From 00473b214b03dede36b42e9115ec91630de9836c Mon Sep 17 00:00:00 2001
From: Lauri Himanen <lauri.himanen@aalto.fi>
Date: Mon, 12 Sep 2016 16:31:52 +0300
Subject: [PATCH] Added support for multiple new XC functionals.
---
README.md | 9 +-
.../nwchemparser/regtest}/README.md | 0
.../regtest}/nwchem_6.6/dft/energy/input.b | Bin
.../regtest}/nwchem_6.6/dft/energy/input.b^-1 | Bin
.../regtest}/nwchem_6.6/dft/energy/input.c | Bin
.../regtest}/nwchem_6.6/dft/energy/input.db | Bin
.../nwchem_6.6/dft/energy/input.gridpts.0 | Bin
.../nwchem_6.6/dft/energy/input.movecs | Bin
.../regtest}/nwchem_6.6/dft/energy/input.nw | 0
.../regtest}/nwchem_6.6/dft/energy/input.p | Bin
.../regtest}/nwchem_6.6/dft/energy/input.zmat | Bin
.../regtest}/nwchem_6.6/dft/energy/output.out | 0
.../regtest}/nwchem_6.6/dft/force/input.b | Bin
.../regtest}/nwchem_6.6/dft/force/input.b^-1 | Bin
.../regtest}/nwchem_6.6/dft/force/input.c | Bin
.../regtest}/nwchem_6.6/dft/force/input.db | Bin
.../nwchem_6.6/dft/force/input.gridpts.0 | Bin
.../nwchem_6.6/dft/force/input.movecs | Bin
.../regtest}/nwchem_6.6/dft/force/input.nw | 0
.../regtest}/nwchem_6.6/dft/force/input.p | Bin
.../regtest}/nwchem_6.6/dft/force/input.zmat | Bin
.../regtest}/nwchem_6.6/dft/force/output.out | 0
.../nwchem_6.6/dft/functionals/b3lyp/input.b | Bin
.../dft/functionals/b3lyp/input.b^-1 | Bin
.../nwchem_6.6/dft/functionals/b3lyp/input.c | Bin
.../nwchem_6.6/dft/functionals/b3lyp/input.db | Bin
.../dft/functionals/b3lyp/input.gridpts.0 | Bin
.../dft/functionals/b3lyp/input.movecs | Bin
.../nwchem_6.6/dft/functionals/b3lyp/input.nw | 0
.../nwchem_6.6/dft/functionals/b3lyp/input.p | Bin
.../dft/functionals/b3lyp/input.zmat | Bin
.../dft/functionals/b3lyp/output.out | 0
.../dft/functionals/beckehandh}/input.b | Bin
.../dft/functionals/beckehandh}/input.b^-1 | Bin
.../dft/functionals/beckehandh}/input.c | Bin
.../dft/functionals/beckehandh/input.db | Bin 0 -> 729072 bytes
.../functionals/beckehandh}/input.gridpts.0 | Bin
.../dft/functionals/beckehandh/input.movecs | Bin 0 -> 5956 bytes
.../dft/functionals/beckehandh/input.nw | 18 +
.../dft/functionals/beckehandh}/input.p | Bin
.../dft/functionals/beckehandh}/input.zmat | Bin
.../dft/functionals/beckehandh/output.out | 684 +++++++++++
.../nwchem_6.6/dft/functionals/blyp}/input.b | Bin
.../dft/functionals/blyp}/input.b^-1 | Bin
.../nwchem_6.6/dft/functionals/blyp}/input.c | Bin
.../nwchem_6.6/dft/functionals/blyp/input.db | Bin 0 -> 729073 bytes
.../dft/functionals/blyp}/input.gridpts.0 | Bin
.../dft/functionals/blyp/input.movecs | Bin 0 -> 5956 bytes
.../nwchem_6.6/dft/functionals/blyp/input.nw | 18 +
.../nwchem_6.6/dft/functionals/blyp}/input.p | Bin
.../dft/functionals/blyp}/input.zmat | Bin
.../dft/functionals/blyp/output.out | 687 +++++++++++
.../nwchem_6.6/dft/functionals/bp86/input.b | Bin 0 -> 240 bytes
.../dft/functionals/bp86/input.b^-1 | Bin 0 -> 240 bytes
.../nwchem_6.6/dft/functionals/bp86}/input.c | Bin
.../nwchem_6.6/dft/functionals/bp86/input.db | Bin 0 -> 729078 bytes
.../dft/functionals/bp86/input.gridpts.0 | Bin 0 -> 294936 bytes
.../dft/functionals/bp86/input.movecs | Bin 0 -> 5956 bytes
.../nwchem_6.6/dft/functionals/bp86/input.nw | 18 +
.../nwchem_6.6/dft/functionals/bp86/input.p | Bin 0 -> 96 bytes
.../dft/functionals/bp86/input.zmat | Bin 0 -> 48 bytes
.../dft/functionals/bp86/output.out | 686 +++++++++++
.../nwchem_6.6/dft/functionals/bp91/input.b | Bin 0 -> 240 bytes
.../dft/functionals/bp91/input.b^-1 | Bin 0 -> 240 bytes
.../nwchem_6.6/dft/functionals/bp91/input.c | Bin 0 -> 96 bytes
.../nwchem_6.6/dft/functionals/bp91/input.db | Bin 0 -> 729078 bytes
.../dft/functionals/bp91/input.gridpts.0 | Bin 0 -> 294936 bytes
.../dft/functionals/bp91/input.movecs | Bin 0 -> 5956 bytes
.../nwchem_6.6/dft/functionals/bp91/input.nw | 18 +
.../nwchem_6.6/dft/functionals/bp91/input.p | Bin 0 -> 96 bytes
.../dft/functionals/bp91/input.zmat | Bin 0 -> 48 bytes
.../dft/functionals/bp91/output.out | 686 +++++++++++
.../dft/functionals/hcth120/input.b | Bin 0 -> 240 bytes
.../dft/functionals/hcth120/input.b^-1 | Bin 0 -> 240 bytes
.../dft/functionals/hcth120/input.c | Bin 0 -> 96 bytes
.../dft/functionals/hcth120/input.db | Bin 0 -> 729069 bytes
.../dft/functionals/hcth120/input.gridpts.0 | Bin 0 -> 294936 bytes
.../dft/functionals/hcth120/input.movecs | Bin 0 -> 5956 bytes
.../dft/functionals/hcth120/input.nw | 18 +
.../dft/functionals/hcth120/input.p | Bin 0 -> 96 bytes
.../dft/functionals/hcth120/input.zmat | Bin 0 -> 48 bytes
.../dft/functionals/hcth120/output.out | 682 +++++++++++
.../dft/functionals/hcth147/input.b | Bin 0 -> 240 bytes
.../dft/functionals/hcth147/input.b^-1 | Bin 0 -> 240 bytes
.../dft/functionals/hcth147/input.c | Bin 0 -> 96 bytes
.../dft/functionals/hcth147/input.db | Bin 0 -> 729069 bytes
.../dft/functionals/hcth147/input.gridpts.0 | Bin 0 -> 294936 bytes
.../dft/functionals/hcth147/input.movecs | Bin 0 -> 5956 bytes
.../dft/functionals/hcth147/input.nw | 18 +
.../dft/functionals/hcth147/input.p | Bin 0 -> 96 bytes
.../dft/functionals/hcth147/input.zmat | Bin 0 -> 48 bytes
.../dft/functionals/hcth147/output.out | 682 +++++++++++
.../dft/functionals/hcth407/input.b | Bin 0 -> 240 bytes
.../dft/functionals/hcth407/input.b^-1 | Bin 0 -> 240 bytes
.../dft/functionals/hcth407/input.c | Bin 0 -> 96 bytes
.../dft/functionals/hcth407/input.db | Bin 0 -> 729069 bytes
.../dft/functionals/hcth407/input.gridpts.0 | Bin 0 -> 294936 bytes
.../dft/functionals/hcth407/input.movecs | Bin 0 -> 5956 bytes
.../dft/functionals/hcth407/input.nw | 18 +
.../dft/functionals/hcth407/input.p | Bin 0 -> 96 bytes
.../dft/functionals/hcth407/input.zmat | Bin 0 -> 48 bytes
.../dft/functionals/hcth407/output.out | 682 +++++++++++
.../nwchem_6.6/dft/functionals/olyp/input.b | Bin 0 -> 240 bytes
.../dft/functionals/olyp/input.b^-1 | Bin 0 -> 240 bytes
.../nwchem_6.6/dft/functionals/olyp/input.c | Bin 0 -> 96 bytes
.../nwchem_6.6/dft/functionals/olyp/input.db | Bin 0 -> 729070 bytes
.../dft/functionals/olyp/input.gridpts.0 | Bin 0 -> 294936 bytes
.../dft/functionals/olyp/input.movecs | Bin 0 -> 5956 bytes
.../nwchem_6.6/dft/functionals/olyp/input.nw | 18 +
.../nwchem_6.6/dft/functionals/olyp/input.p | Bin 0 -> 96 bytes
.../dft/functionals/olyp/input.zmat | Bin 0 -> 48 bytes
.../dft/functionals/olyp/output.out | 682 +++++++++++
.../nwchem_6.6/dft/functionals/pbe/input.b | Bin 0 -> 240 bytes
.../nwchem_6.6/dft/functionals/pbe/input.b^-1 | Bin 0 -> 240 bytes
.../nwchem_6.6/dft/functionals/pbe/input.c | Bin 0 -> 96 bytes
