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qp2/src/iterations/print_extrapolation.irp.f

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1.5 KiB
Fortran
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2019-01-25 11:39:31 +01:00
subroutine print_extrapolated_energy
implicit none
BEGIN_DOC
! Print the extrapolated energy in the output
END_DOC
integer :: i,k
if (N_iter< 2) then
return
endif
write(*,'(A)') ''
write(*,'(A)') 'Extrapolated energies'
write(*,'(A)') '------------------------'
write(*,'(A)') ''
print *, ''
print *, 'State ', 1
print *, ''
write(*,*) '=========== ', '==================='
write(*,*) 'minimum PT2 ', 'Extrapolated energy'
write(*,*) '=========== ', '==================='
do k=2,min(N_iter,8)
write(*,'(F11.4,2X,F18.8)') pt2_iterations(1,N_iter+1-k), extrapolated_energy(k,1)
enddo
write(*,*) '=========== ', '==================='
do i=2, min(N_states,N_det)
print *, ''
print *, 'State ', i
print *, ''
write(*,*) '=========== ', '=================== ', '=================== ', '==================='
write(*,*) 'minimum PT2 ', 'Extrapolated energy ', ' Excitation (a.u) ', ' Excitation (eV) '
write(*,*) '=========== ', '=================== ', '=================== ', '==================='
do k=2,min(N_iter,8)
write(*,'(F11.4,X,3(X,F18.8))') pt2_iterations(i,N_iter+1-k), extrapolated_energy(k,i), &
extrapolated_energy(k,i) - extrapolated_energy(k,1), &
(extrapolated_energy(k,i) - extrapolated_energy(k,1) ) * 27.211396641308d0
enddo
write(*,*) '=========== ', '=================== ', '=================== ', '==================='
enddo
print *, ''
end subroutine