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https://github.com/LCPQ/quantum_package
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60 lines
2.2 KiB
Fortran
60 lines
2.2 KiB
Fortran
BEGIN_PROVIDER [double precision, H_OVB_dressing, (min_number_ionic:max_number_ionic, min_number_ionic:max_number_ionic, n_states)]
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BEGIN_DOC
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! Hamiltonian matrix expressed in the basis of all the
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END_DOC
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implicit none
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integer :: i,j,istate,k,l
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double precision :: accu,hij
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do i = min_number_ionic,max_number_ionic
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do j = min_number_ionic,max_number_ionic
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accu = 0.d0
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do istate = 1, N_states
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do k = 1, ionic_index(i,0)
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do l = 1, ionic_index(j,0)
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hij = dressing_ref_hamiltonian(ionic_index(i,k),ionic_index(j,l),istate)
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! accu += psi_ref_coef(ionic_index(i,k),istate) * normalization_factor_ionic(i,istate) * &
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! psi_ref_coef(ionic_index(j,l),istate) * normalization_factor_ionic(j,istate) * hij
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accu += psi_ref_coef_dressed(ionic_index(i,k),istate) * normalization_factor_ionic_dressed(i,istate) * &
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psi_ref_coef_dressed(ionic_index(j,l),istate) * normalization_factor_ionic_dressed(j,istate) * hij
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enddo
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enddo
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H_OVB_dressing(i,j,istate) = accu
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, H_OVB_total_dressed, (min_number_ionic:max_number_ionic, min_number_ionic:max_number_ionic, n_states)]
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BEGIN_DOC
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! Hamiltonian matrix expressed in the basis of all the
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END_DOC
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implicit none
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integer :: i,j,istate
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double precision :: accu,hij
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do i = min_number_ionic,max_number_ionic
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do j = min_number_ionic,max_number_ionic
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do istate = 1, N_states
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H_OVB_total_dressed(i,j,istate) = H_OVB_dressing(i,j,istate) + H_OVB_naked(i,j,istate)
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, normalization_factor_ionic_dressed, (min_number_ionic:max_number_ionic, N_states) ]
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implicit none
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integer :: i,j,istate,k
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double precision :: accu
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do j = min_number_ionic, max_number_ionic
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do istate = 1, N_states
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accu = 0.d0
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do k = 1, ionic_index(j,0)
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accu += psi_ref_coef_dressed(ionic_index(j,k),istate) **2
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enddo
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normalization_factor_ionic_dressed(j,istate) = 1.d0/dsqrt(accu)
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enddo
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enddo
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END_PROVIDER
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