194 lines
6.7 KiB
Fortran
194 lines
6.7 KiB
Fortran
subroutine contrib_1h2p_dm_based(accu)
|
|
implicit none
|
|
integer :: i_i,i_r,i_v,i_a,i_b
|
|
integer :: i,r,v,a,b
|
|
integer :: ispin,jspin
|
|
integer :: istate
|
|
double precision, intent(out) :: accu(N_states)
|
|
double precision :: active_int(n_act_orb,2)
|
|
double precision :: delta_e(n_act_orb,2,N_states)
|
|
double precision :: get_mo_bielec_integral
|
|
accu = 0.d0
|
|
!do i_i = 1, 1
|
|
do i_i = 1, n_inact_orb
|
|
i = list_inact(i_i)
|
|
! do i_r = 1, 1
|
|
do i_r = 1, n_virt_orb
|
|
r = list_virt(i_r)
|
|
! do i_v = 1, 1
|
|
do i_v = 1, n_virt_orb
|
|
v = list_virt(i_v)
|
|
do i_a = 1, n_act_orb
|
|
a = list_act(i_a)
|
|
active_int(i_a,1) = get_mo_bielec_integral(i,a,r,v,mo_integrals_map) ! direct
|
|
active_int(i_a,2) = get_mo_bielec_integral(i,a,v,r,mo_integrals_map) ! exchange
|
|
do istate = 1, N_states
|
|
do jspin=1, 2
|
|
delta_e(i_a,jspin,istate) = one_anhil(i_a,jspin,istate) &
|
|
- fock_virt_total_spin_trace(r,istate) &
|
|
- fock_virt_total_spin_trace(v,istate) &
|
|
+ fock_core_inactive_total_spin_trace(i,istate)
|
|
delta_e(i_a,jspin,istate) = 1.d0/delta_e(i_a,jspin,istate)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
do i_a = 1, n_act_orb
|
|
a = list_act(i_a)
|
|
do i_b = 1, n_act_orb
|
|
! do i_b = i_a, i_a
|
|
b = list_act(i_b)
|
|
do ispin = 1, 2 ! spin of (i --> r)
|
|
do jspin = 1, 2 ! spin of (a --> v)
|
|
if(ispin == jspin .and. r.le.v)cycle ! condition not to double count
|
|
do istate = 1, N_states
|
|
if(ispin == jspin)then
|
|
accu(istate) += (active_int(i_a,1) - active_int(i_a,2)) * one_body_dm_mo_spin_index(a,b,istate,ispin) &
|
|
* (active_int(i_b,1) - active_int(i_b,2)) &
|
|
* delta_e(i_a,jspin,istate)
|
|
else
|
|
accu(istate) += active_int(i_a,1) * one_body_dm_mo_spin_index(a,b,istate,ispin) * delta_e(i_a,ispin,istate) &
|
|
* active_int(i_b,1)
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
|
|
end
|
|
|
|
subroutine contrib_2h1p_dm_based(accu)
|
|
implicit none
|
|
integer :: i_i,i_j,i_v,i_a,i_b
|
|
integer :: i,j,v,a,b
|
|
integer :: ispin,jspin
|
|
integer :: istate
|
|
double precision, intent(out) :: accu(N_states)
|
|
double precision :: active_int(n_act_orb,2)
|
|
double precision :: delta_e(n_act_orb,2,N_states)
|
|
double precision :: get_mo_bielec_integral
|
|
accu = 0.d0
|
|
do i_i = 1, n_inact_orb
|
|
i = list_inact(i_i)
|
|
do i_j = 1, n_inact_orb
|
|
j = list_inact(i_j)
|
|
do i_v = 1, n_virt_orb
|
|
v = list_virt(i_v)
|
|
do i_a = 1, n_act_orb
|
|
a = list_act(i_a)
|
|
active_int(i_a,1) = get_mo_bielec_integral(i,j,v,a,mo_integrals_map) ! direct
|
|
active_int(i_a,2) = get_mo_bielec_integral(i,j,a,v,mo_integrals_map) ! exchange
|
|
do istate = 1, N_states
|
|
do jspin=1, 2
|
|
! delta_e(i_a,jspin,istate) =
|
|
!
