mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-12-23 12:54:35 +01:00
72 lines
1.5 KiB
Fortran
72 lines
1.5 KiB
Fortran
BEGIN_PROVIDER [ double precision, eO, (1:spin_occ_num) ]
|
|
&BEGIN_PROVIDER [ double precision, eV, (1:spin_vir_num) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Eigenvalues of the spin-orbitals
|
|
END_DOC
|
|
eO(:) = spin_fock_matrix_diag_mo(1:spin_occ_num)
|
|
eV(:) = spin_fock_matrix_diag_mo(spin_occ_num+1:spin_mo_num)
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, delta_OV, (spin_occ_num, spin_vir_num) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Energy denominator for CC
|
|
END_DOC
|
|
integer :: i, a
|
|
|
|
do a=1,spin_vir_num
|
|
do i=1,spin_occ_num
|
|
delta_OV(i,a) = eO(i) - eV(a)
|
|
! delta_OV(i,a) = min(eO(i) - eV(a), -1.d-3)
|
|
enddo
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, delta_OOVV, (spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Energy denominator for CC
|
|
END_DOC
|
|
integer :: i,j,a,b
|
|
|
|
do b=1,spin_vir_num
|
|
do a=1,spin_vir_num
|
|
do j=1,spin_occ_num
|
|
do i=1,spin_occ_num
|
|
delta_OOVV(i,j,a,b) = delta_OV(i,a) + delta_OV(j,b)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, delta_OOOVVV, (spin_occ_num,spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num,spin_vir_num) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Energy denominator for CC
|
|
END_DOC
|
|
integer :: i,j,k,a,b,c
|
|
|
|
do c=1,spin_vir_num
|
|
do b=1,spin_vir_num
|
|
do a=1,spin_vir_num
|
|
do k=1,spin_occ_num
|
|
do j=1,spin_occ_num
|
|
do i=1,spin_occ_num
|
|
delta_OOOVVV(i,j,k,a,b,c) = delta_OV(i,a) + delta_OV(j,b) + delta_OV(k,c)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
|