LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00
Code Releases Activity

Fixed print_energy

Browse Source
This commit is contained in:
Anthony Scemama 2020-07-14 15:23:53 +02:00
parent ebf49ce789
commit 25663a89cd
1 changed files with 8 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

13
src/tools/print_energy.irp.f
View File

@ -8,23 +8,26 @@ program print_energy
! psi_coef_sorted are the wave function stored in the |EZFIO| directory.
read_wf = .True.
touch read_wf
PROVIDE N_states
call run
end
subroutine run
implicit none
integer :: i
integer :: i,j
double precision :: i_H_psi_array(N_states)
double precision :: E(N_states)
double precision :: norm(N_states)
E(:) = nuclear_repulsion
norm(:) = 0.d0
E(1:N_states) = nuclear_repulsion
norm(1:N_states) = 0.d0
do i=1,N_det
call i_H_psi(psi_det(1,1,i), psi_det, psi_coef, N_int, N_det, &
size(psi_coef,1), N_states, i_H_psi_array)
norm(:) += psi_coef(i,:)**2
E(:) += i_H_psi_array(:) * psi_coef(i,:)
do j=1,N_states
norm(j) += psi_coef(i,j)*psi_coef(i,j)
E(j) += i_H_psi_array(j) * psi_coef(i,j)
enddo
enddo
print *, 'Energy:'