mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-14 01:53:55 +01:00
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)]
|
|
BEGIN_DOC
|
|
! Hamiltonian matrix expressed in the basis of all the
|
|
END_DOC
|
|
implicit none
|
|
integer :: i,j,istate,k,l
|
|
double precision :: accu,hij
|
|
do i = min_number_ionic,max_number_ionic
|
|
do j = min_number_ionic,max_number_ionic
|
|
accu = 0.d0
|
|
do istate = 1, N_states
|
|
do k = 1, ionic_index(i,0)
|
|
do l = 1, ionic_index(j,0)
|
|
hij = dressing_ref_hamiltonian(ionic_index(i,k),ionic_index(j,l),istate)
|
|
! accu += psi_ref_coef(ionic_index(i,k),istate) * normalization_factor_ionic(i,istate) * &
|
|
! psi_ref_coef(ionic_index(j,l),istate) * normalization_factor_ionic(j,istate) * hij
|
|
accu += psi_ref_coef_dressed(ionic_index(i,k),istate) * normalization_factor_ionic_dressed(i,istate) * &
|
|
psi_ref_coef_dressed(ionic_index(j,l),istate) * normalization_factor_ionic_dressed(j,istate) * hij
|
|
enddo
|
|
enddo
|
|
H_OVB_dressing(i,j,istate) = accu
|
|
enddo
|
|
enddo
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [double precision, H_OVB_total_dressed, (min_number_ionic:max_number_ionic, min_number_ionic:max_number_ionic, n_states)]
|
|
BEGIN_DOC
|
|
! Hamiltonian matrix expressed in the basis of all the
|
|
END_DOC
|
|
implicit none
|
|
integer :: i,j,istate
|
|
double precision :: accu,hij
|
|
do i = min_number_ionic,max_number_ionic
|
|
do j = min_number_ionic,max_number_ionic
|
|
do istate = 1, N_states
|
|
H_OVB_total_dressed(i,j,istate) = H_OVB_dressing(i,j,istate) + H_OVB_naked(i,j,istate)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [double precision, normalization_factor_ionic_dressed, (min_number_ionic:max_number_ionic, N_states) ]
|
|
implicit none
|
|
integer :: i,j,istate,k
|
|
double precision :: accu
|
|
do j = min_number_ionic, max_number_ionic
|
|
do istate = 1, N_states
|
|
accu = 0.d0
|
|
do k = 1, ionic_index(j,0)
|
|
accu += psi_ref_coef_dressed(ionic_index(j,k),istate) **2
|
|
enddo
|
|
normalization_factor_ionic_dressed(j,istate) = 1.d0/dsqrt(accu)
|
|
enddo
|
|
enddo
|
|
|
|
END_PROVIDER
|