mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-19 03:37:08 +02:00
166 lines
5.3 KiB
Fortran
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
|
|
|