96 lines
2.9 KiB
Fortran
96 lines
2.9 KiB
Fortran
subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Build the diagonal of the Fock matrix corresponding to a generator
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! determinant. $F_{00}$ is $\langle i|H|i \rangle = E_0$.
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: det_ref(Nint,2)
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double precision, intent(out) :: fock_diag_tmp(2,mo_num+1)
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integer :: occ(Nint*bit_kind_size,2)
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integer :: ne(2), i, j, ii, jj
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double precision :: E0
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! Compute Fock matrix diagonal elements
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call bitstring_to_list_ab(det_ref,occ,Ne,Nint)
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fock_diag_tmp = 0.d0
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E0 = 0.d0
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if (Ne(1) /= elec_alpha_num) then
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print *, 'Error in build_fock_tmp (alpha)', Ne(1), Ne(2)
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call debug_det(det_ref,N_int)
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stop -1
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endif
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if (Ne(2) /= elec_beta_num) then
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print *, 'Error in build_fock_tmp (beta)', Ne(1), Ne(2)
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call debug_det(det_ref,N_int)
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stop -1
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endif
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! Occupied MOs
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do ii=1,elec_alpha_num
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i = occ(ii,1)
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fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_one_e_integrals(i,i)
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E0 = E0 + mo_one_e_integrals(i,i)
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do jj=1,elec_alpha_num
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j = occ(jj,1)
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if (i==j) cycle
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fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj_anti(i,j)
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E0 = E0 + 0.5d0*mo_two_e_integrals_jj_anti(i,j)
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enddo
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do jj=1,elec_beta_num
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j = occ(jj,2)
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fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj(i,j)
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E0 = E0 + mo_two_e_integrals_jj(i,j)
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enddo
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enddo
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do ii=1,elec_beta_num
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i = occ(ii,2)
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fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_one_e_integrals(i,i)
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E0 = E0 + mo_one_e_integrals(i,i)
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do jj=1,elec_beta_num
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j = occ(jj,2)
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if (i==j) cycle
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fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj_anti(i,j)
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E0 = E0 + 0.5d0*mo_two_e_integrals_jj_anti(i,j)
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enddo
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do jj=1,elec_alpha_num
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j = occ(jj,1)
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fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj(i,j)
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enddo
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enddo
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! Virtual MOs
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do i=1,mo_num
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if (fock_diag_tmp(1,i) /= 0.d0) cycle
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fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_one_e_integrals(i,i)
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do jj=1,elec_alpha_num
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j = occ(jj,1)
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fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj_anti(i,j)
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enddo
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do jj=1,elec_beta_num
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j = occ(jj,2)
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fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj(i,j)
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enddo
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enddo
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do i=1,mo_num
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if (fock_diag_tmp(2,i) /= 0.d0) cycle
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fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_one_e_integrals(i,i)
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do jj=1,elec_beta_num
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j = occ(jj,2)
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fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj_anti(i,j)
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enddo
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do jj=1,elec_alpha_num
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j = occ(jj,1)
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fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj(i,j)
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enddo
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enddo
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fock_diag_tmp(1,mo_num+1) = E0
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fock_diag_tmp(2,mo_num+1) = E0
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end
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