|
|
delta_e(i_a,jspin,istate) = one_creat(i_a,jspin,istate) - fock_virt_total_spin_trace(v,istate) &
|
|
+ fock_core_inactive_total_spin_trace(i,istate) &
|
|
+ fock_core_inactive_total_spin_trace(j,istate)
|
|
delta_e(i_a,jspin,istate) = 1.d0/delta_e(i_a,jspin,istate)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
do i_a = 1, n_act_orb
|
|
a = list_act(i_a)
|
|
do i_b = 1, n_act_orb
|
|
! do i_b = i_a, i_a
|
|
b = list_act(i_b)
|
|
do ispin = 1, 2 ! spin of (i --> v)
|
|
do jspin = 1, 2 ! spin of (j --> a)
|
|
if(ispin == jspin .and. i.le.j)cycle ! condition not to double count
|
|
do istate = 1, N_states
|
|
if(ispin == jspin)then
|
|
accu(istate) += (active_int(i_a,1) - active_int(i_a,2)) * one_body_dm_dagger_mo_spin_index(a,b,istate,ispin) &
|
|
* (active_int(i_b,1) - active_int(i_b,2)) &
|
|
* delta_e(i_a,jspin,istate)
|
|
else
|
|
accu(istate) += active_int(i_a,1) * one_body_dm_dagger_mo_spin_index(a,b,istate,ispin) * delta_e(i_a,ispin,istate) &
|
|
* active_int(i_b,1)
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
|
|
end
|
|
|
|
|
|
!subroutine contrib_2p_dm_based(accu)
|
|
!implicit none
|
|
!integer :: i_r,i_v,i_a,i_b,i_c,i_d
|
|
!integer :: r,v,a,b,c,d
|
|
!integer :: ispin,jspin
|
|
!integer :: istate
|
|
!double precision, intent(out) :: accu(N_states)
|
|
!double precision :: active_int(n_act_orb,n_act_orb,2)
|
|
!double precision :: delta_e(n_act_orb,n_act_orb,2,2,N_states)
|
|
!double precision :: get_mo_bielec_integral
|
|
!accu = 0.d0
|
|
!do i_r = 1, n_virt_orb
|
|
! r = list_virt(i_r)
|
|
! do i_v = 1, n_virt_orb
|
|
! v = list_virt(i_v)
|
|
! do i_a = 1, n_act_orb
|
|
! a = list_act(i_a)
|
|
! do i_b = 1, n_act_orb
|
|
! b = list_act(i_b)
|
|
! active_int(i_a,i_b,1) = get_mo_bielec_integral(a,b,r,v,mo_integrals_map) ! direct
|
|
! active_int(i_a,i_b,2) = get_mo_bielec_integral(a,b,v,r,mo_integrals_map) ! direct
|
|
! do istate = 1, N_states
|
|
! do jspin=1, 2 ! spin of i_a
|
|
! do ispin = 1, 2 ! spin of i_b
|
|
! delta_e(i_a,i_b,jspin,ispin,istate) = two_anhil(i_a,i_b,jspin,ispin,istate) &
|
|
! - fock_virt_total_spin_trace(r,istate) &
|
|
! - fock_virt_total_spin_trace(v,istate)
|
|
! delta_e(i_a,i_b,jspin,ispin,istate) = 1.d0/delta_e(i_a,i_b,jspin,ispin,istate)
|
|
! enddo
|
|
! enddo
|
|
! enddo
|
|
! enddo
|
|
! enddo
|
|
! ! diagonal terms
|
|
! do i_a = 1, n_act_orb
|
|
! a = list_act(i_a)
|
|
! do i_b = 1, n_act_orb
|
|
! b = list_act(i_b)
|
|
! do ispin = 1, 2 ! spin of (a --> r)
|
|
! do jspin = 1, 2 ! spin of (b --> v)
|
|
! if(ispin == jspin .and. r.le.v)cycle ! condition not to double count
|
|
! if(ispin == jspin .and. a.le.b)cycle ! condition not to double count
|
|
! do istate = 1, N_states
|
|
! if(ispin == jspin)then
|
|
! double precision :: contrib_spin
|
|
! if(ispin == 1)then
|
|
! contrib_spin = two_body_dm_aa_diag_act(i_a,i_b)
|
|
! else
|
|
! contrib_spin = two_body_dm_bb_diag_act(i_a,i_b)
|
|
! endif
|
|
! accu(istate) += (active_int(i_a,i_b,1) - active_int(i_a,i_b,2)) * contrib_spin &
|
|
! * (active_int(i_a,i_b,1) - active_int(i_a,i_b,2)) &
|
|
! * delta_e(i_a,i_b,ispin,jspin,istate)
|
|
! else
|
|
! accu(istate) += 0.5d0 * active_int(i_a,i_b,1) * two_body_dm_ab_diag_act(i_a,i_b) * delta_e(i_a,i_b,ispin,jspin,istate) &
|
|
! * active_int(i_a,i_b,1)
|
|
! endif
|
|
! enddo
|
|
! enddo
|
|
! enddo
|
|
! enddo
|
|
! enddo
|
|
! enddo
|
|
! enddo
|
|
|
|
|
|
!end
|
|
|