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added some comments for normal ordering old

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eginer 2023-06-18 20:28:48 +02:00
parent 56b80288eb
commit 71f6163c40
2 changed files with 45 additions and 8 deletions
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10
src/tc_bi_ortho/normal_ordered_old.irp.f
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@ -120,6 +120,13 @@ END_PROVIDER
subroutine give_aba_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
use bitmasks ! you need to include the bitmasks_module.f90 features
BEGIN_DOC
! give the contribution for a double excitation of opposite spin BUT averaged over spin
!
! it is the average of <p1_down p2_up |h1_down h2_up> and <p1_up p2_down |h1_up h2_down>
!
! because the orbitals h1,h2,p1,p2 are spatial orbitals and therefore can be of different spins
END_DOC
implicit none
integer, intent(in) :: Nint, h1, h2, p1, p2
@ -158,7 +165,8 @@ subroutine give_aba_contraction(Nint, h1, h2, p1, p2, Ne, occ, hthree)
call give_integrals_3_body_bi_ort(p2, i, p1, i, h2, h1, integral)
int_exc_12 = -1.d0 * integral
hthree += 1.d0 * int_direct - 0.5d0 * (int_exc_13 + int_exc_12)
hthree += 1.d0 * int_direct - 0.5d0 * (int_exc_13 + int_exc_12) ! spin average
! hthree += 1.d0 * int_direct - 1.0d0 * (int_exc_13 + int_exc_12)
enddo
return

43
src/tc_bi_ortho/test_normal_order.irp.f
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@ -20,7 +20,7 @@ subroutine test
integer :: h1,h2,p1,p2,s1,s2,i_ok,degree,Ne(2)
integer :: exc(0:2,2,2)
integer(bit_kind), allocatable :: det_i(:,:)
double precision :: hmono,htwoe,hthree,htilde_ij,accu,phase,normal
double precision :: hmono,htwoe,hthree,htilde_ij,accu,phase,normal,hthree_tmp
integer, allocatable :: occ(:,:)
allocate( occ(N_int*bit_kind_size,2) )
call bitstring_to_list_ab(ref_bitmask, occ, Ne, N_int)
@ -32,15 +32,44 @@ subroutine test
do p1 = elec_alpha_num+1, mo_num
do h2 = 1, elec_beta_num
do p2 = elec_beta_num+1, mo_num
hthree = 0.d0
det_i = ref_bitmask
s1 = 1
s2 = 2
call do_single_excitation(det_i,h1,p1,s1,i_ok)
if(i_ok.ne.1)cycle
call do_single_excitation(det_i,h2,p2,s2,i_ok)
call htilde_mu_mat_bi_ortho_slow(det_i,HF_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
if(i_ok.ne.1)cycle
call htilde_mu_mat_bi_ortho_slow(det_i,HF_bitmask,N_int,hmono,htwoe,hthree_tmp,htilde_ij)
call get_excitation_degree(ref_bitmask,det_i,degree,N_int)
call get_excitation(ref_bitmask,det_i,exc,degree,phase,N_int)
hthree *= phase
! !normal = normal_two_body_bi_orth_ab(p2,h2,p1,h1)
call three_comp_two_e_elem(det_i,h1,h2,p1,p2,s1,s2,normal)
hthree_tmp *= phase
hthree += 0.5d0 * hthree_tmp
det_i = ref_bitmask
s1 = 2
s2 = 1
call do_single_excitation(det_i,h1,p1,s1,i_ok)
if(i_ok.ne.1)cycle
call do_single_excitation(det_i,h2,p2,s2,i_ok)
if(i_ok.ne.1)cycle
call htilde_mu_mat_bi_ortho_slow(det_i,HF_bitmask,N_int,hmono,htwoe,hthree_tmp,htilde_ij)
call get_excitation_degree(ref_bitmask,det_i,degree,N_int)
call get_excitation(ref_bitmask,det_i,exc,degree,phase,N_int)
hthree_tmp *= phase
hthree += 0.5d0 * hthree_tmp
! normal = normal_two_body_bi_orth_ab(p2,h2,p1,h1)
call give_aba_contraction(N_int, h1, h2, p1, p2, Ne, occ, normal)
if(dabs(hthree).lt.1.d-10)cycle
if(dabs(hthree-normal).gt.1.d-10)then
! print*,pp2,pp1,hh2,hh1
print*,p2,p1,h2,h1
print*,hthree,normal,dabs(hthree-normal)
stop
endif
! call three_comp_two_e_elem(det_i,h1,h2,p1,p2,s1,s2,normal)
! normal = eff_2_e_from_3_e_ab(p2,p1,h2,h1)
accu += dabs(hthree-normal)
enddo
@ -73,8 +102,8 @@ do h1 = 1, elec_alpha_num
integer :: hh1, pp1, hh2, pp2, ss1, ss2
call decode_exc(exc, 2, hh1, pp1, hh2, pp2, ss1, ss2)
hthree *= phase
! normal = normal_two_body_bi_orth_aa_bb(p2,h2,p1,h1)
normal = eff_2_e_from_3_e_aa(p2,p1,h2,h1)
normal = normal_two_body_bi_orth_aa_bb(p2,h2,p1,h1)
! normal = eff_2_e_from_3_e_aa(p2,p1,h2,h1)
if(dabs(hthree).lt.1.d-10)cycle
if(dabs(hthree-normal).gt.1.d-10)then
print*,pp2,pp1,hh2,hh1