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TC single excitations H matrix elements work with Fock matrix

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eginer 2023-01-20 11:19:38 +01:00
parent f0178d09a2
commit 0011aa2bc2
3 changed files with 262 additions and 15 deletions
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4
src/bi_ort_ints/three_body_ijmk.irp.f
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@ -195,7 +195,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort, (mo_num, mo_num,
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_4_idx_exch13_bi_ort(m,j,k,i) = <mjk|-L|jmi> ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_4_idx_exch13_bi_ort(m,j,k,i) = <mjk|-L|ijm> ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
END_DOC
@ -241,7 +241,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort, (mo_num, mo_num,
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_4_idx_exch12_bi_ort(m,j,k,i) = <mjk|-L|jmi> ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_4_idx_exch12_bi_ort(m,j,k,i) = <mjk|-L|mij> ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!

234
src/tc_bi_ortho/slater_tc_opt_single.irp.f
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@ -106,12 +106,246 @@ subroutine get_single_excitation_from_fock_tc(key_i,key_j,h,p,spin,phase,hmono,h
htwoe -= buffer_x(i)
enddo
hthree = 0.d0
if (three_body_h_tc)then
call three_comp_fock_elem(key_i,h,p,spin,hthree)
endif
htwoe = htwoe * phase
hmono = hmono * phase
hthree = hthree * phase
htot = htwoe + hmono + hthree
end
subroutine three_comp_fock_elem(key_i,h_fock,p_fock,ispin_fock,hthree)
implicit none
integer,intent(in) :: h_fock,p_fock,ispin_fock
integer(bit_kind), intent(in) :: key_i(N_int,2)
double precision, intent(out) :: hthree
integer :: nexc(2),i,ispin,na,nb
integer(bit_kind) :: hole(N_int,2)
integer(bit_kind) :: particle(N_int,2)
integer :: occ_hole(N_int*bit_kind_size,2)
integer :: occ_particle(N_int*bit_kind_size,2)
integer :: n_occ_ab_hole(2),n_occ_ab_particle(2)
integer(bit_kind) :: det_tmp(N_int,2)
nexc(1) = 0
nexc(2) = 0
!! Get all the holes and particles of key_i with respect to the ROHF determinant
do i=1,N_int
hole(i,1) = xor(key_i(i,1),ref_bitmask(i,1))
hole(i,2) = xor(key_i(i,2),ref_bitmask(i,2))
particle(i,1) = iand(hole(i,1),key_i(i,1))
particle(i,2) = iand(hole(i,2),key_i(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
integer :: tmp(2)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(particle, occ_particle, tmp, N_int)
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, N_int)
ASSERT (tmp(1) == nexc(1)) ! Number of holes alpha
ASSERT (tmp(2) == nexc(2)) ! Number of holes beta
!! Initialize the matrix element with the reference ROHF Slater determinant Fock element
if(ispin_fock==1)then
hthree = fock_a_tot_3e_bi_orth(p_fock,h_fock)
else
hthree = fock_b_tot_3e_bi_orth(p_fock,h_fock)
endif
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 fock_ac_tc_operator( occ_particle(i,ispin), ispin, det_tmp, h_fock,p_fock, ispin_fock, hthree, N_int,na,nb)
!DIR$ FORCEINLINE
call fock_a_tc_operator ( occ_hole (i,ispin), ispin, det_tmp, h_fock,p_fock, ispin_fock, hthree, N_int,na,nb)
enddo
enddo
end
subroutine fock_ac_tc_operator(iorb,ispin,key, h_fock,p_fock, ispin_fock,hthree,Nint,na,nb)
use bitmasks
implicit none
BEGIN_DOC
! Routine that computes the contribution to the three-electron part of the Fock operator
!
! a^dagger_{p_fock} a_{h_fock} of spin ispin_fock
!
! on top of a determinant 'key' on which you ADD an electron of spin ispin in orbital iorb
!
! in output, the determinant key is changed by the ADDITION of that electron
!
