Commit 00473b21 authored by Lauri Himanen's avatar Lauri Himanen

Added support for multiple new XC functionals.

parent dd5c6ddc
......@@ -81,10 +81,11 @@ but can only test that the data is outputted in the correct format and
according to some general rules. These tests cannot verify that the contents
are correct.
In order to truly test the parser output, unit testing is needed. The unit
tests for this parser are located in **nwchem/test/unittests**. Unit tests provide one way
to test each parseable quantity and python has a very good [library for unit
testing](https://docs.python.org/2/library/unittest.html). When the parser
In order to truly test the parser output, regression testing is needed. The
tests for this parser are located in
**/nwchem/parser/parser-nwchem/nwchemparser/regtest**. Tests provide one way to test
each parseable quantity and python has a very good [library for unit
testing](https://docs.python.org/2/library/unittest.html). When the parser
supports a new quantity it is quite fast to create unit tests for it. These
tests will validate the parsing, and also easily detect bugs that may rise when
the code is modified in the future.
......
title "WATER 6-311G* meta-GGA XC geometry"
echo
geometry units angstroms
O 0.00000000 0.00000000 -0.06392934
H 0.76924532 0.00000000 0.52693942
H -0.76924532 0.00000000 0.52693942
end
basis
H library 6-311G*
O library 6-311G*
end
dft
iterations 50
print kinetic_energy
xc beckehandh
decomp
end
task dft energy
title "WATER 6-311G* meta-GGA XC geometry"
echo
geometry units angstroms
O 0.00000000 0.00000000 -0.06392934
H 0.76924532 0.00000000 0.52693942
H -0.76924532 0.00000000 0.52693942
end
basis
H library 6-311G*
O library 6-311G*
end
dft
iterations 50
print kinetic_energy
xc becke88 lyp
decomp
end
task dft energy
title "WATER 6-311G* meta-GGA XC geometry"
echo
geometry units angstroms
O 0.00000000 0.00000000 -0.06392934
H 0.76924532 0.00000000 0.52693942
H -0.76924532 0.00000000 0.52693942
end
basis
H library 6-311G*
O library 6-311G*
end
dft
iterations 50
print kinetic_energy
xc becke88 perdew86
decomp
end
task dft energy
title "WATER 6-311G* meta-GGA XC geometry"
echo
geometry units angstroms
O 0.00000000 0.00000000 -0.06392934
H 0.76924532 0.00000000 0.52693942
H -0.76924532 0.00000000 0.52693942
end
basis
H library 6-311G*
O library 6-311G*
end
dft
iterations 50
print kinetic_energy
xc becke88 perdew91
decomp
end
task dft energy
title "WATER 6-311G* meta-GGA XC geometry"
echo
geometry units angstroms
O 0.00000000 0.00000000 -0.06392934
H 0.76924532 0.00000000 0.52693942
H -0.76924532 0.00000000 0.52693942
end
basis
H library 6-311G*
O library 6-311G*
end
dft
iterations 50
print kinetic_energy
xc hcth120
decomp
end
task dft energy
title "WATER 6-311G* meta-GGA XC geometry"
echo
geometry units angstroms
O 0.00000000 0.00000000 -0.06392934
H 0.76924532 0.00000000 0.52693942
H -0.76924532 0.00000000 0.52693942
end
basis
H library 6-311G*
O library 6-311G*
end
dft
iterations 50
print kinetic_energy
xc hcth147
decomp
end
task dft energy
title "WATER 6-311G* meta-GGA XC geometry"
echo
geometry units angstroms
O 0.00000000 0.00000000 -0.06392934
H 0.76924532 0.00000000 0.52693942
H -0.76924532 0.00000000 0.52693942
end
basis
H library 6-311G*
O library 6-311G*
end
dft
iterations 50
print kinetic_energy
xc hcth407
decomp
end
task dft energy
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