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https://github.com/QuantumPackage/qp2.git
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77 lines
1.5 KiB
Org Mode
77 lines
1.5 KiB
Org Mode
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* T1
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#+begin_src f90 :comments org :tangle update_t.irp.f
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subroutine update_t1(nO,nV,f_o,f_v,r1,t1)
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implicit none
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BEGIN_DOC
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! Update the T1 amplitudes for CC
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END_DOC
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! in
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integer, intent(in) :: nO, nV
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double precision, intent(in) :: f_o(nO), f_v(nV), r1(nO, nV)
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! inout
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double precision, intent(inout) :: t1(nO, nV)
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! internal
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integer :: i,a
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!$OMP PARALLEL &
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!$OMP SHARED(nO,nV,t1,r1,cc_level_shift,f_o,f_v) &
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!$OMP PRIVATE(i,a) &
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!$OMP DEFAULT(NONE)
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!$OMP DO collapse(1)
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do a = 1, nV
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do i = 1, nO
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t1(i,a) = t1(i,a) - r1(i,a) / (f_o(i) - f_v(a) - cc_level_shift)
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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end
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#+end_src
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* T2
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#+begin_src f90 :comments org :tangle update_t.irp.f
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subroutine update_t2(nO,nV,f_o,f_v,r2,t2)
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implicit none
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BEGIN_DOC
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! Update the T2 amplitudes for CC
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END_DOC
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! in
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integer, intent(in) :: nO, nV
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double precision, intent(in) :: f_o(nO), f_v(nV), r2(nO, nO, nV, nV)
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! inout
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double precision, intent(inout) :: t2(nO, nO, nV, nV)
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! internal
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integer :: i,j,a,b
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!$OMP PARALLEL &
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!$OMP SHARED(nO,nV,t2,r2,cc_level_shift,f_o,f_v) &
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!$OMP PRIVATE(i,j,a,b) &
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!$OMP DEFAULT(NONE)
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!$OMP DO collapse(3)
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do b = 1, nV
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do a = 1, nV
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do j = 1, nO
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do i = 1, nO
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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)
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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end
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#+end_src
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