2019-01-25 11:39:31 +01:00
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BEGIN_PROVIDER [double precision, psi_dft_energy_kinetic, (N_states) ]
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&BEGIN_PROVIDER [double precision, psi_dft_energy_nuclear_elec, (N_states) ]
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&BEGIN_PROVIDER [double precision, psi_dft_energy_h_core, (N_states) ]
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implicit none
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BEGIN_DOC
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! kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+one_e_dm_mo_alpha_for_dft
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END_DOC
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integer :: i,j,istate
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double precision :: accu
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psi_dft_energy_kinetic = 0.d0
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psi_dft_energy_nuclear_elec = 0.d0
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do istate = 1, N_states
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do i = 1, mo_num
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do j = 1, mo_num
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psi_dft_energy_kinetic(istate) += ( one_e_dm_mo_alpha_for_dft(j,i,istate)+one_e_dm_mo_beta_for_dft(j,i,istate)) * mo_kinetic_integrals(j,i)
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psi_dft_energy_nuclear_elec(istate) += ( one_e_dm_mo_alpha_for_dft(j,i,istate)+one_e_dm_mo_beta_for_dft(j,i,istate)) * mo_integrals_n_e(j,i)
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enddo
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enddo
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enddo
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do i = 1, N_states
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2019-03-08 16:14:43 +01:00
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accu = 0.d0
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2019-01-25 11:39:31 +01:00
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do j = 1, mo_num
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accu += one_e_dm_mo_alpha_for_dft(j,j,i) + one_e_dm_mo_beta_for_dft(j,j,i)
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enddo
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accu = (elec_alpha_num + elec_beta_num ) / accu
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psi_dft_energy_kinetic(i) = psi_dft_energy_kinetic(i) * accu
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psi_dft_energy_nuclear_elec(i) = psi_dft_energy_nuclear_elec(i) * accu
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psi_dft_energy_h_core(i) = psi_dft_energy_nuclear_elec(i) + psi_dft_energy_kinetic(i)
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enddo
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END_PROVIDER
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