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quantum_package/plugins/MRPT/print_1h2p.irp.f

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program print_1h2p
implicit none
read_wf = .True.
touch read_wf
call routine
end
subroutine routine
implicit none
double precision,allocatable :: matrix_1h2p(:,:,:)
allocate (matrix_1h2p(N_det,N_det,N_states))
integer :: i,j,istate
do i = 1, N_det
do j = 1, N_det
do istate = 1, N_states
matrix_1h2p(i,j,istate) = 0.d0
enddo
enddo
enddo
if(.False.)then
call give_1h2p_contrib(matrix_1h2p)
double precision :: accu
accu = 0.d0
do i = 1, N_det
do j = 1, N_det
accu += matrix_1h2p(i,j,1) * psi_coef(i,1) * psi_coef(j,1)
enddo
enddo
print*, 'second order ', accu
endif
if(.True.)then
do i = 1, N_det
do j = 1, N_det
do istate = 1, N_states
matrix_1h2p(i,j,istate) = 0.d0
enddo
enddo
enddo
call give_1h2p_new(matrix_1h2p)
accu = 0.d0
do i = 1, N_det
do j = 1, N_det
accu += matrix_1h2p(i,j,1) * psi_coef(i,1) * psi_coef(j,1)
enddo
enddo
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endif
print*, 'third order ', accu
deallocate (matrix_1h2p)
end