mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-08 20:53:31 +01:00
527 lines
14 KiB
Fortran
527 lines
14 KiB
Fortran
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, ref_tc_energy_tot]
|
|
&BEGIN_PROVIDER [ double precision, ref_tc_energy_1e]
|
|
&BEGIN_PROVIDER [ double precision, ref_tc_energy_2e]
|
|
&BEGIN_PROVIDER [ double precision, ref_tc_energy_3e]
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! Various component of the TC energy for the reference "HF" Slater determinant
|
|
!
|
|
END_DOC
|
|
|
|
implicit none
|
|
double precision :: hmono, htwoe, htot, hthree
|
|
|
|
PROVIDE N_int
|
|
PROVIDE HF_bitmask
|
|
PROVIDE mo_l_coef mo_r_coef
|
|
|
|
call diag_htilde_mu_mat_bi_ortho_slow(N_int, HF_bitmask, hmono, htwoe, htot)
|
|
|
|
ref_tc_energy_1e = hmono
|
|
ref_tc_energy_2e = htwoe
|
|
|
|
if(three_body_h_tc) then
|
|
call diag_htilde_three_body_ints_bi_ort_slow(N_int, HF_bitmask, hthree)
|
|
ref_tc_energy_3e = hthree
|
|
else
|
|
ref_tc_energy_3e = 0.d0
|
|
endif
|
|
|
|
ref_tc_energy_tot = ref_tc_energy_1e + ref_tc_energy_2e + ref_tc_energy_3e + nuclear_repulsion
|
|
|
|
if(noL_standard) then
|
|
PROVIDE noL_0e
|
|
ref_tc_energy_tot += noL_0e
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
subroutine diag_htilde_mu_mat_fock_bi_ortho(Nint, det_in, hmono, htwoe, hthree, htot)
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! Computes $\langle i|H|i \rangle$.
|
|
!
|
|
END_DOC
|
|
|
|
implicit none
|
|
integer, intent(in) :: Nint
|
|
integer(bit_kind), intent(in) :: det_in(Nint,2)
|
|
double precision, intent(out) :: hmono, htwoe, htot, hthree
|
|
|
|
integer(bit_kind) :: hole(Nint,2)
|
|
integer(bit_kind) :: particle(Nint,2)
|
|
integer :: i, nexc(2), ispin
|
|
integer :: occ_particle(Nint*bit_kind_size,2)
|
|
integer :: occ_hole(Nint*bit_kind_size,2)
|
|
integer(bit_kind) :: det_tmp(Nint,2)
|
|
integer :: na, nb
|
|
|
|
ASSERT (Nint > 0)
|
|
ASSERT (sum(popcnt(det_in(:,1))) == elec_alpha_num)
|
|
ASSERT (sum(popcnt(det_in(:,2))) == elec_beta_num)
|
|
|
|
nexc(1) = 0
|
|
nexc(2) = 0
|
|
do i = 1, Nint
|
|
hole(i,1) = xor(det_in(i,1),ref_bitmask(i,1))
|
|
hole(i,2) = xor(det_in(i,2),ref_bitmask(i,2))
|
|
particle(i,1) = iand(hole(i,1),det_in(i,1))
|
|
particle(i,2) = iand(hole(i,2),det_in(i,2))
|
|
hole(i,1) = iand(hole(i,1),ref_bitmask(i,1))
|
|
hole(i,2) = iand(hole(i,2),ref_bitmask(i,2))
|
|
nexc(1) = nexc(1) + popcnt(hole(i,1))
|
|
nexc(2) = nexc(2) + popcnt(hole(i,2))
|
|
enddo
|
|
|
|
if (nexc(1)+nexc(2) == 0) then
|
|
hmono = ref_tc_energy_1e
|
|
htwoe = ref_tc_energy_2e
|
|
hthree = ref_tc_energy_3e
|
|
htot = ref_tc_energy_tot
|
|
return
|
|
endif
|
|
|
|
!call debug_det(det_in,Nint)
|
|
integer :: tmp(2)
|
|
!DIR$ FORCEINLINE
|
|
call bitstring_to_list_ab(particle, occ_particle, tmp, Nint)
|
|
ASSERT (tmp(1) == nexc(1)) ! Number of particles alpha
|
|
ASSERT (tmp(2) == nexc(2)) ! Number of particle beta
|
|
!DIR$ FORCEINLINE
|
|
call bitstring_to_list_ab(hole, occ_hole, tmp, Nint)
|
|
ASSERT (tmp(1) == nexc(1)) ! Number of holes alpha
|
|
ASSERT (tmp(2) == nexc(2)) ! Number of holes beta
|
|
|
|
hmono = ref_tc_energy_1e
|
|
htwoe = ref_tc_energy_2e
|
|
hthree = ref_tc_energy_3e
|
|
|
|
det_tmp = ref_bitmask
|
|
|
|
do ispin = 1, 2
|
|
na = elec_num_tab(ispin)
|
|
nb = elec_num_tab(iand(ispin,1)+1)
|
|
do i = 1, nexc(ispin)
|
|
!DIR$ FORCEINLINE
|
|
call ac_tc_operator(occ_particle(i,ispin), ispin, det_tmp, hmono, htwoe, hthree, Nint, na, nb)
