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qp2/plugins/local/tc_bi_ortho/slater_tc_slow.irp.f
2024-01-17 19:23:24 +01:00

332 lines
8.8 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_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
if(noL_standard) then
PROVIDE noL_0e
htot += noL_0e
endif
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
hmono = 0.d0
htwoe = 0.d0
htot = 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_tc_one_e(ii,ii)
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
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(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