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beginning to optimize the double excitations for TC

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eginer 2023-01-20 14:57:21 +01:00
parent 721e0963b9
commit f1137bc883
3 changed files with 87 additions and 28 deletions
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6
src/bi_ort_ints/three_body_ijmkl.irp.f
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@ -7,7 +7,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort, (mo_num, mo_num,
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_5_idx_direct_bi_ort(m,l,j,k,i) = <mjk|-L|mji> ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_5_idx_direct_bi_ort(m,l,j,k,i) = <mlk|-L|mji> ::: 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
@ -202,7 +202,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort, (mo_num, mo_num,
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_5_idx_exch13_bi_ort(m,l,j,k,i) = <mlk|-L|jmi> ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_5_idx_exch13_bi_ort(m,l,j,k,i) = <mlk|-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
!
@ -251,7 +251,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num,
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_5_idx_exch12_bi_ort(m,l,j,k,i) = <mlk|-L|jmi> ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_5_idx_exch12_bi_ort(m,l,j,k,i) = <mlk|-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
!

57
src/tc_bi_ortho/slater_tc_opt_double.irp.f Normal file
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@ -0,0 +1,57 @@
BEGIN_PROVIDER [ double precision, eff_2_e_from_3_e_ab, (mo_num, mo_num, mo_num, mo_num)]
implicit none
BEGIN_DOC
! eff_2_e_from_3_e_ab(p2,p1,h2,h1) = Effective Two-electron operator for alpha/beta double excitations
!
! from contraction with HF density = a^{dagger}_p1_alpha a^{dagger}_p2_beta a_h2_beta a_h1_alpha
END_DOC
integer :: i,h1,p1,h2,p2
integer :: hh1,hh2,pp1,pp2,m,mm
integer :: Ne(2)
integer, allocatable :: occ(:,:)
double precision :: contrib
allocate( occ(N_int*bit_kind_size,2) )
call bitstring_to_list_ab(ref_bitmask,occ,Ne,N_int)
eff_2_e_from_3_e_ab = 0.d0
do hh1 = 1, n_act_orb !! alpha
h1 = list_act(hh1)
do hh2 = 1, n_act_orb !! beta
h2 = list_act(hh2)
do pp1 = 1, n_act_orb !! alpha
p1 = list_act(pp1)
do pp2 = 1, n_act_orb !! beta
p2 = list_act(pp2)
call give_contrib_for_abab(h1,h2,p1,p2,occ,Ne,contrib)
eff_2_e_from_3_e_ab(p2,p1,h2,h1) = contrib
enddo
enddo
enddo
enddo
END_PROVIDER
subroutine give_contrib_for_abab(h1,h2,p1,p2,occ,Ne,contrib)
implicit none
integer, intent(in) :: h1,h2,p1,p2,occ(N_int*bit_kind_size,2),Ne(2)
double precision, intent(out) :: contrib
integer :: mm,m
double precision :: direct_int, exchange_int
!! h1,p1 == alpha
!! h2,p2 == beta
contrib = 0.d0
do mm = 1, Ne(1) !! alpha
m = occ(m,1)
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
! exchange between (h1,p1) and m
exchange_int = three_e_5_idx_exch13_bi_ort(mm,p2,h2,p1,h1)
contrib += direct_int - exchange_int
enddo
do mm = 1, Ne(2) !! beta
m = occ(m,2)
direct_int = three_e_5_idx_direct_bi_ort(mm,p2,h2,p1,h1)
! exchange between (h2,p2) and m
exchange_int = three_e_5_idx_exch23_bi_ort(mm,p2,h2,p1,h1)
contrib += direct_int - exchange_int
enddo
end

52
src/tc_bi_ortho/test_normal_order.irp.f
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@ -10,6 +10,7 @@ program test_normal_order
read_wf = .True.
touch read_wf
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call provide_all_three_ints_bi_ortho
call test
end
@ -28,7 +29,7 @@ subroutine test
s2 = 2
accu = 0.d0
do h1 = 1, elec_beta_num
do p1 = elec_beta_num+1, mo_num
do p1 = elec_alpha_num+1, mo_num
do h2 = 1, elec_beta_num
do p2 = elec_beta_num+1, mo_num
det_i = ref_bitmask
@ -38,36 +39,37 @@ subroutine test
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)
! normal = normal_two_body_bi_orth_ab(p2,h2,p1,h1)
normal = eff_2_e_from_3_e_ab(p2,p1,h2,h1)
accu += dabs(hthree-normal)
enddo
enddo
enddo
enddo
print*,'accu opposite spin = ',accu
print*,'accu opposite spin = ',accu
s1 = 2
s2 = 2
accu = 0.d0
do h1 = 1, elec_beta_num
do p1 = elec_beta_num+1, mo_num
do h2 = h1+1, elec_beta_num
do p2 = elec_beta_num+1, mo_num
det_i = ref_bitmask
call do_single_excitation(det_i,h1,p1,s1,i_ok)
call do_single_excitation(det_i,h2,p2,s2,i_ok)
if(i_ok.ne.1)cycle
call htilde_mu_mat_bi_ortho(det_i,ref_bitmask,N_int,hmono,htwoe,hthree,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_aa_bb(p2,h2,p1,h1)
accu += dabs(hthree-normal)
enddo
enddo
enddo
enddo
print*,'accu same spin = ',accu
!s1 = 2
!s2 = 2
!accu = 0.d0
!do h1 = 1, elec_beta_num
! do p1 = elec_beta_num+1, mo_num
! do h2 = h1+1, elec_beta_num
! do p2 = elec_beta_num+1, mo_num
! det_i = ref_bitmask
! call do_single_excitation(det_i,h1,p1,s1,i_ok)
! call do_single_excitation(det_i,h2,p2,s2,i_ok)
! if(i_ok.ne.1)cycle
! call htilde_mu_mat_bi_ortho(det_i,ref_bitmask,N_int,hmono,htwoe,hthree,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_aa_bb(p2,h2,p1,h1)
! accu += dabs(hthree-normal)
! enddo
! enddo
! enddo
!enddo
!print*,'accu same spin = ',accu
end