359 lines
9.8 KiB
Fortran
359 lines
9.8 KiB
Fortran
|
||
! ---
|
||
|
||
subroutine htilde_mu_mat_bi_ortho_tot_slow(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
|
||
!!
|
||
!! 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) :: htot
|
||
double precision :: hmono, htwoe, hthree
|
||
integer :: degree
|
||
|
||
call get_excitation_degree(key_j, key_i, degree, Nint)
|
||
if(degree.gt.2) then
|
||
htot = 0.d0
|
||
else
|
||
call htilde_mu_mat_bi_ortho_slow(key_j, key_i, Nint, hmono, htwoe, hthree, htot)
|
||
endif
|
||
|
||
end subroutine htilde_mu_mat_bi_ortho_tot_slow
|
||
|
||
! --
|
||
|
||
subroutine htilde_mu_mat_bi_ortho_slow(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_bi_ortho_slow(Nint, key_i, hmono, htwoe, htot)
|
||
else if (degree == 1) then
|
||
call single_htilde_mu_mat_bi_ortho_slow(Nint, key_j, key_i, hmono, htwoe, htot)
|
||
else if(degree == 2) then
|
||
call double_htilde_mu_mat_bi_ortho_slow(Nint, key_j, key_i, hmono, htwoe, htot)
|
||
endif
|
||
|
||
if(three_body_h_tc) then
|
||
if(degree == 2) then
|
||
if((.not.double_normal_ord) .and. (elec_num .gt. 2) .and. three_e_5_idx_term) then
|
||
call double_htilde_three_body_ints_bi_ort_slow(Nint, key_j, key_i, hthree)
|
||
endif
|
||
else if((degree == 1) .and. (elec_num .gt. 2) .and. three_e_4_idx_term) then
|
||
call single_htilde_three_body_ints_bi_ort_slow(Nint, key_j, key_i, hthree)
|
||
else if((degree == 0) .and. (elec_num .gt. 2) .and. three_e_3_idx_term) then
|
||
call diag_htilde_three_body_ints_bi_ort_slow(Nint, key_i, hthree)
|
||
endif
|
||
endif
|
||
|
||
htot = hmono + htwoe + hthree
|
||
if(degree==0) then
|
||
htot += nuclear_repulsion
|
||
endif
|
||
|
||
end
|
||
|
||
! ---
|
||
|
||
subroutine diag_htilde_mu_mat_bi_ortho_slow(Nint, key_i, hmono, htwoe, htot)
|
||
|
||
BEGIN_DOC
|
||
! diagonal element of htilde ONLY FOR ONE- AND TWO-BODY TERMS
|
||
END_DOC
|
||
|
||
use bitmasks
|
||
|
||
implicit none
|
||
integer, intent(in) :: Nint
|
||
integer(bit_kind), intent(in) :: key_i(Nint,2)
|
||
double precision, intent(out) :: hmono,htwoe,htot
|
||
integer :: occ(Nint*bit_kind_size,2)
|
||
integer :: Ne(2), i, j, ii, jj, ispin, jspin, k, kk
|
||
double precision :: get_mo_two_e_integral_tc_int
|
||
integer(bit_kind) :: key_i_core(Nint,2)
|
||
|
||
PROVIDE mo_bi_ortho_tc_two_e
|
||
|
||
! PROVIDE mo_two_e_integrals_tc_int_in_map mo_bi_ortho_tc_two_e
|
||
!
|
||
! PROVIDE mo_integrals_erf_map core_energy nuclear_repulsion core_bitmask
|
||
! PROVIDE core_fock_operator
|
||
!
|
||
! PROVIDE j1b_gauss
|
||
|
||
! if(core_tc_op)then
|
||
! print*,'core_tc_op not already taken into account for bi ortho'
|
||
! print*,'stopping ...'
|
||
! stop
|
||
! 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)
|
||
! hmono = core_energy - nuclear_repulsion
|
||
! else
|
||
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
|
||
hmono = 0.d0
|
||
! endif
|
||
htwoe= 0.d0
|
||
htot = 0.d0
|
||
|
||
do ispin = 1, 2
|
||
do i = 1, Ne(ispin) !
|
||
ii = occ(i,ispin)
|
||
hmono += mo_bi_ortho_tc_one_e(ii,ii)
|
||
|
||
! if(core_tc_op)then
|
||
! print*,'core_tc_op not already taken into account for bi ortho'
|
||
! print*,'stopping ...'
|
||
! stop
|
||
! hmono += core_fock_operator(ii,ii) ! add the usual Coulomb - Exchange from the core
|
||
! endif
|
||
enddo
|
||
enddo
|
||
|
||
|
||
! alpha/beta two-body
|
||
ispin = 1
|
||
jspin = 2
|
||
do i = 1, Ne(ispin) ! electron 1 (so it can be associated to mu(r1))
|
||
ii = occ(i,ispin)
|
||
do j = 1, Ne(jspin) ! electron 2
|
||
jj = occ(j,jspin)
|
||
htwoe += mo_bi_ortho_tc_two_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_tc_two_e(ii,jj,ii,jj) - mo_bi_ortho_tc_two_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_tc_two_e(ii,jj,ii,jj) - mo_bi_ortho_tc_two_e(ii,jj,jj,ii)
|
||
enddo
|
||
enddo
|
||
htot = hmono + htwoe
|
||
|
||
end
|
||
|
||
|
||
|
||
subroutine double_htilde_mu_mat_bi_ortho_slow(Nint, key_j, key_i, hmono, htwoe, htot)
|
||
|
||
BEGIN_DOC
|
||
! <key_j | H_tilde | key_i> for double excitation ONLY FOR ONE- AND TWO-BODY TERMS
|
||
!!