.../nwchem_6.6/dft/functionals/pbe/input.db | Bin
.../dft/functionals/pbe/input.gridpts.0 | Bin 0 -> 294936 bytes
.../dft/functionals/pbe/input.movecs | Bin
.../nwchem_6.6/dft/functionals/pbe/input.nw | 0
.../nwchem_6.6/dft/functionals/pbe/input.p | Bin 0 -> 96 bytes
.../nwchem_6.6/dft/functionals/pbe/input.zmat | Bin 0 -> 48 bytes
.../nwchem_6.6/dft/functionals/pbe/output.out | 0
.../nwchem_6.6/dft/functionals/pbe0/input.b | Bin 0 -> 240 bytes
.../dft/functionals/pbe0/input.b^-1 | Bin 0 -> 240 bytes
.../nwchem_6.6/dft/functionals/pbe0/input.c | Bin 0 -> 96 bytes
.../nwchem_6.6/dft/functionals/pbe0/input.db | Bin
.../dft/functionals/pbe0/input.gridpts.0 | Bin 0 -> 294936 bytes
.../dft/functionals/pbe0/input.movecs | Bin
.../nwchem_6.6/dft/functionals/pbe0/input.nw | 0
.../nwchem_6.6/dft/functionals/pbe0/input.p | Bin 0 -> 96 bytes
.../dft/functionals/pbe0/input.zmat | Bin 0 -> 48 bytes
.../dft/functionals/pbe0/output.out | 0
.../nwchem_6.6/dft/functionals/pw91/input.b | Bin 0 -> 240 bytes
.../dft/functionals/pw91/input.b^-1 | Bin 0 -> 240 bytes
.../nwchem_6.6/dft/functionals/pw91/input.c | Bin 0 -> 96 bytes
.../nwchem_6.6/dft/functionals/pw91/input.db | Bin 0 -> 729080 bytes
.../dft/functionals/pw91/input.gridpts.0 | Bin 0 -> 294936 bytes
.../dft/functionals/pw91/input.movecs | Bin 0 -> 5956 bytes
.../nwchem_6.6/dft/functionals/pw91/input.nw | 18 +
.../nwchem_6.6/dft/functionals/pw91/input.p | Bin 0 -> 96 bytes
.../dft/functionals/pw91/input.zmat | Bin 0 -> 48 bytes
.../dft/functionals/pw91/output.out | 684 +++++++++++
.../regtest}/nwchem_6.6/dft/geo_opt/input.b | Bin
.../nwchem_6.6/dft/geo_opt/input.b^-1 | Bin
.../regtest/nwchem_6.6/dft/geo_opt/input.c | Bin 0 -> 96 bytes
.../regtest}/nwchem_6.6/dft/geo_opt/input.db | Bin
.../nwchem_6.6/dft/geo_opt/input.drv.hess | Bin
.../nwchem_6.6/dft/geo_opt/input.gridpts.0 | Bin
.../nwchem_6.6/dft/geo_opt/input.movecs | Bin
.../regtest}/nwchem_6.6/dft/geo_opt/input.nw | 0
.../regtest}/nwchem_6.6/dft/geo_opt/input.p | Bin
.../nwchem_6.6/dft/geo_opt/input.zmat | Bin
.../nwchem_6.6/dft/geo_opt/output.out | 0
.../regtest/nwchem_6.6/run_tests.py | 579 +++++++++
.../versions/nwchem66/mainparser.py | 126 +-
test/unittests/nwchem_6.6/run_tests.py | 1070 -----------------
156 files changed, 7007 insertions(+), 1094 deletions(-)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/README.md (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/energy/input.b (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/energy/input.b^-1 (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/energy/input.c (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/energy/input.db (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/energy/input.gridpts.0 (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/energy/input.movecs (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/energy/input.nw (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/energy/input.p (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/energy/input.zmat (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/energy/output.out (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/force/input.b (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/force/input.b^-1 (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/force/input.c (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/force/input.db (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/force/input.gridpts.0 (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/force/input.movecs (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/force/input.nw (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/force/input.p (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/force/input.zmat (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/force/output.out (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/functionals/b3lyp/input.b (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/functionals/b3lyp/input.b^-1 (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/functionals/b3lyp/input.c (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/functionals/b3lyp/input.db (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/functionals/b3lyp/input.gridpts.0 (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/functionals/b3lyp/input.movecs (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/functionals/b3lyp/input.nw (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/functionals/b3lyp/input.p (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/functionals/b3lyp/input.zmat (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/functionals/b3lyp/output.out (100%)
rename {test/unittests/nwchem_6.6/dft/functionals/pbe => parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/beckehandh}/input.b (100%)
rename {test/unittests/nwchem_6.6/dft/functionals/pbe => parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/beckehandh}/input.b^-1 (100%)
rename {test/unittests/nwchem_6.6/dft/functionals/pbe => parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/beckehandh}/input.c (100%)
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/beckehandh/input.db
rename {test/unittests/nwchem_6.6/dft/functionals/pbe => parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/beckehandh}/input.gridpts.0 (100%)
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/beckehandh/input.movecs
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/beckehandh/input.nw
rename {test/unittests/nwchem_6.6/dft/functionals/pbe => parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/beckehandh}/input.p (100%)
rename {test/unittests/nwchem_6.6/dft/functionals/pbe => parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/beckehandh}/input.zmat (100%)
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/beckehandh/output.out
rename {test/unittests/nwchem_6.6/dft/functionals/pbe0 => parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp}/input.b (100%)
rename {test/unittests/nwchem_6.6/dft/functionals/pbe0 => parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp}/input.b^-1 (100%)
rename {test/unittests/nwchem_6.6/dft/functionals/pbe0 => parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp}/input.c (100%)
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp/input.db
rename {test/unittests/nwchem_6.6/dft/functionals/pbe0 => parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp}/input.gridpts.0 (100%)
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp/input.movecs