|
|
!DIR$ FORCEINLINE
|
|
call a_tc_operator (occ_hole (i,ispin), ispin, det_tmp, hmono, htwoe, hthree, Nint, na, nb)
|
|
enddo
|
|
enddo
|
|
|
|
htot = hmono + htwoe + hthree + nuclear_repulsion
|
|
|
|
if(noL_standard) then
|
|
PROVIDE noL_0e
|
|
htot += noL_0e
|
|
endif
|
|
|
|
end
|
|
|
|
! ---
|
|
|
|
subroutine ac_tc_operator(iorb, ispin, key, hmono, htwoe, hthree, Nint, na, nb)
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! Routine that computes one- and two-body energy corresponding
|
|
!
|
|
! to the ADDITION of an electron in an orbital 'iorb' of spin 'ispin'
|
|
!
|
|
! onto a determinant 'key'.
|
|
!
|
|
! in output, the determinant key is changed by the ADDITION of that electron
|
|
!
|
|
! and the quantities hmono,htwoe,hthree are INCREMENTED
|
|
!
|
|
END_DOC
|
|
|
|
use bitmasks
|
|
implicit none
|
|
integer, intent(in) :: iorb, ispin, Nint
|
|
integer, intent(inout) :: na, nb
|
|
integer(bit_kind), intent(inout) :: key(Nint,2)
|
|
double precision, intent(inout) :: hmono, htwoe, hthree
|
|
|
|
integer :: occ(Nint*bit_kind_size,2)
|
|
integer :: other_spin
|
|
integer :: k, l, i, jj, mm, j, m
|
|
integer :: tmp(2)
|
|
double precision :: direct_int, exchange_int
|
|
|
|
if (iorb < 1) then
|
|
print *, irp_here, ': iorb < 1'
|
|
print *, iorb, mo_num
|
|
stop -1
|
|
endif
|
|
if (iorb > mo_num) then
|
|
print *, irp_here, ': iorb > mo_num'
|
|
print *, iorb, mo_num
|
|
stop -1
|
|
endif
|
|
|
|
ASSERT (ispin > 0)
|
|
ASSERT (ispin < 3)
|
|
ASSERT (Nint > 0)
|
|
|
|
!DIR$ FORCEINLINE
|
|
call bitstring_to_list_ab(key, occ, tmp, Nint)
|
|
ASSERT (tmp(1) == elec_alpha_num)
|
|
ASSERT (tmp(2) == elec_beta_num)
|
|
|
|
k = shiftr(iorb-1,bit_kind_shift)+1
|
|
ASSERT (k >0)
|
|
l = iorb - shiftl(k-1,bit_kind_shift)-1
|
|
ASSERT (l >= 0)
|
|
key(k,ispin) = ibset(key(k,ispin),l)
|
|
other_spin = iand(ispin,1)+1
|
|
|
|
hmono = hmono + mo_bi_ortho_tc_one_e(iorb,iorb)
|
|
|
|
! Same spin
|
|
do i = 1, na
|
|
htwoe = htwoe + mo_bi_ortho_tc_two_e_jj_anti(occ(i,ispin),iorb)
|
|
enddo
|
|
|
|
! Opposite spin
|
|
do i = 1, nb
|
|
htwoe = htwoe + mo_bi_ortho_tc_two_e_jj(occ(i,other_spin),iorb)
|
|
enddo
|
|
|
|
if(three_body_h_tc .and. (elec_num.gt.2) .and. three_e_3_idx_term) then
|
|
!!!!! 3-e part
|
|
|
|
!! same-spin/same-spin
|
|
do j = 1, na
|
|
jj = occ(j,ispin)
|
|
do m = j+1, na
|
|
mm = occ(m,ispin)
|
|
hthree += three_e_diag_parrallel_spin_prov(mm,jj,iorb)
|
|
enddo
|
|
enddo
|
|
!! same-spin/oposite-spin
|
|
do j = 1, na
|
|
jj = occ(j,ispin)
|
|
do m = 1, nb
|
|
mm = occ(m,other_spin)
|
|
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
|
|
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
|
|
hthree += direct_int - exchange_int
|
|
enddo
|
|
enddo
|
|
!! oposite-spin/opposite-spin
|
|
do j = 1, nb
|
|
jj = occ(j,other_spin)
|
|
do m = j+1, nb
|
|
mm = occ(m,other_spin)
|
|
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
|
|
exchange_int = three_e_3_idx_exch23_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
|
|
hthree += direct_int - exchange_int
|
|
enddo
|
|
enddo
|
|
endif
|
|
|
|
na = na + 1
|
|
|
|
end
|
|
|
|
! ---
|
|
|
|
subroutine a_tc_operator(iorb, ispin, key, hmono, htwoe, hthree, Nint, na, nb)
|
|
|
|
use bitmasks
|
|
implicit none
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! Routine that computes one- and two-body energy corresponding
|
|
!
