mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 19:13:29 +01:00
244 lines
5.2 KiB
Fortran
244 lines
5.2 KiB
Fortran
|
||
! --
|
||
|
||
subroutine hmat_bi_ortho(key_j, key_i, Nint, hmono, htwoe, htot)
|
||
|
||
BEGIN_DOC
|
||
!
|
||
! < key_j | H | key_i > where | key_j > is developed on the LEFT basis and | key_i > is developed on the RIGHT basis
|
||
!
|
||
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, htot
|
||
|
||
integer :: degree
|
||
|
||
hmono = 0.d0
|
||
htwoe = 0.d0
|
||
htot = 0.d0
|
||
|
||
call get_excitation_degree(key_i, key_j, degree, Nint)
|
||
if(degree .gt. 2) return
|
||
|
||
if(degree == 0) then
|
||
|
||
call diag_hmat_bi_ortho(Nint, key_i, hmono, htwoe)
|
||
htot = htot + nuclear_repulsion
|
||
|
||
else if (degree == 1) then
|
||
|
||
call single_hmat_bi_ortho(Nint, key_j, key_i, hmono, htwoe)
|
||
|
||
else if(degree == 2) then
|
||
|
||
call double_hmat_bi_ortho(Nint, key_j, key_i, hmono, htwoe)
|
||
|
||
endif
|
||
|
||
htot += hmono + htwoe
|
||
|
||
return
|
||
end subroutine hmat_bi_ortho
|
||
|
||
! ---
|
||
|
||
subroutine diag_hmat_bi_ortho(Nint, key_i, hmono, htwoe)
|
||
|
||
use bitmasks
|
||
|
||
implicit none
|
||
|
||
integer, intent(in) :: Nint
|
||
integer(bit_kind), intent(in) :: key_i(Nint,2)
|
||
double precision, intent(out) :: hmono, htwoe
|
||
|
||
integer :: occ(Nint*bit_kind_size,2)
|
||
integer :: Ne(2), i, j, ii, jj, ispin, jspin
|
||
|
||
hmono = 0.d0
|
||
htwoe = 0.d0
|
||
|
||
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
|
||
|
||
do ispin = 1, 2
|
||
do i = 1, Ne(ispin)
|
||
ii = occ(i,ispin)
|
||
hmono += mo_bi_ortho_one_e(ii,ii)
|
||
enddo
|
||
enddo
|
||
|
||
! alpha/beta two-body
|
||
ispin = 1
|
||
jspin = 2
|
||
do i = 1, Ne(ispin) ! electron 1
|
||
ii = occ(i,ispin)
|
||
do j = 1, Ne(jspin) ! electron 2
|
||
jj = occ(j,jspin)
|
||
htwoe += mo_bi_ortho_coul_e(jj,ii,jj,ii)
|
||
enddo
|
||
enddo
|
||
|
||
! alpha/alpha two-body
|
||
do i = 1, Ne(ispin)
|
||
ii = occ(i,ispin)
|
||
do j = i+1, Ne(ispin)
|
||
jj = occ(j,ispin)
|
||
htwoe += mo_bi_ortho_coul_e(ii,jj,ii,jj) - mo_bi_ortho_coul_e(ii,jj,jj,ii)
|
||
enddo
|
||
enddo
|
||
|
||
! beta/beta two-body
|
||
do i = 1, Ne(jspin)
|
||
ii = occ(i,jspin)
|
||
do j = i+1, Ne(jspin)
|
||
jj = occ(j,jspin)
|
||
htwoe += mo_bi_ortho_coul_e(ii,jj,ii,jj) - mo_bi_ortho_coul_e(ii,jj,jj,ii)
|
||
enddo
|
||
enddo
|
||
|
||
return
|
||
end subroutine diag_hmat_bi_ortho
|
||
|
||
! ---
|
||
|
||
subroutine single_hmat_bi_ortho(Nint, key_j, key_i, hmono, htwoe)
|
||
|
||
BEGIN_DOC
|
||
!
|
||
! < key_j | H | key_i > for single excitation
|
||
!
