mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-01 13:43:40 +02:00
209 lines
3.9 KiB
Fortran
209 lines
3.9 KiB
Fortran
! T1
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subroutine guess_t1(nO,nV,f_o,f_v,f_ov,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), f_ov(nO,nV)
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! inout
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double precision, intent(out) :: t1(nO, nV)
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! internal
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integer :: i,a
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if (trim(cc_guess_t1) == 'none') then
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t1 = 0d0
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else if (trim(cc_guess_t1) == 'MP') then
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do a = 1, nV
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do i = 1, nO
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t1(i,a) = f_ov(i,a) / (f_o(i) - f_v(a) - cc_level_shift_guess)
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enddo
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enddo
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else if (trim(cc_guess_t1) == 'read') then
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call read_t1(nO,nV,t1)
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else
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print*, 'Unknown cc_guess_t1 type: '//trim(cc_guess_t1)
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call abort
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endif
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end
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! T2
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subroutine guess_t2(nO,nV,f_o,f_v,v_oovv,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), v_oovv(nO, nO, nV, nV)
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! inout
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double precision, intent(out) :: t2(nO, nO, nV, nV)
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! internal
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integer :: i,j,a,b
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if (trim(cc_guess_t2) == 'none') then
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t2 = 0d0
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else if (trim(cc_guess_t2) == 'MP') then
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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) = v_oovv(i,j,a,b) / (f_o(i) + f_o(j) - f_v(a) - f_v(b) - cc_level_shift_guess)
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enddo
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enddo
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enddo
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enddo
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else if (trim(cc_guess_t2) == 'read') then
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call read_t2(nO,nV,t2)
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else
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print*, 'Unknown cc_guess_t1 type: '//trim(cc_guess_t2)
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call abort
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endif
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end
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! T1
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subroutine write_t1(nO,nV,t1)
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implicit none
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BEGIN_DOC
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! Write 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) :: t1(nO, nV)
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! internal
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integer :: i,a, iunit
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integer, external :: getunitandopen
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if (write_amplitudes) then
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iunit = getUnitAndOpen(trim(ezfio_filename)//'/work/T1','w')
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do a = 1, nV
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do i = 1, nO
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write(iunit,'(F20.12)') t1(i,a)
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enddo
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enddo
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close(iunit)
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endif
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end
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! T2
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subroutine write_t2(nO,nV,t2)
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implicit none
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BEGIN_DOC
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! Write 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) :: t2(nO, nO, nV, nV)
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! internal
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integer :: i,j,a,b, iunit
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integer, external :: getunitandopen
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if (write_amplitudes) then
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iunit = getUnitAndOpen(trim(ezfio_filename)//'/work/T2','w')
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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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write(iunit,'(F20.12)') t2(i,j,a,b)
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enddo
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enddo
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enddo
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enddo
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close(iunit)
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endif
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end
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! T1
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subroutine read_t1(nO,nV,t1)
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implicit none
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BEGIN_DOC
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! Read 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(out) :: t1(nO, nV)
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! internal
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integer :: i,a, iunit
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logical :: ok
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integer, external :: getunitandopen
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if (read_amplitudes) then
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iunit = getUnitAndOpen(trim(ezfio_filename)//'/work/T1','r')
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do a = 1, nV
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do i = 1, nO
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read(iunit,'(F20.12)') t1(i,a)
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enddo
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enddo
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close(iunit)
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endif
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end
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! T2
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subroutine read_t2(nO,nV,t2)
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implicit none
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BEGIN_DOC
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! Read 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(out) :: t2(nO, nO, nV, nV)
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! internal
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integer :: i,j,a,b, iunit
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logical :: ok
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integer, external :: getunitandopen
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if (read_amplitudes) then
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iunit = getUnitAndOpen(trim(ezfio_filename)//'/work/T2','r')
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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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read(iunit,'(F20.12)') t2(i,j,a,b)
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enddo
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enddo
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enddo
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enddo
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close(iunit)
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endif
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end
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