|
|
! to the REMOVAL of an electron in an orbital 'iorb' of spin 'ispin'
|
|
!
|
|
! onto a determinant 'key'.
|
|
!
|
|
! in output, the determinant key is changed by the REMOVAL of that electron
|
|
!
|
|
! and the quantities hmono,htwoe,hthree are INCREMENTED
|
|
!
|
|
END_DOC
|
|
|
|
integer, intent(in) :: iorb, ispin, Nint
|
|
integer, intent(inout) :: na, nb
|
|
integer(bit_kind), intent(inout) :: key(Nint,2)
|
|
double precision, intent(inout) :: hmono,htwoe,hthree
|
|
|
|
double precision :: direct_int, exchange_int
|
|
integer :: occ(Nint*bit_kind_size,2)
|
|
integer :: other_spin
|
|
integer :: k, l, i, jj, mm, j, m
|
|
integer :: tmp(2)
|
|
|
|
ASSERT (iorb > 0)
|
|
ASSERT (ispin > 0)
|
|
ASSERT (ispin < 3)
|
|
ASSERT (Nint > 0)
|
|
|
|
k = shiftr(iorb-1,bit_kind_shift)+1
|
|
ASSERT (k>0)
|
|
l = iorb - shiftl(k-1,bit_kind_shift)-1
|
|
key(k,ispin) = ibclr(key(k,ispin),l)
|
|
other_spin = iand(ispin,1)+1
|
|
|
|
!DIR$ FORCEINLINE
|
|
call bitstring_to_list_ab(key, occ, tmp, Nint)
|
|
na = na-1
|
|
|
|
hmono = hmono - mo_bi_ortho_tc_one_e(iorb,iorb)
|
|
|
|
! Same spin
|
|
do i = 1, na
|
|
htwoe = htwoe - mo_bi_ortho_tc_two_e_jj_anti(occ(i,ispin),iorb)
|
|
enddo
|
|
|
|
! Opposite spin
|
|
do i = 1, nb
|
|
htwoe = htwoe - mo_bi_ortho_tc_two_e_jj(occ(i,other_spin),iorb)
|
|
enddo
|
|
|
|
if(three_body_h_tc .and. elec_num.gt.2 .and. three_e_3_idx_term) then
|
|
!!!!! 3-e part
|
|
|
|
!! same-spin/same-spin
|
|
do j = 1, na
|
|
jj = occ(j,ispin)
|
|
do m = j+1, na
|
|
mm = occ(m,ispin)
|
|
hthree -= three_e_diag_parrallel_spin_prov(mm,jj,iorb)
|
|
enddo
|
|
enddo
|
|
!! same-spin/oposite-spin
|
|
do j = 1, na
|
|
jj = occ(j,ispin)
|
|
do m = 1, nb
|
|
mm = occ(m,other_spin)
|
|
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
|
|
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
|
|
hthree -= (direct_int - exchange_int)
|
|
enddo
|
|
enddo
|
|
!! oposite-spin/opposite-spin
|
|
do j = 1, nb
|
|
jj = occ(j,other_spin)
|
|
do m = j+1, nb
|
|
mm = occ(m,other_spin)
|
|
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
|
|
exchange_int = three_e_3_idx_exch23_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
|
|
hthree -= (direct_int - exchange_int)
|
|
enddo
|
|
enddo
|
|
endif
|
|
|
|
end
|
|
|
|
! ---
|
|
|
|
subroutine diag_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, det_in,htot)
|
|
|
|
BEGIN_DOC
|
|
! Computes $\langle i|H|i \rangle$. WITHOUT ANY CONTRIBUTIONS FROM 3E TERMS
|
|
END_DOC
|
|
|
|
implicit none
|
|