|
||
!! 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) :: hmono, htwoe, htot
|
||
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
|
||
integer :: other_spin(2)
|
||
integer(bit_kind) :: key_i_core(Nint,2)
|
||
double precision :: get_mo_two_e_integral_tc_int,phase
|
||
|
||
! PROVIDE mo_two_e_integrals_tc_int_in_map mo_bi_ortho_tc_two_e
|
||
|
||
other_spin(1) = 2
|
||
other_spin(2) = 1
|
||
|
||
call get_excitation_degree(key_i, key_j, degree, Nint)
|
||
|
||
hmono = 0.d0
|
||
htwoe= 0.d0
|
||
htot = 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
|
||
! opposite spin two-body
|
||
! key_j, key_i
|
||
htwoe = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
|
||
if(three_body_h_tc.and.double_normal_ord.and.+Ne(1).gt.2)then
|
||
htwoe += normal_two_body_bi_orth(p2,h2,p1,h1)!!! WTF ???
|
||
endif
|
||
else
|
||
! same spin two-body
|
||
! direct terms
|
||
htwoe = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
|
||
! exchange terms
|
||
htwoe -= mo_bi_ortho_tc_two_e(p1,p2,h2,h1)
|
||
if(three_body_h_tc.and.double_normal_ord.and.+Ne(1).gt.2)then
|
||
htwoe -= normal_two_body_bi_orth(h2,p1,h1,p2)!!! WTF ???
|
||
htwoe += normal_two_body_bi_orth(h1,p1,h2,p2)!!! WTF ???
|
||
endif
|
||
endif
|
||
htwoe *= phase
|
||
htot = htwoe
|
||
|
||
end
|
||
|
||
|
||
subroutine single_htilde_mu_mat_bi_ortho_slow(Nint, key_j, key_i, hmono, htwoe, htot)
|
||
|
||
BEGIN_DOC
|
||
! <key_j | H_tilde | key_i> for single excitation ONLY FOR ONE- AND TWO-BODY TERMS
|
||
!!
|
||
!! 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) :: hmono, htwoe, htot
|
||
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 :: get_mo_two_e_integral_tc_int, phase
|
||
double precision :: direct_int, exchange_int_12, exchange_int_23, exchange_int_13
|
||
integer :: other_spin(2)
|
||
integer(bit_kind) :: key_j_core(Nint,2), key_i_core(Nint,2)
|
||
|
||
! PROVIDE mo_two_e_integrals_tc_int_in_map mo_bi_ortho_tc_two_e
|
||
!
|
||
! PROVIDE core_bitmask core_fock_operator mo_integrals_erf_map
|
||
|
||
! PROVIDE j1b_gauss
|
||
|
||
other_spin(1) = 2
|
||
other_spin(2) = 1
|
||
|
||
hmono = 0.d0
|
||
htwoe= 0.d0
|
||
htot = 0.d0
|
||
call get_excitation_degree(key_i, key_j, degree, Nint)
|
||
if(degree.ne.1)then
|
||
return
|
||
endif
|
||
! if(core_tc_op)then
|
||
! print*,'core_tc_op not already taken into account for bi ortho'
|
||
! print*,'stopping ...'
|
||
! stop
|
||
! 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)
|
||
! if(h1==14.and.p1==2)then
|
||
! print*,'h1,p1 old = ',h1,p1
|
||
! endif
|
||
|
||
hmono = mo_bi_ortho_tc_one_e(p1,h1) * phase
|
||
|
||
! if(j1b_gauss .eq. 1) then
|
||
! print*,'j1b not implemented for bi ortho TC'
|
||
! print*,'stopping ....'
|
||
! stop
|
||
! !hmono += ( mo_j1b_gauss_hermI (h1,p1) &
|
||
! ! + mo_j1b_gauss_hermII (h1,p1) &
|
||
! ! + mo_j1b_gauss_nonherm(h1,p1) ) * phase
|
||
! endif
|
||
|
||
! if(core_tc_op)then
|
||
! print*,'core_tc_op not already taken into account for bi ortho'
|
||
! print*,'stopping ...'
|
||
! stop
|
||
! hmono += phase * core_fock_operator(h1,p1)
|
||
! endif
|
||
|
||
! 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_tc_two_e(ii,p1,ii,h1)
|
||
enddo
|
||
else
|
||
! single beta
|
||
do i = 1, Ne(ispin) ! electron 1
|
||
ii = occ(i,ispin)
|
||
htwoe += mo_bi_ortho_tc_two_e(p1,ii,h1,ii)
|
||
enddo
|
||
endif
|
||
! ! same spin two-body
|
||
do i = 1, Ne(s1)
|
||
ii = occ(i,s1)
|
||
! (h1p1|ii ii) - (h1 ii| p1 ii)
|
||
htwoe += mo_bi_ortho_tc_two_e(ii,p1,ii,h1) - mo_bi_ortho_tc_two_e(p1,ii,ii,h1)
|
||
enddo
|
||
|
||
htwoe *= phase
|
||
htot = hmono + htwoe
|
||
|
||
end
|
||
|
||
|