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49 lines
1.4 KiB
Fortran
49 lines
1.4 KiB
Fortran
BEGIN_PROVIDER [ double precision, psi_energy_h_core, (N_states) ]
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implicit none
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integer :: i
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integer :: j,k
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double precision :: tmp(mo_num,mo_num),mono_ints(mo_num,mo_num)
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BEGIN_DOC
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! psi_energy_h_core = $\langle \Psi | h_{core} |\Psi \rangle$
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!
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! computed using the :c:data:`one_e_dm_mo_alpha` +
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! :c:data:`one_e_dm_mo_beta` and :c:data:`mo_one_e_integrals`
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END_DOC
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double precision :: accu
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psi_energy_h_core = 0.d0
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if (is_complex) then
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do i = 1, N_states
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do j = 1, mo_num
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do k = 1, mo_num
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psi_energy_h_core(i) += dble(mo_one_e_integrals_complex(k,j) * &
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(one_e_dm_mo_alpha_complex(j,k,i) + one_e_dm_mo_beta_complex(j,k,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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accu = 0.d0
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do j = 1, mo_num
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accu += dble(one_e_dm_mo_alpha_complex(j,j,i) + one_e_dm_mo_beta_complex(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_energy_h_core(i) = psi_energy_h_core(i) * accu
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enddo
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else
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do i = 1, N_states
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do j = 1, mo_num
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do k = 1, mo_num
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psi_energy_h_core(i) += mo_one_e_integrals(k,j) * (one_e_dm_mo_alpha(k,j,i) + one_e_dm_mo_beta(k,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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accu = 0.d0
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do j = 1, mo_num
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accu += one_e_dm_mo_alpha(j,j,i) + one_e_dm_mo_beta(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_energy_h_core(i) = psi_energy_h_core(i) * accu
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enddo
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endif
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END_PROVIDER
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