mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-11 10:21:31 +02:00
283 lines
8.8 KiB
Fortran
283 lines
8.8 KiB
Fortran
|
|
! ---
|
|
|
|
subroutine diag_htilde_three_body_ints_bi_ort_slow(Nint, key_i, hthree)
|
|
|
|
BEGIN_DOC
|
|
! diagonal element of htilde ONLY FOR THREE-BODY TERMS WITH BI ORTHONORMAL ORBITALS
|
|
END_DOC
|
|
|
|
use bitmasks
|
|
|
|
implicit none
|
|
integer, intent(in) :: Nint
|
|
integer(bit_kind), intent(in) :: key_i(Nint,2)
|
|
double precision, intent(out) :: hthree
|
|
integer :: occ(Nint*bit_kind_size,2)
|
|
integer :: Ne(2),i,j,ii,jj,ispin,jspin,m,mm
|
|
integer(bit_kind) :: key_i_core(Nint,2)
|
|
double precision :: direct_int, exchange_int, ref
|
|
double precision, external :: sym_3_e_int_from_6_idx_tensor
|
|
double precision, external :: three_e_diag_parrallel_spin
|
|
|
|
PROVIDE mo_l_coef mo_r_coef
|
|
|
|
if(core_tc_op) then
|
|
do i = 1, Nint
|
|
key_i_core(i,1) = xor(key_i(i,1), core_bitmask(i,1))
|
|
key_i_core(i,2) = xor(key_i(i,2), core_bitmask(i,2))
|
|
enddo
|
|
call bitstring_to_list_ab(key_i_core, occ, Ne, Nint)
|
|
else
|
|
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
|
|
endif
|
|
|
|
hthree = 0.d0
|
|
|
|
if((Ne(1)+Ne(2)) .ge. 3) then
|
|
|
|
! alpha/alpha/beta three-body
|
|
do i = 1, Ne(1)
|
|
ii = occ(i,1)
|
|
do j = i+1, Ne(1)
|
|
jj = occ(j,1)
|
|
do m = 1, Ne(2)
|
|
mm = occ(m,2)
|
|
!direct_int = three_body_ints_bi_ort(mm,jj,ii,mm,jj,ii) !uses the 6-idx tensor
|
|
!exchange_int = three_body_ints_bi_ort(mm,jj,ii,mm,ii,jj) !uses the 6-idx tensor
|
|
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,ii) !uses 3-idx tensor
|
|
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,ii) !uses 3-idx tensor
|
|
hthree += direct_int - exchange_int
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
! beta/beta/alpha three-body
|
|
do i = 1, Ne(2)
|
|
ii = occ(i,2)
|
|
do j = i+1, Ne(2)
|
|
jj = occ(j,2)
|
|
do m = 1, Ne(1)
|
|
mm = occ(m,1)
|
|
!direct_int = three_body_ints_bi_ort(mm,jj,ii,mm,jj,ii) !uses the 6-idx tensor
|
|
!exchange_int = three_body_ints_bi_ort(mm,jj,ii,mm,ii,jj) !uses the 6-idx tensor
|
|
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,ii)
|
|
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,ii)
|
|
hthree += direct_int - exchange_int
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
! alpha/alpha/alpha three-body
|
|
do i = 1, Ne(1)
|
|
ii = occ(i,1) ! 1
|
|
do j = i+1, Ne(1)
|
|
jj = occ(j,1) ! 2
|
|
do m = j+1, Ne(1)
|
|
mm = occ(m,1) ! 3
|
|
!hthree += sym_3_e_int_from_6_idx_tensor(mm,jj,ii,mm,jj,ii) !uses the 6 idx tensor
|
|
hthree += three_e_diag_parrallel_spin(mm,jj,ii) !uses only 3-idx tensors
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
! beta/beta/beta three-body
|
|
do i = 1, Ne(2)
|
|
ii = occ(i,2) ! 1
|
|
do j = i+1, Ne(2)
|
|
jj = occ(j,2) ! 2
|
|
do m = j+1, Ne(2)
|
|
mm = occ(m,2) ! 3
|
|
!hthree += sym_3_e_int_from_6_idx_tensor(mm,jj,ii,mm,jj,ii) !uses the 6 idx tensor
|
|
hthree += three_e_diag_parrallel_spin(mm,jj,ii) !uses only 3-idx tensors
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
endif
|
|
|
|
end
|
|
|
|
! ---
|
|
|
|
subroutine single_htilde_three_body_ints_bi_ort_slow(Nint, key_j, key_i, hthree)
|
|
|
|
BEGIN_DOC
|
|
! <key_j |H_tilde | key_i> for single excitation ONLY FOR THREE-BODY TERMS WITH BI ORTHONORMAL ORBITALS
|
|
!!
