mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 15:03:37 +01:00
55 lines
1.3 KiB
Fortran
55 lines
1.3 KiB
Fortran
subroutine print_energy_components()
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Prints the different components of the energy.
|
|
END_DOC
|
|
integer, save :: ifirst = 0
|
|
double precision :: Vee, Ven, Vnn, Vecp, T, f
|
|
integer :: i,j,k
|
|
|
|
Vnn = nuclear_repulsion
|
|
|
|
print *, 'Energy components'
|
|
print *, '================='
|
|
print *, ''
|
|
do k=1,N_states
|
|
|
|
Ven = 0.d0
|
|
Vecp = 0.d0
|
|
T = 0.d0
|
|
|
|
do j=1,mo_num
|
|
do i=1,mo_num
|
|
f = one_e_dm_mo_alpha(i,j,k) + one_e_dm_mo_beta(i,j,k)
|
|
Ven = Ven + f * mo_integrals_n_e(i,j)
|
|
Vecp = Vecp + f * mo_pseudo_integrals(i,j)
|
|
T = T + f * mo_kinetic_integrals(i,j)
|
|
enddo
|
|
enddo
|
|
Vee = psi_energy(k) - Ven - Vecp - T
|
|
|
|
if (ifirst == 0) then
|
|
ifirst = 1
|
|
print *, 'Vnn : Nucleus-Nucleus potential energy'
|
|
print *, 'Ven : Electron-Nucleus potential energy'
|
|
print *, 'Vee : Electron-Electron potential energy'
|
|
print *, 'Vecp : Potential energy of the pseudo-potentials'
|
|
print *, 'T : Electronic kinetic energy'
|
|
print *, ''
|
|
endif
|
|
|
|
print *, 'State ', k
|
|
print *, '---------'
|
|
print *, ''
|
|
print *, 'Vnn = ', Vnn
|
|
print *, 'Ven = ', Ven
|
|
print *, 'Vee = ', Vee
|
|
print *, 'Vecp = ', Vecp
|
|
print *, 'T = ', T
|
|
print *, ''
|
|
enddo
|
|
|
|
print *, ''
|
|
|
|
end
|