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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/guess_t.irp.f
Anthony Scemama 4d9e28438c
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continuous-integration/drone/push Build is failing
Improved I/O in CCSD
2023-06-12 14:05:36 +02:00

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