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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-13 14:34:30 +02:00
qp2/src/utils_cc/update_t.irp.f

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