mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-10 21:53:29 +01:00
77 lines
3.0 KiB
Fortran
77 lines
3.0 KiB
Fortran
|
use bitmasks
|
||
|
BEGIN_PROVIDER [integer, exc_degree_per_selectors, (N_det_selectors)]
|
||
|
&BEGIN_PROVIDER [integer, double_index_selectors, (N_det_selectors)]
|
||
|
&BEGIN_PROVIDER [integer, n_double_selectors]
|
||
|
implicit none
|
||
|
BEGIN_DOC
|
||
|
! Degree of excitation respect to Hartree Fock for the wave function
|
||
|
! for the all the selectors determinants.
|
||
|
!
|
||
|
! double_index_selectors = list of the index of the double excitations
|
||
|
!
|
||
|
! n_double_selectors = number of double excitations in the selectors determinants
|
||
|
END_DOC
|
||
|
integer :: i,degree
|
||
|
n_double_selectors = 0
|
||
|
do i = 1, N_det_selectors
|
||
|
call get_excitation_degree(psi_selectors(1,1,i),ref_bitmask,degree,N_int)
|
||
|
exc_degree_per_selectors(i) = degree
|
||
|
if(degree==2)then
|
||
|
n_double_selectors += 1
|
||
|
double_index_selectors(n_double_selectors) =i
|
||
|
endif
|
||
|
enddo
|
||
|
END_PROVIDER
|
||
|
|
||
|
BEGIN_PROVIDER[double precision, coef_hf_selector]
|
||
|
&BEGIN_PROVIDER[double precision, inv_selectors_coef_hf]
|
||
|
&BEGIN_PROVIDER[double precision, inv_selectors_coef_hf_squared]
|
||
|
&BEGIN_PROVIDER[double precision, E_corr_per_selectors, (N_det_selectors)]
|
||
|
&BEGIN_PROVIDER[double precision, i_H_HF_per_selectors, (N_det_selectors)]
|
||
|
&BEGIN_PROVIDER[double precision, Delta_E_per_selector, (N_det_selectors)]
|
||
|
&BEGIN_PROVIDER[double precision, E_corr_double_only ]
|
||
|
&BEGIN_PROVIDER[double precision, E_corr_second_order ]
|
||
|
implicit none
|
||
|
BEGIN_DOC
|
||
|
! Correlation energy per determinant with respect to the Hartree-Fock determinant
|
||
|
! for the all the double excitations in the selectors determinants.
|
||
|
!
|
||
|
! E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
|
||
|
!
|
||
|
! E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||
|
!
|
||
|
! coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||
|
END_DOC
|
||
|
PROVIDE ref_bitmask_energy psi_selectors ref_bitmask N_int psi_selectors
|
||
|
integer :: i,degree
|
||
|
double precision :: hij,diag_H_mat_elem
|
||
|
E_corr_double_only = 0.d0
|
||
|
E_corr_second_order = 0.d0
|
||
|
do i = 1, N_det_selectors
|
||
|
if(exc_degree_per_selectors(i)==2)then
|
||
|
call i_H_j(ref_bitmask,psi_selectors(1,1,i),N_int,hij)
|
||
|
i_H_HF_per_selectors(i) = hij
|
||
|
E_corr_per_selectors(i) = psi_selectors_coef(i,1) * hij
|
||
|
E_corr_double_only += E_corr_per_selectors(i)
|
||
|
! E_corr_second_order += hij * hij /(ref_bitmask_energy - diag_H_mat_elem(psi_selectors(1,1,i),N_int))
|
||
|
elseif(exc_degree_per_selectors(i) == 0)then
|
||
|
coef_hf_selector = psi_selectors_coef(i,1)
|
||
|
E_corr_per_selectors(i) = -1000.d0
|
||
|
Delta_E_per_selector(i) = 0.d0
|
||
|
else
|
||
|
E_corr_per_selectors(i) = -1000.d0
|
||
|
endif
|
||
|
enddo
|
||
|
if (dabs(coef_hf_selector) > 1.d-8) then
|
||
|
inv_selectors_coef_hf = 1.d0/coef_hf_selector
|
||
|
inv_selectors_coef_hf_squared = inv_selectors_coef_hf * inv_selectors_coef_hf
|
||
|
else
|
||
|
inv_selectors_coef_hf = 0.d0
|
||
|
inv_selectors_coef_hf_squared = 0.d0
|
||
|
endif
|
||
|
do i = 1,n_double_selectors
|
||
|
E_corr_per_selectors(double_index_selectors(i)) *=inv_selectors_coef_hf
|
||
|
enddo
|
||
|
E_corr_double_only = E_corr_double_only * inv_selectors_coef_hf
|
||
|
END_PROVIDER
|