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complex print_energy

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This commit is contained in:
Kevin Gasperich 2020-07-01 13:07:09 -05:00
parent 6a4659bc10
commit 10bcd38c45
1 changed files with 27 additions and 1 deletions
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26
src/tools/print_energy.irp.f
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@ -8,7 +8,11 @@ program print_energy
! psi_coef_sorted are the wave function stored in the |EZFIO| directory. ! psi_coef_sorted are the wave function stored in the |EZFIO| directory.
read_wf = .True. read_wf = .True.
touch read_wf touch read_wf
if (is_complex) then
call run_complex
else
call run call run
endif
end end
subroutine run subroutine run
@ -32,3 +36,25 @@ subroutine run
print *, E(i)/norm(i) print *, E(i)/norm(i)
enddo enddo
end end
subroutine run_complex
implicit none
integer :: i
complex*16 :: i_h_psi_array(n_states)
double precision :: e(n_states)
double precision :: norm(n_states)
e(:) = nuclear_repulsion
norm(:) = 0.d0
do i=1,n_det
call i_H_psi_complex(psi_det(1,1,i), psi_det, psi_coef_complex, N_int, N_det, &
size(psi_coef_complex,1), N_states, i_H_psi_array)
norm(:) += cdabs(psi_coef_complex(i,:))**2
E(:) += dble(i_h_psi_array(:) * dconjg(psi_coef_complex(i,:)))
enddo
print *, 'Energy:'
do i=1,N_states
print *, E(i)/norm(i)
enddo
end