mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-11-07 22:53:42 +01:00
52 lines
1.0 KiB
Fortran
52 lines
1.0 KiB
Fortran
program print_2rdm
|
|
implicit none
|
|
BEGIN_DOC
|
|
! get the active part of the bielectronic energy on a given wave function.
|
|
!
|
|
! useful to test the active part of the spin trace 2 rdms
|
|
END_DOC
|
|
!no_vvvv_integrals = .True.
|
|
read_wf = .True.
|
|
!touch read_wf no_vvvv_integrals
|
|
!call routine
|
|
!call routine_bis
|
|
call print_grad
|
|
end
|
|
|
|
subroutine print_grad
|
|
implicit none
|
|
integer :: i
|
|
do i = 1, nMonoEx
|
|
if(dabs(gradvec2(i)).gt.1.d-5)then
|
|
print*,''
|
|
print*,i,gradvec2(i),excit(:,i)
|
|
endif
|
|
enddo
|
|
end
|
|
|
|
subroutine routine
|
|
integer :: i,j,k,l
|
|
integer :: ii,jj,kk,ll
|
|
double precision :: accu(4),twodm,thr,act_twodm2,integral,get_two_e_integral
|
|
thr = 1.d-10
|
|
|
|
|
|
accu = 0.d0
|
|
do ll = 1, n_act_orb
|
|
l = list_act(ll)
|
|
do kk = 1, n_act_orb
|
|
k = list_act(kk)
|
|
do jj = 1, n_act_orb
|
|
j = list_act(jj)
|
|
do ii = 1, n_act_orb
|
|
i = list_act(ii)
|
|
integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
|
|
accu(1) += state_av_act_2_rdm_spin_trace_mo(ii,jj,kk,ll) * integral
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
print*,'accu = ',accu(1)
|
|
|
|
end
|