74 lines
1.4 KiB
Fortran
74 lines
1.4 KiB
Fortran
! T1
|
|
|
|
subroutine update_t1(nO,nV,f_o,f_v,r1,t1)
|
|
|
|
implicit none
|
|
|
|
BEGIN_DOC
|
|
! Update the T1 amplitudes for CC
|
|
END_DOC
|
|
|
|
! in
|
|
integer, intent(in) :: nO, nV
|
|
double precision, intent(in) :: f_o(nO), f_v(nV), r1(nO, nV)
|
|
|
|
! inout
|
|
double precision, intent(inout) :: t1(nO, nV)
|
|
|
|
! internal
|
|
integer :: i,a
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP SHARED(nO,nV,t1,r1,cc_level_shift,f_o,f_v) &
|
|
!$OMP PRIVATE(i,a) &
|
|
!$OMP DEFAULT(NONE)
|
|
!$OMP DO
|
|
do a = 1, nV
|
|
do i = 1, nO
|
|
t1(i,a) = t1(i,a) - r1(i,a) / (f_o(i) - f_v(a) - cc_level_shift)
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
end
|
|
|
|
! T2
|
|
|
|
subroutine update_t2(nO,nV,f_o,f_v,r2,t2)
|
|
|
|
implicit none
|
|
|
|
BEGIN_DOC
|
|
! Update the T2 amplitudes for CC
|
|
END_DOC
|
|
|
|
! in
|
|
integer, intent(in) :: nO, nV
|
|
double precision, intent(in) :: f_o(nO), f_v(nV), r2(nO, nO, nV, nV)
|
|
|
|
! inout
|
|
double precision, intent(inout) :: t2(nO, nO, nV, nV)
|
|
|
|
! internal
|
|
integer :: i,j,a,b
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP SHARED(nO,nV,t2,r2,cc_level_shift,f_o,f_v) &
|
|
!$OMP PRIVATE(i,j,a,b) &
|
|
!$OMP DEFAULT(NONE)
|
|
!$OMP DO
|
|
do b = 1, nV
|
|
do a = 1, nV
|
|
do j = 1, nO
|
|
do i = 1, nO
|
|
t2(i,j,a,b) = t2(i,j,a,b) - r2(i,j,a,b) / (f_o(i) + f_o(j) - f_v(a) - f_v(b) - cc_level_shift)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
end
|