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quantum_package/plugins/MRPT_Utils/MRPT_Utils.main.irp.f
2016-08-24 16:43:01 +02:00

61 lines
1.2 KiB
Fortran

program MRPT_Utils
implicit none
read_wf = .True.
touch read_wf
! call routine
! call routine_2
call routine_3
end
subroutine routine_3
implicit none
provide one_creation
end
subroutine routine_2
implicit none
integer :: i
do i = 1, n_core_inact_orb
print*,fock_core_inactive_total(i,1),fock_core_inactive(i)
enddo
double precision :: accu
accu = 0.d0
do i = 1, n_act_orb
integer :: j_act_orb
j_act_orb = list_act(i)
accu += one_body_dm_mo_alpha(j_act_orb,j_act_orb)
print*,one_body_dm_mo_alpha(j_act_orb,j_act_orb),one_body_dm_mo_beta(j_act_orb,j_act_orb)
enddo
print*,'accu = ',accu
end
subroutine routine
implicit none
integer :: i,j
integer :: orb, spin_exc
integer :: hole_particle
double precision, allocatable :: norm_out(:)
allocate(norm_out(N_states_diag))
orb = list_virt(10)
hole_particle = -1
spin_exc = 1
call apply_exc_to_psi(orb,hole_particle,spin_exc, &
norm_out,psi_det,psi_coef, n_det,psi_det_size,psi_det_size,N_states_diag)
do i = 1, N_det
if(psi_coef(i,1).ne.0.d0)then
print*, ''
call debug_det(psi_det(1,1,i),N_int)
print*, 'coef = ',psi_coef(i,1)
endif
enddo
print*,'norm_out = ',norm_out
deallocate(norm_out)
end