mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-15 10:33:50 +01:00
106 lines
2.8 KiB
Fortran
106 lines
2.8 KiB
Fortran
|
subroutine htilde_mu_mat_opt_bi_ortho_tot(key_j, key_i, Nint, htot)
|
|||
|
|
implicit none
|
|||
|
|
BEGIN_DOC
|
|||
|
|
!
|
|||
|
|
! <key_j | H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
|
|||
|
|
!!
|
|||
|
|
! Returns the total matrix element
|
|||
|
|
!! WARNING !!
|
|||
|
|
!
|
|||
|
|
! Non hermitian !!
|
|||
|
|
!
|
|||
|
|
END_DOC
|
|||
|
|
|
|||
|
|
use bitmasks
|
|||
|
|
integer, intent(in) :: Nint
|
|||
|
|
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
|
|||
|
|
double precision, intent(out) :: htot
|
|||
|
|
double precision :: hmono, htwoe, hthree
|
|||
|
|
call htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree, htot)
|
|||
|
|
end
|
|||
|
|
subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree, htot)
|
|||
|
|
BEGIN_DOC
|
|||
|
|
!
|
|||
|
|
! <key_j | H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
|
|||
|
|
!!
|
|||
|
|
! Returns the detail of the matrix element in terms of single, two and three electron contribution.
|
|||
|
|
!! WARNING !!
|
|||
|
|
!
|
|||
|
|
! Non hermitian !!
|
|||
|
|
!
|
|||
|
|
END_DOC
|
|||
|
|
|
|||
|
|
use bitmasks
|
|||
|
|
|
|||
|
|
implicit none
|
|||
|
|
integer, intent(in) :: Nint
|
|||
|
|
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
|
|||
|
|
double precision, intent(out) :: hmono, htwoe, hthree, htot
|
|||
|
|
integer :: degree
|
|||
|
|
|
|||
|
|
hmono = 0.d0
|
|||
|
|
htwoe = 0.d0
|
|||
|
|
htot = 0.d0
|
|||
|
|
hthree = 0.D0
|
|||
|
|
|
|||
|
|
call get_excitation_degree(key_i, key_j, degree, Nint)
|
|||
|
|
if(degree.gt.2) return
|
|||
|
|
|
|||
|
|
if(degree == 0)then
|
|||
|
|
call diag_htilde_mu_mat_fock_bi_ortho (Nint, key_i, hmono, htwoe, hthree, htot)
|
|||
|
|
else if (degree == 1)then
|
|||
|
|
call single_htilde_mu_mat_fock_bi_ortho(Nint,key_j, key_i , hmono, htwoe, hthree, htot)
|
|||
|
|
else if(degree == 2)then
|
|||
|
|
call double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
|
|||
|
|
endif
|
|||
|
|
|
|||
|
|
if(degree==0) then
|
|||
|
|
htot += nuclear_repulsion
|
|||
|
|
endif
|
|||
|
|
|
|||
|
|
end
|
|||
|
|
|
|||
|
|
! ---
|
|||
|
|
|
|||
|
|
subroutine htilde_mu_mat_opt_bi_ortho_no_3e(key_j, key_i, Nint, htot)
|
|||
|
|
|
|||
|
|
BEGIN_DOC
|
|||
|
|
!
|
|||
|
|
! <key_j | H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
|
|||
|
|
!!
|
|||
|
|
! Returns the detail of the matrix element WITHOUT ANY CONTRIBUTION FROM THE THREE ELECTRON TERMS
|
|||
|
|
!! WARNING !!
|
|||
|
|
!
|
|||
|
|
! Non hermitian !!
|
|||
|
|
!
|
|||
|
|
END_DOC
|
|||
|
|
|
|||
|
|
use bitmasks
|
|||
|
|
|
|||
|
|
implicit none
|
|||
|
|
integer, intent(in) :: Nint
|
|||
|
|
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
|
|||
|
|
double precision, intent(out) :: htot
|
|||
|
|
integer :: degree
|
|||
|
|
|
|||
|
|
htot = 0.d0
|
|||
|
|
|
|||
|
|
call get_excitation_degree(key_i, key_j, degree, Nint)
|
|||
|
|
if(degree.gt.2) return
|
|||
|
|
|
|||
|
|
if(degree == 0)then
|
|||
|
|
call diag_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_i,htot)
|
|||
|
|
else if (degree == 1)then
|
|||
|
|
call single_htilde_mu_mat_fock_bi_ortho_no_3e(Nint,key_j, key_i , htot)
|
|||
|
|
else if(degree == 2)then
|
|||
|
|
call double_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_j, key_i, htot)
|
|||
|
|
endif
|
|||
|
|
|
|||
|
|
if(degree==0) then
|
|||
|
|
htot += nuclear_repulsion
|
|||
|
|
endif
|
|||
|
|
|
|||
|
|
end
|
|||
|
|
|
|||
|
|
! ---
|