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp/input.nw
rename {test/unittests/nwchem_6.6/dft/functionals/pbe0 => parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp}/input.p (100%)
rename {test/unittests/nwchem_6.6/dft/functionals/pbe0 => parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp}/input.zmat (100%)
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp/output.out
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp86/input.b
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp86/input.b^-1
rename {test/unittests/nwchem_6.6/dft/geo_opt => parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp86}/input.c (100%)
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp86/input.db
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp86/input.gridpts.0
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp86/input.movecs
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp86/input.nw
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp86/input.p
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp86/input.zmat
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp86/output.out
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp91/input.b
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp91/input.b^-1
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp91/input.c
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp91/input.db
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp91/input.gridpts.0
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp91/input.movecs
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp91/input.nw
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp91/input.p
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp91/input.zmat
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp91/output.out
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth120/input.b
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth120/input.b^-1
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth120/input.c
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth120/input.db
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth120/input.gridpts.0
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth120/input.movecs
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth120/input.nw
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth120/input.p
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth120/input.zmat
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth120/output.out
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth147/input.b
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth147/input.b^-1
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth147/input.c
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth147/input.db
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth147/input.gridpts.0
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth147/input.movecs
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth147/input.nw
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth147/input.p
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create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth147/output.out
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth407/input.b
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create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth407/input.db
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth407/input.gridpts.0
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create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/olyp/output.out
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create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pbe/input.b^-1
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pbe/input.c
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/functionals/pbe/input.db (100%)
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rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/functionals/pbe/input.movecs (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/functionals/pbe/input.nw (100%)
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create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pbe0/input.b
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create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pbe0/input.gridpts.0
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/functionals/pbe0/input.movecs (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/functionals/pbe0/input.nw (100%)
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rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/functionals/pbe0/output.out (100%)
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pw91/input.b
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pw91/input.b^-1
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pw91/input.c
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pw91/input.db
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pw91/input.gridpts.0
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create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pw91/input.nw
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pw91/input.p
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create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pw91/output.out
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/geo_opt/input.b (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/geo_opt/input.b^-1 (100%)
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/geo_opt/input.c
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/geo_opt/input.db (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/geo_opt/input.drv.hess (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/geo_opt/input.gridpts.0 (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/geo_opt/input.movecs (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/geo_opt/input.nw (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/geo_opt/input.p (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/geo_opt/input.zmat (100%)
rename {test/unittests => parser/parser-nwchem/nwchemparser/regtest}/nwchem_6.6/dft/geo_opt/output.out (100%)
create mode 100644 parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/run_tests.py
delete mode 100644 test/unittests/nwchem_6.6/run_tests.py
diff --git a/README.md b/README.md
index 1f105e7..6ee1de8 100644
--- a/README.md
+++ b/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.