! the output hthree is INCREMENTED
END_DOC
integer, intent(in) :: iorb, ispin, Nint, h_fock,p_fock, ispin_fock
integer, intent(inout) :: na, nb
integer(bit_kind), intent(inout) :: key(Nint,2)
double precision, intent(inout) :: hthree
integer :: occ(Nint*bit_kind_size,2)
integer :: other_spin
integer :: k,l,i,jj,j
double precision :: three_e_single_parrallel_spin, 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
!! spin of other electrons == ispin
if(ispin == ispin_fock)then
!! in what follows :: jj == other electrons in the determinant
!! :: iorb == electron that has been added of spin ispin
!! :: p_fock, h_fock == hole particle of spin ispin_fock
!! jj = ispin = ispin_fock >> pure parallel spin
do j = 1, na
jj = occ(j,ispin)
hthree += three_e_single_parrallel_spin(jj,iorb,p_fock,h_fock)
enddo
!! spin of jj == other spin than ispin AND ispin_fock
!! exchange between the iorb and (h_fock, p_fock)
do j = 1, nb
jj = occ(j,other_spin)
direct_int = three_e_4_idx_direct_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
exchange_int = three_e_4_idx_exch12_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
hthree += direct_int - exchange_int
enddo
else !! ispin NE to ispin_fock
!! jj = ispin BUT NON EQUAL TO ispin_fock
!! exchange between the jj and iorb
do j = 1, na
jj = occ(j,ispin)
direct_int = three_e_4_idx_direct_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
exchange_int = three_e_4_idx_exch23_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
hthree += direct_int - exchange_int
enddo
!! jj = other_spin than ispin BUT jj == ispin_fock
!! exchange between jj and (h_fock,p_fock)
do j = 1, nb
jj = occ(j,other_spin)
direct_int = three_e_4_idx_direct_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
exchange_int = three_e_4_idx_exch13_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
hthree += direct_int - exchange_int
enddo
endif
na = na+1
end
subroutine fock_a_tc_operator(iorb,ispin,key, h_fock,p_fock, ispin_fock,hthree,Nint,na,nb)
use bitmasks
implicit none
BEGIN_DOC
! Routine that computes the contribution to the three-electron part of the Fock operator
!
! a^dagger_{p_fock} a_{h_fock} of spin ispin_fock
!
! on top of a determinant 'key' on which you REMOVE an electron of spin ispin in orbital iorb
!
! in output, the determinant key is changed by the REMOVAL of that electron
!
! the output hthree is INCREMENTED
END_DOC
integer, intent(in) :: iorb, ispin, Nint, h_fock,p_fock, ispin_fock
integer, intent(inout) :: na, nb
integer(bit_kind), intent(inout) :: key(Nint,2)
double precision, intent(inout) :: hthree
double precision :: direct_int, exchange_int, three_e_single_parrallel_spin
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
!! spin of other electrons == ispin
if(ispin == ispin_fock)then
!! in what follows :: jj == other electrons in the determinant
!! :: iorb == electron that has been added of spin ispin
!! :: p_fock, h_fock == hole particle of spin ispin_fock
!! jj = ispin = ispin_fock >> pure parallel spin
do j = 1, na
jj = occ(j,ispin)
hthree -= three_e_single_parrallel_spin(jj,iorb,p_fock,h_fock)
enddo
!! spin of jj == other spin than ispin AND ispin_fock
!! exchange between the iorb and (h_fock, p_fock)
do j = 1, nb
jj = occ(j,other_spin)
direct_int = three_e_4_idx_direct_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
