2019-06-05 16:12:04 +02:00
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subroutine print_energy_components()
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implicit none
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BEGIN_DOC
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! Prints the different components of the energy.
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END_DOC
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integer, save :: ifirst = 0
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double precision :: Vee, Ven, Vnn, Vecp, T, f
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2020-03-06 18:09:29 +01:00
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complex*16 :: fc
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2020-03-24 22:43:04 +01:00
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integer :: i,j,k,kk
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2019-06-05 16:12:04 +02:00
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Vnn = nuclear_repulsion
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print *, 'Energy components'
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print *, '================='
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print *, ''
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do k=1,N_states
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Ven = 0.d0
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Vecp = 0.d0
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T = 0.d0
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2020-02-28 01:46:22 +01:00
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if (is_complex) then
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2020-03-24 22:43:04 +01:00
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do kk=1,kpt_num
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do j=1,mo_num_per_kpt
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do i=1,mo_num_per_kpt
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!fc = one_e_dm_mo_alpha_complex(i,j,k) + one_e_dm_mo_beta_complex(i,j,k)
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!Ven = Ven + dble(fc * mo_integrals_n_e_complex(j,i))
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!Vecp = Vecp + dble(fc * mo_pseudo_integrals_complex(j,i))
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!T = T + dble(fc * mo_kinetic_integrals_complex(j,i))
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fc = one_e_dm_mo_alpha_kpts(i,j,kk,k) + one_e_dm_mo_beta_kpts(i,j,kk,k)
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Ven = Ven + dble(fc * mo_integrals_n_e_kpts(j,i,kk))
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Vecp = Vecp + dble(fc * mo_pseudo_integrals_kpts(j,i,kk))
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T = T + dble(fc * mo_kinetic_integrals_kpts(j,i,kk))
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enddo
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2020-02-28 01:46:22 +01:00
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enddo
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2019-06-05 16:12:04 +02:00
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enddo
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2020-02-28 01:46:22 +01:00
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else
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do j=1,mo_num
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do i=1,mo_num
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f = one_e_dm_mo_alpha(i,j,k) + one_e_dm_mo_beta(i,j,k)
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Ven = Ven + f * mo_integrals_n_e(i,j)
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Vecp = Vecp + f * mo_pseudo_integrals(i,j)
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T = T + f * mo_kinetic_integrals(i,j)
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enddo
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enddo
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endif
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2019-06-05 16:12:04 +02:00
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Vee = psi_energy(k) - Ven - Vecp - T
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if (ifirst == 0) then
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ifirst = 1
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print *, 'Vnn : Nucleus-Nucleus potential energy'
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print *, 'Ven : Electron-Nucleus potential energy'
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print *, 'Vee : Electron-Electron potential energy'
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print *, 'Vecp : Potential energy of the pseudo-potentials'
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print *, 'T : Electronic kinetic energy'
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print *, ''
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endif
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print *, 'State ', k
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print *, '---------'
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print *, ''
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print *, 'Vnn = ', Vnn
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print *, 'Ven = ', Ven
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print *, 'Vee = ', Vee
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print *, 'Vecp = ', Vecp
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print *, 'T = ', T
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print *, ''
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enddo
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print *, ''
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end
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