diff --git a/test/unittests/README.md b/parser/parser-nwchem/nwchemparser/regtest/README.md
similarity index 100%
rename from test/unittests/README.md
rename to parser/parser-nwchem/nwchemparser/regtest/README.md
diff --git a/test/unittests/nwchem_6.6/dft/energy/input.b b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/energy/input.b
similarity index 100%
rename from test/unittests/nwchem_6.6/dft/energy/input.b
rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/energy/input.b
diff --git a/test/unittests/nwchem_6.6/dft/energy/input.b^-1 b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/energy/input.b^-1
similarity index 100%
rename from test/unittests/nwchem_6.6/dft/energy/input.b^-1
rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/energy/input.b^-1
diff --git a/test/unittests/nwchem_6.6/dft/energy/input.c b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/energy/input.c
similarity index 100%
rename from test/unittests/nwchem_6.6/dft/energy/input.c
rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/energy/input.c
diff --git a/test/unittests/nwchem_6.6/dft/energy/input.db b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/energy/input.db
similarity index 100%
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rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/energy/input.db
diff --git a/test/unittests/nwchem_6.6/dft/energy/input.gridpts.0 b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/energy/input.gridpts.0
similarity index 100%
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rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/energy/input.gridpts.0
diff --git a/test/unittests/nwchem_6.6/dft/energy/input.movecs b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/energy/input.movecs
similarity index 100%
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rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/energy/input.movecs
diff --git a/test/unittests/nwchem_6.6/dft/energy/input.nw b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/energy/input.nw
similarity index 100%
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rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/energy/input.nw
diff --git a/test/unittests/nwchem_6.6/dft/energy/input.p b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/energy/input.p
similarity index 100%
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rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/energy/input.p
diff --git a/test/unittests/nwchem_6.6/dft/energy/input.zmat b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/energy/input.zmat
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rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/energy/input.zmat
diff --git a/test/unittests/nwchem_6.6/dft/energy/output.out b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/energy/output.out
similarity index 100%
rename from test/unittests/nwchem_6.6/dft/energy/output.out
rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/energy/output.out
diff --git a/test/unittests/nwchem_6.6/dft/force/input.b b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/force/input.b
similarity index 100%
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rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/force/input.b
diff --git a/test/unittests/nwchem_6.6/dft/force/input.b^-1 b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/force/input.b^-1
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rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/force/input.b^-1
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similarity index 100%
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rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/force/input.c
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rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/force/input.db
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similarity index 100%
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rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/force/input.gridpts.0
diff --git a/test/unittests/nwchem_6.6/dft/force/input.movecs b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/force/input.movecs
similarity index 100%
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rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/force/input.movecs
diff --git a/test/unittests/nwchem_6.6/dft/force/input.nw b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/force/input.nw
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rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/force/input.nw
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similarity index 100%
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rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/force/input.p
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similarity index 100%
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rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/force/output.out
diff --git a/test/unittests/nwchem_6.6/dft/functionals/b3lyp/input.b b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/b3lyp/input.b
similarity index 100%
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rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/b3lyp/input.b
diff --git a/test/unittests/nwchem_6.6/dft/functionals/b3lyp/input.b^-1 b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/b3lyp/input.b^-1
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rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/b3lyp/input.b^-1
diff --git a/test/unittests/nwchem_6.6/dft/functionals/b3lyp/input.c b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/b3lyp/input.c
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diff --git a/test/unittests/nwchem_6.6/dft/functionals/b3lyp/input.db b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/b3lyp/input.db
