qp2/src/utils_cc/org/guess_t.org

• Guess
  • T1
  • T2
• Write
  • T1
  • T2
• Read
  • T1
  • T2

Guess

T1

subroutine guess_t1(nO,nV,f_o,f_v,f_ov,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), f_ov(nO,nV)

  ! inout
  double precision, intent(out) :: t1(nO, nV)

  ! internal
  integer                       :: i,a

  if (trim(cc_guess_t1) == 'none') then
     t1 = 0d0
  else if (trim(cc_guess_t1) == 'MP') then
    do a = 1, nV
      do i = 1, nO
        t1(i,a) = f_ov(i,a) / (f_o(i) - f_v(a) - cc_level_shift_guess)
      enddo
    enddo
  else if (trim(cc_guess_t1) == 'read') then
    call read_t1(nO,nV,t1)
  else
    print*, 'Unknown cc_guess_t1 type: '//trim(cc_guess_t1)
    call abort
  endif
  
end

T2

subroutine guess_t2(nO,nV,f_o,f_v,v_oovv,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), v_oovv(nO, nO, nV, nV)

  ! inout
  double precision, intent(out) :: t2(nO, nO, nV, nV)

  ! internal
  integer                       :: i,j,a,b

  if (trim(cc_guess_t2) == 'none') then
    t2 = 0d0
  else if (trim(cc_guess_t2) == 'MP') then
    do b = 1, nV
      do a = 1, nV
        do j = 1, nO
          do i = 1, nO
            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)
          enddo
        enddo
      enddo
    enddo
  else if (trim(cc_guess_t2) == 'read') then
    call read_t2(nO,nV,t2)
  else
    print*, 'Unknown cc_guess_t1 type: '//trim(cc_guess_t2)
    call abort
  endif
  
end

Write

T1

subroutine write_t1(nO,nV,t1)

  implicit none

  BEGIN_DOC
  ! Write the T1 amplitudes for CC
  END_DOC

  ! in
  integer, intent(in)          :: nO, nV
  double precision, intent(in) :: t1(nO, nV)

  ! internal
  integer                      :: i,a

  if (cc_write_t1) then
    open(unit=11, file=trim(ezfio_filename)//'/cc_utils/T1')
    do a = 1, nV
      do i = 1, nO
         write(11,'(F20.12)') t1(i,a)
      enddo
    enddo
    close(11)
  endif
  
end

T2

subroutine write_t2(nO,nV,t2)

  implicit none

  BEGIN_DOC
  ! Write the T2 amplitudes for CC
  END_DOC

  ! in
  integer, intent(in)          :: nO, nV
  double precision, intent(in) :: t2(nO, nO, nV, nV)

  ! internal
  integer                      :: i,j,a,b

  if (cc_write_t2) then
    open(unit=11, file=trim(ezfio_filename)//'/cc_utils/T2')
    do b = 1, nV
      do a = 1, nV
        do j = 1, nO
          do i = 1, nO
             write(11,'(F20.12)') t2(i,j,a,b)
          enddo
        enddo
      enddo
    enddo
    close(11)
  endif
  
end

Read

T1

subroutine read_t1(nO,nV,t1)

  implicit none

  BEGIN_DOC
  ! Read the T1 amplitudes for CC
  END_DOC

  ! in
  integer, intent(in)           :: nO, nV
  double precision, intent(out) :: t1(nO, nV)

  ! internal
  integer                       :: i,a
  logical                       :: ok

  inquire(file=trim(ezfio_filename)//'/cc_utils/T1', exist=ok)
  if (.not. ok) then
     print*, 'There is no file'// trim(ezfio_filename)//'/cc_utils/T1'
     print*, 'Do a first calculation with cc_write_t1 = True'
     print*, 'and cc_guess_t1 /= read before setting cc_guess_t1 = read'
     call abort
  endif
  open(unit=11, file=trim(ezfio_filename)//'/cc_utils/T1')
  do a = 1, nV
    do i = 1, nO
       read(11,'(F20.12)') t1(i,a)
    enddo
  enddo
  close(11)
  
end

T2

subroutine read_t2(nO,nV,t2)

  implicit none

  BEGIN_DOC
  ! Read the T2 amplitudes for CC
  END_DOC

  ! in
  integer, intent(in)           :: nO, nV
  double precision, intent(out) :: t2(nO, nO, nV, nV)

  ! internal
  integer                       :: i,j,a,b
  logical                       :: ok

  inquire(file=trim(ezfio_filename)//'/cc_utils/T1', exist=ok)
  if (.not. ok) then
     print*, 'There is no file'// trim(ezfio_filename)//'/cc_utils/T1'
     print*, 'Do a first calculation with cc_write_t2 = True'
     print*, 'and cc_guess_t2 /= read before setting cc_guess_t2 = read'
     call abort
  endif
  open(unit=11, file=trim(ezfio_filename)//'/cc_utils/T2')
  do b = 1, nV
    do a = 1, nV
      do j = 1, nO
        do i = 1, nO
           read(11,'(F20.12)') t2(i,j,a,b)
        enddo
      enddo
    enddo
  enddo
  close(11)
  
end