integer, intent(in) :: Nint
|
|
integer(bit_kind), intent(in) :: det_in(Nint,2)
|
|
double precision, intent(out) :: htot
|
|
double precision :: hmono, htwoe
|
|
integer(bit_kind) :: hole(Nint,2)
|
|
integer(bit_kind) :: particle(Nint,2)
|
|
integer :: i, nexc(2), ispin
|
|
integer :: occ_particle(Nint*bit_kind_size,2)
|
|
integer :: occ_hole(Nint*bit_kind_size,2)
|
|
integer(bit_kind) :: det_tmp(Nint,2)
|
|
integer :: na, nb
|
|
|
|
ASSERT (Nint > 0)
|
|
ASSERT (sum(popcnt(det_in(:,1))) == elec_alpha_num)
|
|
ASSERT (sum(popcnt(det_in(:,2))) == elec_beta_num)
|
|
|
|
|
|
nexc(1) = 0
|
|
nexc(2) = 0
|
|
do i=1,Nint
|
|
hole(i,1) = xor(det_in(i,1),ref_bitmask(i,1))
|
|
hole(i,2) = xor(det_in(i,2),ref_bitmask(i,2))
|
|
particle(i,1) = iand(hole(i,1),det_in(i,1))
|
|
particle(i,2) = iand(hole(i,2),det_in(i,2))
|
|
hole(i,1) = iand(hole(i,1),ref_bitmask(i,1))
|
|
hole(i,2) = iand(hole(i,2),ref_bitmask(i,2))
|
|
nexc(1) = nexc(1) + popcnt(hole(i,1))
|
|
nexc(2) = nexc(2) + popcnt(hole(i,2))
|
|
enddo
|
|
|
|
if(nexc(1)+nexc(2) == 0) then
|
|
hmono = ref_tc_energy_1e
|
|
htwoe = ref_tc_energy_2e
|
|
htot = ref_tc_energy_tot
|
|
return
|
|
endif
|
|
|
|
!call debug_det(det_in,Nint)
|
|
integer :: tmp(2)
|
|
!DIR$ FORCEINLINE
|
|
call bitstring_to_list_ab(particle, occ_particle, tmp, Nint)
|
|
ASSERT (tmp(1) == nexc(1)) ! Number of particles alpha
|
|
ASSERT (tmp(2) == nexc(2)) ! Number of particle beta
|
|
!DIR$ FORCEINLINE
|
|
call bitstring_to_list_ab(hole, occ_hole, tmp, Nint)
|
|
ASSERT (tmp(1) == nexc(1)) ! Number of holes alpha
|
|
ASSERT (tmp(2) == nexc(2)) ! Number of holes beta
|
|
|
|
det_tmp = ref_bitmask
|
|
|
|
hmono = ref_tc_energy_1e
|
|
htwoe = ref_tc_energy_2e
|
|
do ispin=1,2
|
|
na = elec_num_tab(ispin)
|
|
nb = elec_num_tab(iand(ispin,1)+1)
|
|
do i=1,nexc(ispin)
|
|
!DIR$ FORCEINLINE
|
|
call ac_tc_operator_no_3e( occ_particle(i,ispin), ispin, det_tmp, hmono,htwoe, Nint,na,nb)
|
|
!DIR$ FORCEINLINE
|
|
call a_tc_operator_no_3e ( occ_hole (i,ispin), ispin, det_tmp, hmono,htwoe, Nint,na,nb)
|
|
enddo
|
|
enddo
|
|
htot = hmono+htwoe
|
|
end
|
|
|
|
subroutine ac_tc_operator_no_3e(iorb,ispin,key,hmono,htwoe,Nint,na,nb)
|
|
use bitmasks
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Routine that computes one- and two-body energy corresponding
|
|
!
|
|
! to the ADDITION of an electron in an orbital 'iorb' of spin 'ispin'
|
|
!
|
|
! onto a determinant 'key'.
|
|
!
|
|
! in output, the determinant key is changed by the ADDITION of that electron
|
|
!