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diff --git a/test/unittests/nwchem_6.6/dft/functionals/b3lyp/input.movecs b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/b3lyp/input.movecs
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diff --git a/test/unittests/nwchem_6.6/dft/functionals/b3lyp/input.nw b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/b3lyp/input.nw
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diff --git a/test/unittests/nwchem_6.6/dft/functionals/b3lyp/input.zmat b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/b3lyp/input.zmat
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diff --git a/test/unittests/nwchem_6.6/dft/functionals/pbe/input.b b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/beckehandh/input.b
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diff --git a/test/unittests/nwchem_6.6/dft/functionals/pbe/input.gridpts.0 b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/beckehandh/input.gridpts.0
similarity index 100%
rename from test/unittests/nwchem_6.6/dft/functionals/pbe/input.gridpts.0
rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/beckehandh/input.gridpts.0
diff --git 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
new file mode 100644
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diff --git 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
new file mode 100644
index 0000000..024c183
--- /dev/null
+++ b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/beckehandh/input.nw
@@ -0,0 +1,18 @@
+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
diff --git a/test/unittests/nwchem_6.6/dft/functionals/pbe/input.p b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/beckehandh/input.p
similarity index 100%
rename from test/unittests/nwchem_6.6/dft/functionals/pbe/input.p
rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/beckehandh/input.p
diff --git a/test/unittests/nwchem_6.6/dft/functionals/pbe/input.zmat b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/beckehandh/input.zmat
similarity index 100%
rename from test/unittests/nwchem_6.6/dft/functionals/pbe/input.zmat
rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/beckehandh/input.zmat
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/beckehandh/output.out b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/beckehandh/output.out
new file mode 100644
index 0000000..ed5072b
--- /dev/null
+++ b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/beckehandh/output.out
@@ -0,0 +1,684 @@
+ argument 1 = input.nw
+
+
+
+============================== echo of input deck ==============================
+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
+================================================================================
+
+
+
+
+
+
+ Northwest Computational Chemistry Package (NWChem) 6.6
+ ------------------------------------------------------
+
+
+ Environmental Molecular Sciences Laboratory
+ Pacific Northwest National Laboratory
+ Richland, WA 99352
+
+ Copyright (c) 1994-2015
+ Pacific Northwest National Laboratory
+ Battelle Memorial Institute
+
+ NWChem is an open-source computational chemistry package
+ distributed under the terms of the
+ Educational Community License (ECL) 2.0
+ A copy of the license is included with this distribution
+ in the LICENSE.TXT file
+
+ ACKNOWLEDGMENT
+ --------------
+
+ This software and its documentation were developed at the
+ EMSL at Pacific Northwest National Laboratory, a multiprogram
+ national laboratory, operated for the U.S. Department of Energy
+ by Battelle under Contract Number DE-AC05-76RL01830. Support
+ for this work was provided by the Department of Energy Office
+ of Biological and Environmental Research, Office of Basic
+ Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+ Job information
+ ---------------
+
+ hostname = lenovo700
+ program = nwchem
+ date = Mon Sep 12 13:16:16 2016
+
+ compiled = Mon_Feb_15_08:24:17_2016
+ source = /build/nwchem-MF0R1k/nwchem-6.6+r27746
+ nwchem branch = 6.6
+ nwchem revision = 27746
+ ga revision = 10594
+ input = input.nw
+ prefix = input.
+ data base = ./input.db
+ status = startup
+ nproc = 1
+ time left = -1s
+
+
+
+ Memory information
+ ------------------
+
+ heap = 13107196 doubles = 100.0 Mbytes
+ stack = 13107201 doubles = 100.0 Mbytes
+ global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
+ total = 52428797 doubles = 400.0 Mbytes
+ verify = yes
+ hardfail = no
+
+
+ Directory information
+ ---------------------
+
+ 0 permanent = .
+ 0 scratch = .
+
+
+
+
+ NWChem Input Module
+ -------------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+ ----------------------------------
+
+ Scaling coordinates for geometry "geometry" by 1.889725989
+ (inverse scale = 0.529177249)
+
+ C2V symmetry detected
+
+ ------
+ auto-z
+ ------
+
+
+ Geometry "geometry" -> ""
+ -------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 O 8.0000 0.00000000 0.00000000 -0.11817375
+ 2 H 1.0000 0.76924532 0.00000000 0.47269501
+ 3 H 1.0000 -0.76924532 0.00000000 0.47269501
+
+ Atomic Mass
+ -----------
+
+ O 15.994910
+ H 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 9.0728214087
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 0.0000000000
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 2
+
+ Symmetry unique atoms
+
+ 1 2
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value
+ ----------- -------- ----- ----- ----- ----- ----- ----------
+ 1 Stretch 1 2 0.96998
+ 2 Stretch 1 3 0.96998
+ 3 Bend 2 1 3 104.94320
+
+
+ XYZ format geometry
+ -------------------
+ 3
+ geometry
+ O 0.00000000 0.00000000 -0.11817375
+ H 0.76924532 0.00000000 0.47269501
+ H -0.76924532 0.00000000 0.47269501
+