|
|
!! WARNING !!
|
|
!
|
|
! Non hermitian !!
|
|
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) :: hthree
|
|
integer :: occ(Nint*bit_kind_size,2)
|
|
integer :: Ne(2),i,j,ii,jj,ispin,jspin,k,kk
|
|
integer :: degree,exc(0:2,2,2)
|
|
integer :: h1, p1, h2, p2, s1, s2
|
|
double precision :: direct_int,phase,exchange_int,three_e_single_parrallel_spin
|
|
double precision :: sym_3_e_int_from_6_idx_tensor
|
|
integer :: other_spin(2)
|
|
integer(bit_kind) :: key_j_core(Nint,2),key_i_core(Nint,2)
|
|
|
|
other_spin(1) = 2
|
|
other_spin(2) = 1
|
|
|
|
|
|
hthree = 0.d0
|
|
call get_excitation_degree(key_i,key_j,degree,Nint)
|
|
if(degree.ne.1)then
|
|
return
|
|
endif
|
|
if(core_tc_op)then
|
|
do i = 1, Nint
|
|
key_i_core(i,1) = xor(key_i(i,1),core_bitmask(i,1))
|
|
key_i_core(i,2) = xor(key_i(i,2),core_bitmask(i,2))
|
|
key_j_core(i,1) = xor(key_j(i,1),core_bitmask(i,1))
|
|
key_j_core(i,2) = xor(key_j(i,2),core_bitmask(i,2))
|
|
enddo
|
|
call bitstring_to_list_ab(key_i_core, occ, Ne, Nint)
|
|
else
|
|
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
|
|
endif
|
|
|
|
call get_single_excitation(key_i, key_j, exc, phase, Nint)
|
|
call decode_exc(exc, 1, h1, p1, h2, p2, s1, s2)
|
|
|
|
! alpha/alpha/beta three-body
|
|
! print*,'IN SLAT RULES'
|
|
if(Ne(1)+Ne(2).ge.3)then
|
|
! hole of spin s1 :: contribution from purely other spin
|
|
ispin = other_spin(s1) ! ispin is the other spin than s1
|
|
do i = 1, Ne(ispin) ! i is the orbitals of the other spin than s1
|
|
ii = occ(i,ispin)
|
|
do j = i+1, Ne(ispin) ! j has the same spin than s1
|
|
jj = occ(j,ispin)
|
|
! is == ispin in ::: s1 is is s1 is is s1 is is s1 is is
|
|
! < h1 j i | p1 j i > - < h1 j i | p1 i j >
|
|
!
|
|
direct_int = three_e_4_idx_direct_bi_ort(jj,ii,p1,h1)
|
|
exchange_int = three_e_4_idx_exch23_bi_ort(jj,ii,p1,h1)
|
|
hthree += direct_int - exchange_int
|
|
enddo
|
|
enddo
|
|
|
|
! hole of spin s1 :: contribution from mixed other spin / same spin
|
|
do i = 1, Ne(ispin) ! other spin
|
|
ii = occ(i,ispin) ! other spin
|
|
do j = 1, Ne(s1) ! same spin
|
|
jj = occ(j,s1) ! same spin
|
|
direct_int = three_e_4_idx_direct_bi_ort(jj,ii,p1,h1)
|
|
exchange_int = three_e_4_idx_exch13_bi_ort(jj,ii,p1,h1)
|
|
! < h1 j i | p1 j i > - < h1 j i | j p1 i >
|
|
hthree += direct_int - exchange_int
|
|
enddo
|
|
enddo
|
|
!
