mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-13 17:43:55 +01:00
72 lines
2.2 KiB
Fortran
72 lines
2.2 KiB
Fortran
subroutine i_H_psi_pert_new_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,coef_pert)
|
|
use bitmasks
|
|
implicit none
|
|
integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate,idx_key(Ndet), N_minilist
|
|
integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
|
|
integer(bit_kind), intent(in) :: key(Nint,2)
|
|
double precision, intent(in) :: coef(Ndet_max,Nstate)
|
|
double precision, intent(out) :: i_H_psi_array(Nstate)
|
|
double precision, intent(out) :: coef_pert
|
|
|
|
integer :: idx(0:Ndet)
|
|
|
|
integer :: i, ii,j, i_in_key, i_in_coef
|
|
double precision :: phase
|
|
integer :: exc(0:2,2,2)
|
|
double precision :: hij
|
|
double precision :: delta_e_final
|
|
double precision :: hjj
|
|
BEGIN_DOC
|
|
! Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
|
|
!
|
|
! Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
|
|
! is connected. The |J> are searched in short pre-computed lists.
|
|
END_DOC
|
|
|
|
ASSERT (Nint > 0)
|
|
ASSERT (N_int == Nint)
|
|
ASSERT (Nstate > 0)
|
|
ASSERT (Ndet > 0)
|
|
ASSERT (Ndet_max >= Ndet)
|
|
i_H_psi_array = 0.d0
|
|
coef_pert = 0.d0
|
|
|
|
call filter_connected_i_H_psi0(keys,key,Nint,N_minilist,idx)
|
|
double precision :: coef_array(Nstate)
|
|
if (Nstate == 1) then
|
|
|
|
do ii=1,idx(0)
|
|
i_in_key = idx(ii)
|
|
i_in_coef = idx_key(idx(ii))
|
|
!DIR$ FORCEINLINE
|
|
call i_H_j(keys(1,1,i_in_key),key,Nint,hij)
|
|
i_H_psi_array(1) = i_H_psi_array(1) + coef(i_in_coef,1)*hij
|
|
do i = 1, Nstate
|
|
coef_array(i) = coef(i_in_coef,i)
|
|
enddo
|
|
call get_delta_e_dyall(keys(1,1,i_in_key),key,coef_array,hij,delta_e_final)
|
|
|
|
coef_pert += coef(i_in_coef,1)*hij / delta_e_final
|
|
enddo
|
|
if (coef_pert * i_H_psi_array(1) > 0.d0)then
|
|
print*, coef_pert * i_H_psi_array(1)
|
|
endif
|
|
|
|
else
|
|
|
|
do ii=1,idx(0)
|
|
i_in_key = idx(ii)
|
|
i_in_coef = idx_key(idx(ii))
|
|
!DIR$ FORCEINLINE
|
|
call i_H_j(keys(1,1,i_in_key),key,Nint,hij)
|
|
i_H_psi_array(1) = i_H_psi_array(1) + coef(i_in_coef,1)*hij
|
|
do j = 1, Nstate
|
|
i_H_psi_array(j) = i_H_psi_array(j) + coef(i_in_coef,j)*hij
|
|
enddo
|
|
enddo
|
|
|
|
endif
|
|
|
|
end
|
|
|