exchange_int = three_e_4_idx_exch12_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
hthree -= direct_int - exchange_int
enddo
else !! ispin NE to ispin_fock
!! jj = ispin BUT NON EQUAL TO ispin_fock
!! exchange between the jj and iorb
do j = 1, na
jj = occ(j,ispin)
direct_int = three_e_4_idx_direct_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
exchange_int = three_e_4_idx_exch23_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
hthree -= direct_int - exchange_int
enddo
!! jj = other_spin than ispin BUT jj == ispin_fock
!! exchange between jj and (h_fock,p_fock)
do j = 1, nb
jj = occ(j,other_spin)
direct_int = three_e_4_idx_direct_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
exchange_int = three_e_4_idx_exch13_bi_ort(jj,iorb,p_fock,h_fock) ! USES 4-IDX TENSOR
hthree -= direct_int - exchange_int
enddo
endif
end
BEGIN_PROVIDER [double precision, fock_op_2_e_tc_closed_shell, (mo_num, mo_num) ]
implicit none

39
src/tc_bi_ortho/test_tc_bi_ortho.irp.f
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@ -18,37 +18,50 @@ subroutine test_slater_tc_opt
implicit none
integer :: i,j
double precision :: hmono, htwoe, htot, hthree
double precision :: hnewmono, hnewtwoe, hnewthnewree, hnewtot
double precision :: hnewmono, hnewtwoe, hnewthree, hnewtot
double precision :: accu_d ,i_count, accu
accu = 0.d0
accu_d = 0.d0
i_count = 0.d0
do i = 1, N_det
! do i = 14,14
! do i = 1,1
call diag_htilde_mu_mat_bi_ortho(N_int, psi_det(1,1,i), hmono, htwoe, htot)
call htilde_mu_mat_bi_ortho(psi_det(1,1,i), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call diag_htilde_mu_mat_fock_bi_ortho(N_int, psi_det(1,1,i), hnewmono, hnewtwoe, hnewthnewree, hnewtot)
! print*,hthree,hnewthnewree
call diag_htilde_mu_mat_fock_bi_ortho(N_int, psi_det(1,1,i), hnewmono, hnewtwoe, hnewthree, hnewtot)
! print*,hthree,hnewthree
! print*,htot,hnewtot,dabs(hnewtot-htot)
accu_d += dabs(htot-hnewtot)
! if(dabs(htot-hnewtot).gt.1.d-8)then
if(dabs(htot-hnewtot).gt.1.d-8)then
print*,i
print*,htot,hnewtot,dabs(htot-hnewtot)
! endif
do j = 1, N_det
endif
! do j = 319,319
do j = 1,N_det
if(i==j)cycle
call single_htilde_mu_mat_bi_ortho(N_int, psi_det(1,1,j), psi_det(1,1,i), hmono, htwoe, htot)
call single_htilde_mu_mat_fock_bi_ortho (N_int, psi_det(1,1,j), psi_det(1,1,i), hnewmono, hnewtwoe, hnewthnewree, hnewtot)
if(dabs(htot).gt.1.d-10)then
if(dabs(htot-hnewtot).gt.1.d-8.or.dabs(htot-hnewtot).gt.dabs(htot))then
print*,j,i
integer :: degree
call get_excitation_degree(psi_det(1,1,j), psi_det(1,1,i),degree,N_int)
if(degree .ne. 1)cycle
call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
call single_htilde_mu_mat_fock_bi_ortho (N_int, psi_det(1,1,j), psi_det(1,1,i), hnewmono, hnewtwoe, hnewthree, hnewtot)
! print*,'j,i',j,i
! print*,htot,hnewtot,dabs(htot-hnewtot)
! print*,hthree,hnewthree,dabs(hthree-hnewthree)
if(dabs(hthree).gt.1.d-15)then
! if(dabs(htot-hnewtot).gt.1.d-8.or.dabs(htot-hnewtot).gt.dabs(htot))then
i_count += 1.D0
print*,htot,hnewtot,dabs(htot-hnewtot)
accu += dabs(htot-hnewtot)
if(dabs(hthree-hnewthree).gt.1.d-8.or.dabs(hthree-hnewthree).gt.dabs(hthree))then
print*,j,i
call debug_det(psi_det(1,1,i),N_int)
call debug_det(psi_det(1,1,j),N_int)
! print*,htot,hnewtot,dabs(htot-hnewtot)
print*,hthree,hnewthree,dabs(hthree-hnewthree)
stop
endif
endif
enddo
enddo
print*,'accu_d = ',accu_d/N_det
print*,'accu = ',accu/i_count
end