209 lines
3.9 KiB
Fortran
209 lines
3.9 KiB
Fortran
! 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
|
|
|
|
! 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, iunit
|
|
integer, external :: getunitandopen
|
|
|
|
if (write_amplitudes) then
|
|
iunit = getUnitAndOpen(trim(ezfio_filename)//'/work/T1','w')
|
|
do a = 1, nV
|
|
do i = 1, nO
|
|
write(iunit,'(F20.12)') t1(i,a)
|
|
enddo
|
|
enddo
|
|
close(iunit)
|
|
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, iunit
|
|
integer, external :: getunitandopen
|
|
|
|
if (write_amplitudes) then
|
|
iunit = getUnitAndOpen(trim(ezfio_filename)//'/work/T2','w')
|
|
do b = 1, nV
|
|
do a = 1, nV
|
|
do j = 1, nO
|
|
do i = 1, nO
|
|
write(iunit,'(F20.12)') t2(i,j,a,b)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
close(iunit)
|
|
endif
|
|
|
|
end
|
|
|
|
! 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, iunit
|
|
logical :: ok
|
|
integer, external :: getunitandopen
|
|
|
|
if (read_amplitudes) then
|
|
iunit = getUnitAndOpen(trim(ezfio_filename)//'/work/T1','r')
|
|
do a = 1, nV
|
|
do i = 1, nO
|
|
read(iunit,'(F20.12)') t1(i,a)
|
|
enddo
|
|
enddo
|
|
close(iunit)
|
|
endif
|
|
|
|
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, iunit
|
|
logical :: ok
|
|
|
|
integer, external :: getunitandopen
|
|
|
|
if (read_amplitudes) then
|
|
iunit = getUnitAndOpen(trim(ezfio_filename)//'/work/T2','r')
|
|
do b = 1, nV
|
|
do a = 1, nV
|
|
do j = 1, nO
|
|
do i = 1, nO
|
|
read(iunit,'(F20.12)') t2(i,j,a,b)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
close(iunit)
|
|
endif
|
|
|
|
end
|