Multicomponent Hartree-Fock calculations don't work #18
Description
Hi,
I tried to run some multicomponent HF calculations with nAPMO but I found the code does not work. For example, the following input
molecule [e-:0]{
H_1 0.00000 0.75545 -0.47116
H 0.00000 -0.75545 -0.47116
O 0.00000 0.00000 0.11779
}
basis {
e- STO-3G
H_1 DZSNB
}
scf {
hf
numeric
aux_basis
aux_basis_ldep = 1.0e-7
aux_basis_lmax = 1
}
grid {
e- [100, 110]
H_1 [100, 110]
}
crashes with the error
$ python3 ../bin/napmo h2o.numeric.inp
/home/work/nAPMO/samples/../bin/napmo:51: SyntaxWarning: invalid escape sequence '\ '
"""
==================================================
_______ _______ ______ _______ _______
| | | _ | __ \ | | |
| | | __/ | - |
|__|____|___|___|___| |__|_|__|_______|
NAPMO QUANTUM CHEMISTRY PACKAGE
Posada E. F. Reyes A.
Temple University
International Centre for Theoretical Physics
National University of Colombia
2021
[email protected]
--------------------------------------------------
NAPMO is working with the following input file:
# Molecule definition:
molecule [e-:0]{
H_1 0.00000 0.75545 -0.47116
H 0.00000 -0.75545 -0.47116
O 0.00000 0.00000 0.11779
}
basis {
e- STO-3G
H_1 DZSNB
}
scf {
hf
numeric
aux_basis
aux_basis_ldep = 1.0e-7
aux_basis_lmax = 1
}
grid {
e- [100, 110]
H_1 [100, 110]
}
==================================================
Object: MolecularSystem
--------------------------------------------------
Symbol N origin(BOHR) Basis
--------------------------------------------------
H_1 1 0.000000 1.427593 -0.890363 DZSNB
H 1 0.000000 1.427593 -0.890363 STO-3G
H 1 0.000000 -1.427593 -0.890363 STO-3G
O 8 0.000000 0.000000 0.222591 STO-3G
--------------------------------------------------
==================================================
Object: BasisSet Particle: O
--------------------------------------------------
Name: STO-3G Length: 5
l zeta Coeff Norma
------------------------------------------------
s 130.709321 0.154329 27.551168
s 23.808866 0.535328 7.681820
s 6.443608 0.444635 2.882418
s 5.033151 -0.099967 2.394915
s 1.169596 0.399513 0.801562
s 0.380389 0.700115 0.345208
p 5.033151 0.155916 10.745833
p 1.169596 0.607684 1.733744
p 0.380389 0.391957 0.425819
--------------------------------------------------
==================================================
Object: BasisSet Particle: H
--------------------------------------------------
Name: STO-3G Length: 1
l zeta Coeff Norma
------------------------------------------------
s 3.425251 0.154329 1.794442
s 0.623914 0.535328 0.500326
s 0.168855 0.444635 0.187735
--------------------------------------------------
==================================================
Object: BasisSet Particle: H_1
--------------------------------------------------
Name: DZSNB Length: 2
l zeta Coeff Norma
------------------------------------------------
s 29.292661 1.000000 8.973858
s 20.175831 1.000000 6.784747
--------------------------------------------------
Charges description:
Symbol Charge Multi
-----------------------
H_1 0 0
e- 0 1
-----------------------
e-alpha: 5 e-beta: 5
--------------------------------------------------
SCF setup:
Method: rhf
Kind: numeric
Direct: False
E Tol: 1.000e-07
Dens Tol: 1.000e-07
E Tol NUM: 1.000e-07
Point charges energy: 4.41949152
Starting Multi SCF Calculation...
Iter Energy Total E Delta(E)
1 -79.3161108 -74.8966193 -74.8966193
2 -79.3394840 -74.9199925 -0.0233732
3 -79.3405382 -74.9210467 -0.0010542
4 -79.3406324 -74.9211409 -0.0000943
5 -79.3406467 -74.9211552 -0.0000142
6 -79.3406491 -74.9211576 -0.0000024
7 -79.3406496 -74.9211580 -0.0000004
8 -79.3406496 -74.9211581 -0.0000001
Traceback (most recent call last):
File "/home/work/nAPMO/samples/../bin/napmo", line 105, in <module>
system.solve()
~~~~~~~~~~~~^^
File "/home/work/nAPMO/build/lib.linux-x86_64-cpython-313/napmo/system/napmo_system.py", line 93, in solve
self.solver = method(self.system, options=self.data.scf)
~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/work/nAPMO/build/lib.linux-x86_64-cpython-313/napmo/solver/hf_solver.py", line 96, in __init__
if isinstance(electronic_grid, napmo.BeckeGrid):
^^^^^^^^^^^^^^^
UnboundLocalError: cannot access local variable 'electronic_grid' where it is not associated with a value