Added support for multiple new XC functionals.

README.md

@@ -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.

parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/beckehandh/input.nw

+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

parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp/input.nw

+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

parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp86/input.nw

+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

parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp91/input.nw

+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

parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth120/input.nw

+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

parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth147/input.nw

+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

parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth407/input.nw

+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