Added support for multiple new XC functionals.

00473b21 · Lauri Himanen · dd5c6ddc · 00473b21 · 00473b21 · 00473b21
Commit 00473b21 authored Sep 12, 2016 by Lauri Himanen
--- a/test/unittests/nwchem_6.6/dft/force/input.zmat
+++ b/test/unittests/nwchem_6.6/dft/force/input.zmat
--- a/test/unittests/nwchem_6.6/dft/force/output.out
+++ b/test/unittests/nwchem_6.6/dft/force/output.out
--- a/test/unittests/nwchem_6.6/dft/functionals/b3lyp/input.b
+++ b/test/unittests/nwchem_6.6/dft/functionals/b3lyp/input.b
--- a/test/unittests/nwchem_6.6/dft/functionals/b3lyp/input.b^-1
+++ b/test/unittests/nwchem_6.6/dft/functionals/b3lyp/input.b^-1
--- a/test/unittests/nwchem_6.6/dft/functionals/b3lyp/input.c
+++ b/test/unittests/nwchem_6.6/dft/functionals/b3lyp/input.c
--- a/test/unittests/nwchem_6.6/dft/functionals/b3lyp/input.db
+++ b/test/unittests/nwchem_6.6/dft/functionals/b3lyp/input.db
--- a/test/unittests/nwchem_6.6/dft/functionals/b3lyp/input.gridpts.0
+++ b/test/unittests/nwchem_6.6/dft/functionals/b3lyp/input.gridpts.0
--- a/test/unittests/nwchem_6.6/dft/functionals/b3lyp/input.movecs
+++ b/test/unittests/nwchem_6.6/dft/functionals/b3lyp/input.movecs
--- a/test/unittests/nwchem_6.6/dft/functionals/b3lyp/input.nw
+++ b/test/unittests/nwchem_6.6/dft/functionals/b3lyp/input.nw
--- a/test/unittests/nwchem_6.6/dft/functionals/b3lyp/input.p
+++ b/test/unittests/nwchem_6.6/dft/functionals/b3lyp/input.p
--- a/test/unittests/nwchem_6.6/dft/functionals/b3lyp/input.zmat
+++ b/test/unittests/nwchem_6.6/dft/functionals/b3lyp/input.zmat
--- a/test/unittests/nwchem_6.6/dft/functionals/b3lyp/output.out
+++ b/test/unittests/nwchem_6.6/dft/functionals/b3lyp/output.out
--- a/test/unittests/nwchem_6.6/dft/functionals/pbe/input.b
+++ b/test/unittests/nwchem_6.6/dft/functionals/pbe/input.b
--- a/test/unittests/nwchem_6.6/dft/functionals/pbe/input.b^-1
+++ b/test/unittests/nwchem_6.6/dft/functionals/pbe/input.b^-1
--- a/test/unittests/nwchem_6.6/dft/functionals/pbe/input.c
+++ b/test/unittests/nwchem_6.6/dft/functionals/pbe/input.c
--- a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/beckehandh/input.db
+++ b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/beckehandh/input.db
--- a/test/unittests/nwchem_6.6/dft/functionals/pbe/input.gridpts.0
+++ b/test/unittests/nwchem_6.6/dft/functionals/pbe/input.gridpts.0
--- a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/beckehandh/input.movecs
+++ b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/beckehandh/input.movecs
--- a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/beckehandh/input.nw
+++ b/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
--- a/test/unittests/nwchem_6.6/dft/functionals/pbe/input.p
+++ b/test/unittests/nwchem_6.6/dft/functionals/pbe/input.p