mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 19:43:32 +01:00
227 lines
5.6 KiB
Fortran
227 lines
5.6 KiB
Fortran
|
|
! ---
|
|
|
|
subroutine provide_all_three_ints_bi_ortho()
|
|
|
|
BEGIN_DOC
|
|
! routine that provides all necessary three-electron integrals
|
|
END_DOC
|
|
|
|
implicit none
|
|
double precision :: t1, t2
|
|
|
|
print *, ' start provide_all_three_ints_bi_ortho'
|
|
call wall_time(t1)
|
|
|
|
if(three_body_h_tc) then
|
|
|
|
if(three_e_3_idx_term) then
|
|
PROVIDE three_e_3_idx_direct_bi_ort three_e_3_idx_cycle_1_bi_ort three_e_3_idx_cycle_2_bi_ort
|
|
PROVIDE three_e_3_idx_exch23_bi_ort three_e_3_idx_exch13_bi_ort three_e_3_idx_exch12_bi_ort
|
|
endif
|
|
|
|
if(three_e_4_idx_term) then
|
|
PROVIDE three_e_4_idx_direct_bi_ort three_e_4_idx_cycle_1_bi_ort three_e_4_idx_exch23_bi_ort three_e_4_idx_exch13_bi_ort
|
|
endif
|
|
if(pure_three_body_h_tc)then
|
|
provide three_body_ints_bi_ort
|
|
endif
|
|
|
|
if(.not. double_normal_ord .and. three_e_5_idx_term) then
|
|
PROVIDE three_e_5_idx_direct_bi_ort
|
|
elseif(double_normal_ord .and. (.not. three_e_5_idx_term)) then
|
|
PROVIDE normal_two_body_bi_orth
|
|
endif
|
|
|
|
endif
|
|
|
|
call wall_time(t2)
|
|
print *, ' end provide_all_three_ints_bi_ortho after (min) = ', (t2-t1)/60.d0
|
|
|
|
return
|
|
end
|
|
|
|
! ---
|
|
|
|
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
|
|
|
|
PROVIDE pure_three_body_h_tc
|
|
|
|
hmono = 0.d0
|
|
htwoe = 0.d0
|
|
htot = 0.d0
|
|
hthree = 0.d0
|
|
|
|
call get_excitation_degree(key_i, key_j, degree, Nint)
|
|
|
|
if(.not.pure_three_body_h_tc) then
|
|
|
|
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
|
|
|
|
else
|
|
|
|
if(degree .gt. 3) 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)
|
|
else
|
|
call triple_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
|
|
endif
|
|
|
|
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
|
|
|
|
! ---
|
|
|
|
subroutine htilde_mu_mat_opt_bi_ortho_no_3e_both(key_j, key_i, Nint, hji,hij)
|
|
|
|
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) :: hji,hij
|
|
integer :: degree
|
|
|
|
hji = 0.d0
|
|
hij = 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,hji)
|
|
hij = hji
|
|
else if (degree == 1) then
|
|
call single_htilde_mu_mat_fock_bi_ortho_no_3e_both(Nint,key_j, key_i , hji,hij)
|
|
else if(degree == 2) then
|
|
call double_htilde_mu_mat_fock_bi_ortho_no_3e_both(Nint, key_j, key_i, hji,hij)
|
|
endif
|
|
|
|
if(degree==0) then
|
|
hji += nuclear_repulsion
|
|
hij += nuclear_repulsion
|
|
endif
|
|
|
|
end
|
|
|
|
! ---
|
|
|