|
|
! and the quantities hmono,htwoe are INCREMENTED
|
|
END_DOC
|
|
integer, intent(in) :: iorb, ispin, Nint
|
|
integer, intent(inout) :: na, nb
|
|
integer(bit_kind), intent(inout) :: key(Nint,2)
|
|
double precision, intent(inout) :: hmono,htwoe
|
|
|
|
integer :: occ(Nint*bit_kind_size,2)
|
|
integer :: other_spin
|
|
integer :: k,l,i,jj,mm,j,m
|
|
double precision :: direct_int, exchange_int
|
|
|
|
|
|
if (iorb < 1) then
|
|
print *, irp_here, ': iorb < 1'
|
|
print *, iorb, mo_num
|
|
stop -1
|
|
endif
|
|
if (iorb > mo_num) then
|
|
print *, irp_here, ': iorb > mo_num'
|
|
print *, iorb, mo_num
|
|
stop -1
|
|
endif
|
|
|
|
ASSERT (ispin > 0)
|
|
ASSERT (ispin < 3)
|
|
ASSERT (Nint > 0)
|
|
|
|
integer :: tmp(2)
|
|
!DIR$ FORCEINLINE
|
|
call bitstring_to_list_ab(key, occ, tmp, Nint)
|
|
ASSERT (tmp(1) == elec_alpha_num)
|
|
ASSERT (tmp(2) == elec_beta_num)
|
|
|
|
k = shiftr(iorb-1,bit_kind_shift)+1
|
|
ASSERT (k >0)
|
|
l = iorb - shiftl(k-1,bit_kind_shift)-1
|
|
ASSERT (l >= 0)
|
|
key(k,ispin) = ibset(key(k,ispin),l)
|
|
other_spin = iand(ispin,1)+1
|
|
|
|
hmono = hmono + mo_bi_ortho_tc_one_e(iorb,iorb)
|
|
|
|
! Same spin
|
|
do i=1,na
|
|
htwoe = htwoe + mo_bi_ortho_tc_two_e_jj_anti(occ(i,ispin),iorb)
|
|
enddo
|
|
|
|
! Opposite spin
|
|
do i=1,nb
|
|
htwoe = htwoe + mo_bi_ortho_tc_two_e_jj(occ(i,other_spin),iorb)
|
|
enddo
|
|
|
|
na = na+1
|
|
end
|
|
|
|
subroutine a_tc_operator_no_3e(iorb,ispin,key,hmono,htwoe,Nint,na,nb)
|
|
use bitmasks
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Routine that computes one- and two-body energy corresponding
|
|
!
|
|
! to the REMOVAL of an electron in an orbital 'iorb' of spin 'ispin'
|
|
!
|
|
! onto a determinant 'key'.
|
|
!
|
|
! in output, the determinant key is changed by the REMOVAL of that electron
|
|
!
|
|
! and the quantities hmono,htwoe are INCREMENTED
|
|
END_DOC
|
|
integer, intent(in) :: iorb, ispin, Nint
|
|
integer, intent(inout) :: na, nb
|
|
integer(bit_kind), intent(inout) :: key(Nint,2)
|
|
double precision, intent(inout) :: hmono,htwoe
|
|
|
|
double precision :: direct_int, exchange_int
|
|
integer :: occ(Nint*bit_kind_size,2)
|
|
integer :: other_spin
|
|
integer :: k,l,i,jj,mm,j,m
|
|
integer :: tmp(2)
|
|
|
|
ASSERT (iorb > 0)
|
|
ASSERT (ispin > 0)
|
|
ASSERT (ispin < 3)
|
|
ASSERT (Nint > 0)
|
|
|
|
k = shiftr(iorb-1,bit_kind_shift)+1
|
|
ASSERT (k>0)
|
|
l = iorb - shiftl(k-1,bit_kind_shift)-1
|
|
key(k,ispin) = ibclr(key(k,ispin),l)
|
|
other_spin = iand(ispin,1)+1
|
|
|
|
!DIR$ FORCEINLINE
|
|
call bitstring_to_list_ab(key, occ, tmp, Nint)
|
|
na = na-1
|
|
|
|
hmono = hmono - mo_bi_ortho_tc_one_e(iorb,iorb)
|
|
|
|
! Same spin
|
|
do i = 1, na
|
|
htwoe = htwoe- mo_bi_ortho_tc_two_e_jj_anti(occ(i,ispin),iorb)
|
|
enddo
|
|
|
|
! Opposite spin
|
|
do i = 1, nb
|
|
htwoe = htwoe- mo_bi_ortho_tc_two_e_jj(occ(i,other_spin),iorb)
|
|
enddo
|
|
|
|
end
|
|
|
|
! ---
|
|
|