|
|
! hole of spin s1 :: PURE SAME SPIN CONTRIBUTIONS !!!
|
|
do i = 1, Ne(s1)
|
|
ii = occ(i,s1)
|
|
do j = i+1, Ne(s1)
|
|
jj = occ(j,s1)
|
|
! !ref = sym_3_e_int_from_6_idx_tensor(jj,ii,p1,jj,ii,h1)
|
|
hthree += three_e_single_parrallel_spin(jj,ii,p1,h1) ! USES THE 4-IDX TENSOR
|
|
enddo
|
|
enddo
|
|
endif
|
|
hthree *= phase
|
|
|
|
end
|
|
|
|
! ---
|
|
|
|
subroutine double_htilde_three_body_ints_bi_ort_slow(Nint, key_j, key_i, hthree)
|
|
|
|
BEGIN_DOC
|
|
! <key_j |H_tilde | key_i> for double excitation ONLY FOR THREE-BODY TERMS WITH BI ORTHONORMAL ORBITALS
|
|
!!
|
|
!! WARNING !!
|
|
!
|
|
! Non hermitian !!
|
|
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) :: hthree
|
|
integer :: occ(Nint*bit_kind_size,2)
|
|
integer :: Ne(2),i,j,ii,jj,ispin,jspin,m,mm
|
|
integer :: degree,exc(0:2,2,2)
|
|
integer :: h1, p1, h2, p2, s1, s2
|
|
double precision :: phase
|
|
integer :: other_spin(2)
|
|
integer(bit_kind) :: key_i_core(Nint,2)
|
|
double precision :: direct_int,exchange_int,sym_3_e_int_from_6_idx_tensor
|
|
double precision :: three_e_double_parrallel_spin
|
|
|
|
other_spin(1) = 2
|
|
other_spin(2) = 1
|
|
|
|
|
|
call get_excitation_degree(key_i, key_j, degree, Nint)
|
|
|
|
hthree = 0.d0
|
|
|
|
if(degree.ne.2)then
|
|
return
|
|
endif
|
|
|
|
if(core_tc_op) then
|
|
do i = 1, Nint
|
|
key_i_core(i,1) = xor(key_i(i,1),core_bitmask(i,1))
|
|
key_i_core(i,2) = xor(key_i(i,2),core_bitmask(i,2))
|
|
enddo
|
|
call bitstring_to_list_ab(key_i_core, occ, Ne, Nint)
|
|
else
|
|
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
|
|
endif
|
|
call get_double_excitation(key_i, key_j, exc, phase, Nint)
|
|
call decode_exc(exc, 2, h1, p1, h2, p2, s1, s2)
|
|
|
|
|
|
if(Ne(1)+Ne(2).ge.3)then
|
|
if(s1==s2)then ! same spin excitation
|
|
ispin = other_spin(s1)
|
|
do m = 1, Ne(ispin) ! direct(other_spin) - exchange(s1)
|
|
mm = occ(m,ispin)
|
|
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
|
|
! exchange_int = three_e_5_idx_exch12_bi_ort(mm,p2,h2,p1,h1)
|
|
exchange_int = three_e_5_idx_direct_bi_ort(mm,p2,h1,p1,h2)
|
|
hthree += direct_int - exchange_int
|
|
enddo
|
|
do m = 1, Ne(s1) ! pure contribution from s1
|
|
mm = occ(m,s1)
|
|
hthree += three_e_double_parrallel_spin(mm,p2,h2,p1,h1)
|
|
enddo
|
|
else ! different spin excitation
|
|
do m = 1, Ne(s1)
|
|
mm = occ(m,s1) !
|
|
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
|
|
exchange_int = three_e_5_idx_exch13_bi_ort(mm,p2,h2,p1,h1)
|
|
hthree += direct_int - exchange_int
|
|
enddo
|
|
do m = 1, Ne(s2)
|
|
mm = occ(m,s2) !
|
|
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
|
|
exchange_int = three_e_5_idx_exch23_bi_ort(mm,p2,h2,p1,h1)
|
|
hthree += direct_int - exchange_int
|
|
enddo
|
|
endif
|
|
endif
|
|
hthree *= phase
|
|
end
|
|
|
|
! ---
|
|
|