+ ==============================================================================
+ internuclear distances
+ ------------------------------------------------------------------------------
+ center one | center two | atomic units | angstroms
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 1.83300 | 0.96998
+ 3 H | 1 O | 1.83300 | 0.96998
+ ------------------------------------------------------------------------------
+ number of included internuclear distances: 2
+ ==============================================================================
+
+
+
+ ==============================================================================
+ internuclear angles
+ ------------------------------------------------------------------------------
+ center 1 | center 2 | center 3 | degrees
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 3 H | 104.94
+ ------------------------------------------------------------------------------
+ number of included internuclear angles: 1
+ ==============================================================================
+
+
+
+ library name resolved from: .nwchemrc
+ library file name is: </home/lauri/nwchem-6.6/src/basis/libraries/>
+
+ Basis "ao basis" -> "" (cartesian)
+ -----
+ H (Hydrogen)
+ ------------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 3.38650000E+01 0.025494
+ 1 S 5.09479000E+00 0.190373
+ 1 S 1.15879000E+00 0.852161
+
+ 2 S 3.25840000E-01 1.000000
+
+ 3 S 1.02741000E-01 1.000000
+
+ O (Oxygen)
+ ----------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 8.58850000E+03 0.001895
+ 1 S 1.29723000E+03 0.014386
+ 1 S 2.99296000E+02 0.070732
+ 1 S 8.73771000E+01 0.240001
+ 1 S 2.56789000E+01 0.594797
+ 1 S 3.74004000E+00 0.280802
+
+ 2 S 4.21175000E+01 0.113889
+ 2 S 9.62837000E+00 0.920811
+ 2 S 2.85332000E+00 -0.003274
+
+ 3 P 4.21175000E+01 0.036511
+ 3 P 9.62837000E+00 0.237153
+ 3 P 2.85332000E+00 0.819702
+
+ 4 S 9.05661000E-01 1.000000
+
+ 5 P 9.05661000E-01 1.000000
+
+ 6 S 2.55611000E-01 1.000000
+
+ 7 P 2.55611000E-01 1.000000
+
+ 8 D 1.29200000E+00 1.000000
+
+
+
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+
+ NWChem DFT Module
+ -----------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 13
+ a2 1
+ b1 7
+ b2 4
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ Becke half-and-half Method XC Potential
+ Hartree-Fock (Exact) Exchange 0.500
+ Slater Exchange Functional 0.500 local
+ Perdew 1991 LDA Correlation Functional 0.500 local
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Superposition of Atomic Density Guess
+ -------------------------------------
+
+ Sum of atomic energies: -75.77574266
+
+ Non-variational initial energy
+ ------------------------------
+
+ Total energy = -75.913869
+ 1-e energy = -121.577764
+ 2-e energy = 36.591074
+ HOMO = -0.469512
+ LUMO = 0.068941
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 a1 2 a1 3 b1 4 a1 5 b2
+ 6 a1 7 b1 8 b1 9 a1 10 b2
+ 11 a1 12 b1 13 a1 14 b1 15 a1
+
+ Time after variat. SCF: 0.1
+ Time prior to 1st pass: 0.1
+
+ Kinetic energy = 76.830992466928
+
+
+ #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
+
+
+ Integral file = ./input.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 2 Max. records in file = 185954
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ Grid_pts file = ./input.gridpts.0
+ Record size in doubles = 12289 No. of grid_pts per rec = 3070
+ Max. records in memory = 16 Max. recs in file = 991679
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 12.78 12777692
+ Stack Space remaining (MW): 13.11 13106924
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ d= 0,ls=0.0,diis 1 -75.9077744956 -8.50D+01 1.95D-02 4.98D-01 0.1
+
+ Kinetic energy = 74.656078252221
+
+ d= 0,ls=0.0,diis 2 -75.9215846553 -1.38D-02 9.01D-03 3.25D-01 0.1
+
+ Kinetic energy = 75.982920329200
+
+ d= 0,ls=0.0,diis 3 -75.9462274664 -2.46D-02 1.34D-03 9.98D-03 0.2
+
+ Kinetic energy = 75.779140304889
+
+ d= 0,ls=0.0,diis 4 -75.9469594067 -7.32D-04 1.15D-04 2.82D-05 0.2
+
+ Kinetic energy = 75.783381726639
+
+ d= 0,ls=0.0,diis 5 -75.9469621684 -2.76D-06 2.33D-05 4.28D-07 0.2
+
+ Kinetic energy = 75.782961863682
+
+ d= 0,ls=0.0,diis 6 -75.9469622541 -8.57D-08 4.59D-06 9.25D-09 0.2
+
+
+ Total DFT energy = -75.946962254085
+ One electron energy = -122.881801129478
+ Coulomb energy = 46.705790999015
+ Exchange energy = -8.513268136926
+ Correlation energy = -0.330505395400
+ Nuclear repulsion energy = 9.072821408703
+
+ Numeric. integr. density = 10.000000922401
+
+ Total iterative time = 0.1s
+
+
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-1.956248D+01 Symmetry=a1
+ MO Center= 1.6D-17, 1.9D-19, -1.2D-01, r^2= 1.5D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.548456 1 O s 2 0.470268 1 O s
+
+ Vector 2 Occ=2.000000D+00 E=-1.121618D+00 Symmetry=a1
+ MO Center= -4.0D-17, -2.8D-17, 7.7D-02, r^2= 5.1D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.530800 1 O s 10 0.437037 1 O s
+ 2 -0.186473 1 O s
+
+ Vector 3 Occ=2.000000D+00 E=-5.886148D-01 Symmetry=b1
+ MO Center= -2.0D-16, 1.4D-18, 1.1D-01, r^2= 7.9D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.362877 1 O px 11 0.242692 1 O px
+ 3 0.230523 1 O px 21 0.178711 2 H s
+ 24 -0.178711 3 H s 20 0.151973 2 H s
+ 23 -0.151973 3 H s
+
+ Vector 4 Occ=2.000000D+00 E=-4.417159D-01 Symmetry=a1
+ MO Center= 4.5D-17, -2.9D-17, -2.0D-01, r^2= 7.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.382646 1 O pz 9 0.371970 1 O pz
+ 10 -0.303215 1 O s 5 0.258232 1 O pz
+ 6 -0.219294 1 O s
+
+ Vector 5 Occ=2.000000D+00 E=-3.684547D-01 Symmetry=b2
+ MO Center= 1.9D-16, -1.1D-20, -1.1D-01, r^2= 6.2D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 0.496985 1 O py 8 0.426918 1 O py
+ 4 0.299573 1 O py
+
+ Vector 6 Occ=0.000000D+00 E= 7.824937D-02 Symmetry=a1
