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75 lines
1.7 KiB
Fortran
75 lines
1.7 KiB
Fortran
BEGIN_PROVIDER [ double precision, eO, (1:spin_occ_num) ]
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&BEGIN_PROVIDER [ double precision, eV, (1:spin_vir_num) ]
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implicit none
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BEGIN_DOC
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! Eigenvalues of the spin-orbitals
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END_DOC
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eO(:) = spin_fock_matrix_diag_mo(1:spin_occ_num)
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eV(:) = spin_fock_matrix_diag_mo(spin_occ_num+1:spin_mo_num)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, delta_OV, (spin_occ_num, spin_vir_num) ]
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implicit none
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BEGIN_DOC
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! Energy denominator for CC
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END_DOC
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integer :: i, a
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do a=1,spin_vir_num
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do i=1,spin_occ_num
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delta_OV(i,a) = eO(i) - eV(a)
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! delta_OV(i,a) = min(eO(i) - eV(a), -1.d-3)
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if (delta_OV(i,a) == 0.d0) delta_OV(i,a) = 1.d-1
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, delta_OOVV, (spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num) ]
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implicit none
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BEGIN_DOC
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! Energy denominator for CC
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END_DOC
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integer :: i,j,a,b
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do b=1,spin_vir_num
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do a=1,spin_vir_num
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do j=1,spin_occ_num
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do i=1,spin_occ_num
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delta_OOVV(i,j,a,b) = delta_OV(i,a) + delta_OV(j,b)
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if (delta_OOVV(i,j,a,b) == 0.d0) delta_OOVV(i,j,a,b) = 1.d-1
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, delta_OOOVVV, (spin_occ_num,spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num,spin_vir_num) ]
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implicit none
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BEGIN_DOC
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! Energy denominator for CC
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END_DOC
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integer :: i,j,k,a,b,c
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do c=1,spin_vir_num
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do b=1,spin_vir_num
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do a=1,spin_vir_num
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do k=1,spin_occ_num
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do j=1,spin_occ_num
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do i=1,spin_occ_num
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delta_OOOVVV(i,j,k,a,b,c) = delta_OV(i,a) + delta_OV(j,b) + delta_OV(k,c)
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if (delta_OOOVVV(i,j,k,a,b,c) == 0.d0) delta_OOOVVV(i,j,k,a,b,c) = 1.d-1
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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