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121 lines
2.6 KiB
FortranFixed
121 lines
2.6 KiB
FortranFixed
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BEGIN_PROVIDER [ double precision, spin_fock_matrix_mo, (spin_mo_num, spin_mo_num) ]
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implicit none
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BEGIN_DOC
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! Fock matrix in the spin-orbital basis
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END_DOC
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integer :: p,q
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double precision :: F(mo_num,mo_num)
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spin_fock_matrix_mo = 0.d0
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call get_fock_matrix_alpha(hf_bitmask,F)
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do q=1,spin_mo_num,2
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do p=1,spin_mo_num,2
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spin_fock_matrix_mo(p,q) = F((p+1)/2, (q+1)/2)
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enddo
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enddo
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call get_fock_matrix_beta (hf_bitmask,F)
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do q=2,spin_mo_num,2
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do p=2,spin_mo_num,2
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spin_fock_matrix_mo(p,q) = F((p+1)/2, (q+1)/2)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, spin_fock_matrix_diag_mo, (spin_mo_num) ]
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implicit none
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BEGIN_DOC
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! Diagonal of the Fock matrix in the spin-orbital basis
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END_DOC
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integer :: p
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do p=1,spin_mo_num
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spin_fock_matrix_diag_mo(p) = spin_fock_matrix_mo(p,p)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, spin_fock_matrix_mo_oo, (spin_occ_num, spin_occ_num) ]
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implicit none
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BEGIN_DOC
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! Occupied-Occupied block of the Fock matrix in the spin-orbital basis
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END_DOC
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integer :: p,q
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do q=1,spin_occ_num
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do p=1,spin_occ_num
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spin_fock_matrix_mo_oo(p,q) = spin_fock_matrix_mo(p,q)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, spin_fock_matrix_mo_vv, (spin_vir_num, spin_vir_num) ]
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implicit none
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BEGIN_DOC
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! Virtual-Virtual block of the Fock matrix in the spin-orbital basis
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END_DOC
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integer :: p,q
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do q=1,spin_vir_num
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do p=1,spin_vir_num
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spin_fock_matrix_mo_vv(p,q) = spin_fock_matrix_mo(p+spin_occ_num, q+spin_occ_num)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, spin_fock_matrix_mo_ov, (spin_occ_num, spin_vir_num) ]
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implicit none
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BEGIN_DOC
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! Occupied-Virtual block of the Fock matrix in the spin-orbital basis
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END_DOC
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integer :: p,q
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do q=1,spin_vir_num
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do p=1,spin_occ_num
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spin_fock_matrix_mo_ov(p,q) = spin_fock_matrix_mo(p, q+spin_occ_num)
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enddo
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enddo
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END_PROVIDER
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subroutine get_fock_matrix_alpha(det,F)
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implicit none
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BEGIN_DOC
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! Returns the alpha Fock matrix in MO basis associated with the determinant given as input
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END_DOC
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integer(bit_kind), intent(in) :: det(N_int,2)
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double precision, intent(out) :: F(mo_num,mo_num)
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integer :: i,j,k
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F(:,:) = fock_operator_closed_shell_ref_bitmask(:,:)
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end
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subroutine get_fock_matrix_beta(det,F)
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implicit none
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BEGIN_DOC
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! Returns the beta Fock matrix in MO basis associated with the determinant given as input
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END_DOC
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integer(bit_kind), intent(in) :: det(N_int,2)
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double precision, intent(out) :: F(mo_num,mo_num)
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integer :: i,j,k
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F(:,:) = fock_operator_closed_shell_ref_bitmask(:,:)
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end
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