+ MO Center= 6.1D-15, -1.8D-17, 6.5D-01, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 0.902244 1 O s 22 -0.784498 2 H s
+ 25 -0.784498 3 H s 13 0.264047 1 O pz
+ 6 0.160674 1 O s 9 0.151994 1 O pz
+
+ Vector 7 Occ=0.000000D+00 E= 1.538773D-01 Symmetry=b1
+ MO Center= -5.6D-15, 2.1D-32, 6.0D-01, r^2= 4.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 22 1.425304 2 H s 25 -1.425304 3 H s
+ 11 -0.551592 1 O px 7 -0.193295 1 O px
+ 3 -0.150236 1 O px
+
+ Vector 8 Occ=0.000000D+00 E= 4.470899D-01 Symmetry=b1
+ MO Center= 1.8D-15, 1.7D-17, 1.1D-01, r^2= 2.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.378974 2 H s 24 -1.378974 3 H s
+ 11 -0.962165 1 O px 22 -0.919125 2 H s
+ 25 0.919125 3 H s 7 -0.188018 1 O px
+
+ Vector 9 Occ=0.000000D+00 E= 4.876389D-01 Symmetry=a1
+ MO Center= -1.8D-15, 2.1D-18, 5.2D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.618349 2 H s 24 1.618349 3 H s
+ 10 -1.011069 1 O s 13 -0.864391 1 O pz
+ 22 -0.686311 2 H s 25 -0.686311 3 H s
+ 9 -0.191700 1 O pz
+
+ Vector 10 Occ=0.000000D+00 E= 8.571600D-01 Symmetry=b2
+ MO Center= 1.6D-17, -1.2D-20, -1.2D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 1.126996 1 O py 8 -0.821655 1 O py
+ 4 -0.258874 1 O py
+
+ Vector 11 Occ=0.000000D+00 E= 8.723401D-01 Symmetry=a1
+ MO Center= -4.3D-17, -1.4D-18, -4.4D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 1.376607 1 O pz 9 -0.807536 1 O pz
+ 21 -0.336566 2 H s 24 -0.336566 3 H s
+ 5 -0.238632 1 O pz 10 0.227880 1 O s
+ 6 0.195273 1 O s
+
+ Vector 12 Occ=0.000000D+00 E= 9.897216D-01 Symmetry=b1
+ MO Center= -3.5D-17, -4.9D-32, -1.4D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 11 1.722444 1 O px 7 -0.872752 1 O px
+ 22 -0.758351 2 H s 25 0.758351 3 H s
+ 3 -0.249197 1 O px 21 -0.217258 2 H s
+ 24 0.217258 3 H s
+
+ Vector 13 Occ=0.000000D+00 E= 1.159712D+00 Symmetry=a1
+ MO Center= -6.2D-17, 1.8D-21, 2.0D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 3.063048 1 O s 6 -1.420451 1 O s
+ 13 0.851298 1 O pz 21 -0.681920 2 H s
+ 24 -0.681920 3 H s 22 -0.369581 2 H s
+ 25 -0.369581 3 H s 14 -0.267749 1 O dxx
+ 19 -0.231237 1 O dzz 17 -0.195167 1 O dyy
+
+ Vector 14 Occ=0.000000D+00 E= 2.132619D+00 Symmetry=b1
+ MO Center= 6.9D-17, 4.9D-32, 3.9D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.624188 2 H s 24 -1.624188 3 H s
+ 20 -0.924821 2 H s 23 0.924821 3 H s
+ 22 -0.766307 2 H s 25 0.766307 3 H s
+ 16 -0.680088 1 O dxz 11 -0.430426 1 O px
+ 3 0.155445 1 O px
+
+ Vector 15 Occ=0.000000D+00 E= 2.180284D+00 Symmetry=a1
+ MO Center= 3.6D-16, 1.1D-21, 4.7D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.654216 2 H s 24 1.654216 3 H s
+ 20 -0.989498 2 H s 23 -0.989498 3 H s
+ 10 -0.625030 1 O s 22 -0.500860 2 H s
+ 25 -0.500860 3 H s 13 -0.476513 1 O pz
+ 14 -0.319196 1 O dxx 17 0.196849 1 O dyy
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.09835407
+
+ moments of inertia (a.u.)
+ ------------------
+ 2.231770005306 0.000000000000 0.000000000000
+ 0.000000000000 6.491112075258 0.000000000000
+ 0.000000000000 0.000000000000 4.259342069952
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
+
+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 0 1 0.932384 0.466192 0.466192 0.000000
+
+ 2 2 0 0 -3.104750 -3.665511 -3.665511 4.226271
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
+ 2 0 2 0 -5.489922 -2.744961 -2.744961 0.000000
+ 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 0 2 -4.573520 -3.284161 -3.284161 1.994802
+
+
+ Parallel integral file used 1 records with 0 large values
+
+
+ Task times cpu: 0.1s wall: 0.2s
+ Summary of allocated global arrays
+-----------------------------------
+ No active global arrays
+
+
+
+ GA Statistics for process 0
+ ------------------------------
+
+ create destroy get put acc scatter gather read&inc
+calls: 188 188 4664 1392 1857 0 0 413
+number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
+bytes total: 2.94e+06 9.54e+05 1.52e+06 0.00e+00 0.00e+00 3.30e+03
+bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 195000 bytes
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+ allocation statistics:
+ heap stack
+ ---- -----
+ current number of blocks 0 0
+ maximum number of blocks 24 53
+ current total bytes 0 0
+ maximum total bytes 2636040 22510888
+ maximum total K-bytes 2637 22511
+ maximum total M-bytes 3 23
+
+
+ NWChem Input Module
+ -------------------
+
+
+
+
+
+ CITATION
+ --------
+ Please cite the following reference when publishing
+ results obtained with NWChem:
+
+ M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
+ T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
+ E. Apra, T.L. Windus, W.A. de Jong
+ "NWChem: a comprehensive and scalable open-source
+ solution for large scale molecular simulations"
+ Comput. Phys. Commun. 181, 1477 (2010)
+ doi:10.1016/j.cpc.2010.04.018
+
+ AUTHORS
+ -------
+ E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+ T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
+ J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
+ S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
+ V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
+ A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
+ J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
+ J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
+ V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
+ L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
+ L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
+ K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
+ J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
+ M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
+ J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+ R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+ K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+ A. T. Wong, Z. Zhang.
