Hi everyone,
I have been trying to print some global options for testing purposes, but I call that function I got error message as follows:
Traceback (most recent call last):
File “/*********/psi4/objdir/stage/usr/local/bin/psi4”, line 210, in
exec(content)
File “”, line 41, in
RuntimeError:
Fatal Error: don’t know how to convert to a string
Error occurred in file: /*********/psi4/psi4/src/psi4/liboptions/liboptions.h on line: 52
The most recent 5 function calls were:
This is my input:
!!!#! Sample
import psi4
memory 450 mb
molecule O {
0 3
O
}
set {
basis puo_psi4
reference rohf
guess gwh
docc [2,0,0,0,0,0,0,1]
socc [0,0,0,0,0,1,1,0]
!!!# relativistic dkh
dkh_order 3
frozen_docc [0,0,0,0,0,0,0,0]
units angstrom
print_MOs true
!!!# print 2
SCF_TYPE PK
}
!!!#props = [‘MULLIKEN_CHARGES’, ‘LOWDIN_CHARGES’, ‘MO_EXTENTS’, ‘NO_OCCUPATIONS’]
E_scf,wfn=energy(‘scf’,return_wfn=True)
psi4.get_global_option(‘basis’)
psi4.print_out(“THIS IS A TEST!! \n”)
psi4.core.print_global_options()
psi4.core.set_local_option(‘MYPLUGIN’, ‘PRINT’, 1)
psi4.core.print_variables()
!!!#psi4.core.print_options()
!!!#oeprop(wfn,‘MULLIKEN_CHARGES’, ‘LOWDIN_CHARGES’, ‘MO_EXTENTS’, ‘NO_OCCUPATIONS’,title=‘rohf_properties’)
!!!#energy(‘ccsd(t)’)
!!!#energy(‘bccd(t)’)
It seems like whenever I’m trying to call “psi4.core.print_global_options()” or "psi4.core.print_options() " I got this problem.
Does anybody know why? Any help will be deeply appreciated.
-Rulin