|
||
END_DOC
|
||
|
||
use bitmasks
|
||
|
||
implicit none
|
||
|
||
integer, intent(in) :: Nint
|
||
integer(bit_kind), intent(in) :: key_j(Nint,2), key_i(Nint,2)
|
||
double precision, intent(out) :: hmono, htwoe
|
||
|
||
integer :: occ(Nint*bit_kind_size,2)
|
||
integer :: Ne(2), i, j, ii, ispin, jspin
|
||
integer :: degree,exc(0:2,2,2)
|
||
integer :: h1, p1, h2, p2, s1, s2
|
||
integer :: other_spin(2)
|
||
double precision :: phase
|
||
|
||
other_spin(1) = 2
|
||
other_spin(2) = 1
|
||
|
||
hmono = 0.d0
|
||
htwoe = 0.d0
|
||
|
||
call get_excitation_degree(key_i, key_j, degree, Nint)
|
||
if(degree .ne. 1) then
|
||
return
|
||
endif
|
||
|
||
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
|
||
|
||
call get_single_excitation(key_i, key_j, exc, phase, Nint)
|
||
call decode_exc(exc, 1, h1, p1, h2, p2, s1, s2)
|
||
|
||
hmono = mo_bi_ortho_one_e(p1,h1) * phase
|
||
|
||
! alpha/beta two-body
|
||
ispin = other_spin(s1)
|
||
if(s1 == 1) then
|
||
|
||
! single alpha
|
||
do i = 1, Ne(ispin) ! electron 2
|
||
ii = occ(i,ispin)
|
||
htwoe += mo_bi_ortho_coul_e(ii,p1,ii,h1)
|
||
enddo
|
||
|
||
else
|
||
|
||
! single beta
|
||
do i = 1, Ne(ispin) ! electron 1
|
||
ii = occ(i,ispin)
|
||
htwoe += mo_bi_ortho_coul_e(p1,ii,h1,ii)
|
||
enddo
|
||
|
||
endif
|
||
|
||
! same spin two-body
|
||
do i = 1, Ne(s1)
|
||
ii = occ(i,s1)
|
||
! ( h1 p1 |ii ii ) - ( h1 ii | p1 ii )
|
||
htwoe += mo_bi_ortho_coul_e(ii,p1,ii,h1) - mo_bi_ortho_coul_e(p1,ii,ii,h1)
|
||
enddo
|
||
|
||
htwoe *= phase
|
||
|
||
end subroutine single_hmat_bi_ortho
|
||
|
||
! ---
|
||
|
||
subroutine double_hmat_bi_ortho(Nint, key_j, key_i, hmono, htwoe)
|
||
|
||
BEGIN_DOC
|
||
!
|
||
! < key_j | H | key_i> for double excitation
|
||
!
|
||
END_DOC
|
||
|
||
use bitmasks
|
||
|
||
implicit none
|
||
|
||
integer, intent(in) :: Nint
|
||
integer(bit_kind), intent(in) :: key_j(Nint,2), key_i(Nint,2)
|
||
double precision, intent(out) :: hmono, htwoe
|
||
|
||
integer :: occ(Nint*bit_kind_size,2)
|
||
integer :: Ne(2), i, j, ii, ispin, jspin
|
||
integer :: degree,exc(0:2,2,2)
|
||
integer :: h1, p1, h2, p2, s1, s2
|
||
integer :: other_spin(2)
|
||
double precision :: phase
|
||
|
||
other_spin(1) = 2
|
||
other_spin(2) = 1
|
||
|
||
call get_excitation_degree(key_i, key_j, degree, Nint)
|
||
|
||
hmono = 0.d0
|
||
htwoe = 0.d0
|
||
|
||
if(degree .ne. 2) then
|
||
return
|
||
endif
|
||
|
||
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
|
||
|
||
call get_double_excitation(key_i, key_j, exc, phase, Nint)
|
||
call decode_exc(exc, 2, h1, p1, h2, p2, s1, s2)
|
||
|
||
if(s1 .ne. s2) then
|
||
|
||
htwoe = mo_bi_ortho_coul_e(p2,p1,h2,h1)
|
||
|
||
else
|
||
|
||
! same spin two-body
|
||
|
||
! direct terms exchange terms
|
||
htwoe = mo_bi_ortho_coul_e(p2,p1,h2,h1) - mo_bi_ortho_coul_e(p1,p2,h2,h1)
|
||
|
||
endif
|
||
|
||
htwoe *= phase
|
||
|
||
end subroutine double_hmat_bi_ortho
|
||
|
||
! ---
|
||
|
||
|