fa + Fb)
!
! K = Fb - Fa
!
END_DOC
implicit none
integer :: i, j, n
double precision :: t0, t1
!print*, ' Providing Fock_matrix_tc_mo_tot ...'
!call wall_time(t0)
if(elec_alpha_num == elec_beta_num) then
PROVIDE Fock_matrix_tc_mo_alpha
Fock_matrix_tc_mo_tot = Fock_matrix_tc_mo_alpha
else
PROVIDE Fock_matrix_tc_mo_beta Fock_matrix_tc_mo_alpha
do j = 1, elec_beta_num
! F-K
do i = 1, elec_beta_num !CC
Fock_matrix_tc_mo_tot(i,j) = 0.5d0*(Fock_matrix_tc_mo_alpha(i,j)+Fock_matrix_tc_mo_beta(i,j))&
- (Fock_matrix_tc_mo_beta(i,j) - Fock_matrix_tc_mo_alpha(i,j))
enddo
! F+K/2
do i = elec_beta_num+1, elec_alpha_num !CA
Fock_matrix_tc_mo_tot(i,j) = 0.5d0*(Fock_matrix_tc_mo_alpha(i,j)+Fock_matrix_tc_mo_beta(i,j))&
+ 0.5d0*(Fock_matrix_tc_mo_beta(i,j) - Fock_matrix_tc_mo_alpha(i,j))
enddo
! F
do i = elec_alpha_num+1, mo_num !CV
Fock_matrix_tc_mo_tot(i,j) = 0.5d0*(Fock_matrix_tc_mo_alpha(i,j)+Fock_matrix_tc_mo_beta(i,j))
enddo
enddo
do j = elec_beta_num+1, elec_alpha_num
! F+K/2
do i = 1, elec_beta_num !AC
Fock_matrix_tc_mo_tot(i,j) = 0.5d0*(Fock_matrix_tc_mo_alpha(i,j)+Fock_matrix_tc_mo_beta(i,j))&
+ 0.5d0*(Fock_matrix_tc_mo_beta(i,j) - Fock_matrix_tc_mo_alpha(i,j))
enddo
! F
do i = elec_beta_num+1, elec_alpha_num !AA
Fock_matrix_tc_mo_tot(i,j) = 0.5d0*(Fock_matrix_tc_mo_alpha(i,j)+Fock_matrix_tc_mo_beta(i,j))
enddo
! F-K/2
do i = elec_alpha_num+1, mo_num !AV
Fock_matrix_tc_mo_tot(i,j) = 0.5d0*(Fock_matrix_tc_mo_alpha(i,j)+Fock_matrix_tc_mo_beta(i,j))&
- 0.5d0*(Fock_matrix_tc_mo_beta(i,j) - Fock_matrix_tc_mo_alpha(i,j))
enddo
enddo
do j = elec_alpha_num+1, mo_num
! F
do i = 1, elec_beta_num !VC
Fock_matrix_tc_mo_tot(i,j) = 0.5d0*(Fock_matrix_tc_mo_alpha(i,j)+Fock_matrix_tc_mo_beta(i,j))
enddo
! F-K/2
do i = elec_beta_num+1, elec_alpha_num !VA
Fock_matrix_tc_mo_tot(i,j) = 0.5d0*(Fock_matrix_tc_mo_alpha(i,j)+Fock_matrix_tc_mo_beta(i,j))&
- 0.5d0*(Fock_matrix_tc_mo_beta(i,j) - Fock_matrix_tc_mo_alpha(i,j))
enddo
! F+K
do i = elec_alpha_num+1, mo_num !VV
Fock_matrix_tc_mo_tot(i,j) = 0.5d0*(Fock_matrix_tc_mo_alpha(i,j)+Fock_matrix_tc_mo_beta(i,j)) &
+ (Fock_matrix_tc_mo_beta(i,j) - Fock_matrix_tc_mo_alpha(i,j))
enddo
enddo
if(three_body_h_tc) then
PROVIDE fock_a_tot_3e_bi_orth fock_b_tot_3e_bi_orth
! C-O
do j = 1, elec_beta_num
do i = elec_beta_num+1, elec_alpha_num
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))
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))
enddo
enddo
! C-V
do j = 1, elec_beta_num
do i = elec_alpha_num+1, mo_num
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))
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))
enddo
enddo
! O-V
do j = elec_beta_num+1, elec_alpha_num
do i = elec_alpha_num+1, mo_num
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))
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))
enddo
enddo
endif
endif
do i = 1, mo_num
Fock_matrix_tc_diag_mo_tot(i) = Fock_matrix_tc_mo_tot(i,i)
enddo
if(frozen_orb_scf)then
integer :: iorb,jorb
do i = 1, n_core_orb
iorb = list_core(i)
do j = 1, n_act_orb
jorb = list_act(j)
Fock_matrix_tc_mo_tot(iorb,jorb) = 0.d0
Fock_matrix_tc_mo_tot(jorb,iorb) = 0.d0
enddo
enddo
endif
if(no_oa_or_av_opt)then
do i = 1, n_act_orb
iorb = list_act(i)
do j = 1, n_inact_orb
jorb = list_inact(j)
Fock_matrix_tc_mo_tot(iorb,jorb) = 0.d0
Fock_matrix_tc_mo_tot(jorb,iorb) = 0.d0
enddo
do j = 1, n_virt_orb
jorb = list_virt(j)
Fock_matrix_tc_mo_tot(iorb,jorb) = 0.d0
Fock_matrix_tc_mo_tot(jorb,iorb) = 0.d0
enddo
do j = 1, n_core_orb
jorb = list_core(j)
Fock_matrix_tc_mo_tot(iorb,jorb) = 0.d0
Fock_matrix_tc_mo_tot(jorb,iorb) = 0.d0
enddo
enddo
endif
if(.not.bi_ortho .and. three_body_h_tc)then
Fock_matrix_tc_mo_tot += fock_3_mat
endif
!call wall_time(t1)
!print*, ' Wall time for Fock_matrix_tc_mo_tot =', t1-t0
END_PROVIDER