+
+ Total times cpu: 0.2s wall: 0.2s
diff --git a/test/unittests/nwchem_6.6/dft/functionals/pbe0/input.b b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp/input.b
similarity index 100%
rename from test/unittests/nwchem_6.6/dft/functionals/pbe0/input.b
rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp/input.b
diff --git a/test/unittests/nwchem_6.6/dft/functionals/pbe0/input.b^-1 b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp/input.b^-1
similarity index 100%
rename from test/unittests/nwchem_6.6/dft/functionals/pbe0/input.b^-1
rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp/input.b^-1
diff --git a/test/unittests/nwchem_6.6/dft/functionals/pbe0/input.c b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp/input.c
similarity index 100%
rename from test/unittests/nwchem_6.6/dft/functionals/pbe0/input.c
rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp/input.c
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp/input.db b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp/input.db
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diff --git a/test/unittests/nwchem_6.6/dft/functionals/pbe0/input.gridpts.0 b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp/input.gridpts.0
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diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp/input.movecs b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp/input.movecs
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diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp/input.nw b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp/input.nw
new file mode 100644
index 0000000..b98076b
--- /dev/null
+++ b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp/input.nw
@@ -0,0 +1,18 @@
+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
diff --git a/test/unittests/nwchem_6.6/dft/functionals/pbe0/input.p b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp/input.p
similarity index 100%
rename from test/unittests/nwchem_6.6/dft/functionals/pbe0/input.p
rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp/input.p
diff --git a/test/unittests/nwchem_6.6/dft/functionals/pbe0/input.zmat b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp/input.zmat
similarity index 100%
rename from test/unittests/nwchem_6.6/dft/functionals/pbe0/input.zmat
rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp/input.zmat
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp/output.out b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp/output.out
new file mode 100644
index 0000000..d60d915
--- /dev/null
+++ b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/blyp/output.out
@@ -0,0 +1,687 @@
+ argument 1 = input.nw
+
+
+
+============================== echo of input deck ==============================
+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
+================================================================================
+
+
+
+
+
+
+ Northwest Computational Chemistry Package (NWChem) 6.6
+ ------------------------------------------------------
+
+
+ Environmental Molecular Sciences Laboratory
+ Pacific Northwest National Laboratory
+ Richland, WA 99352
+
+ Copyright (c) 1994-2015
+ Pacific Northwest National Laboratory
+ Battelle Memorial Institute
+
+ NWChem is an open-source computational chemistry package
+ distributed under the terms of the
+ Educational Community License (ECL) 2.0
+ A copy of the license is included with this distribution
+ in the LICENSE.TXT file
+
+ ACKNOWLEDGMENT
+ --------------
+
+ This software and its documentation were developed at the
+ EMSL at Pacific Northwest National Laboratory, a multiprogram
+ national laboratory, operated for the U.S. Department of Energy
+ by Battelle under Contract Number DE-AC05-76RL01830. Support
+ for this work was provided by the Department of Energy Office
+ of Biological and Environmental Research, Office of Basic
+ Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+ Job information
+ ---------------
+
+ hostname = lenovo700
+ program = nwchem
+ date = Mon Sep 12 12:48:58 2016
+
+ compiled = Mon_Feb_15_08:24:17_2016
+ source = /build/nwchem-MF0R1k/nwchem-6.6+r27746
+ nwchem branch = 6.6
+ nwchem revision = 27746
+ ga revision = 10594
+ input = input.nw
+ prefix = input.
+ data base = ./input.db
+ status = startup
+ nproc = 1
+ time left = -1s
+
+
+
+ Memory information
+ ------------------
+
+ heap = 13107194 doubles = 100.0 Mbytes
+ stack = 13107199 doubles = 100.0 Mbytes
+ global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
+ total = 52428793 doubles = 400.0 Mbytes
+ verify = yes
+ hardfail = no
+
+
+ Directory information
+ ---------------------
+
+ 0 permanent = .
+ 0 scratch = .
+
+
+
+
+ NWChem Input Module
+ -------------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+ ----------------------------------
+
+ Scaling coordinates for geometry "geometry" by 1.889725989
+ (inverse scale = 0.529177249)
+
+ C2V symmetry detected
+
+ ------
+ auto-z
+ ------
+
+
+ Geometry "geometry" -> ""
+ -------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 O 8.0000 0.00000000 0.00000000 -0.11817375
+ 2 H 1.0000 0.76924532 0.00000000 0.47269501
+ 3 H 1.0000 -0.76924532 0.00000000 0.47269501
+
+ Atomic Mass
+ -----------
+
+ O 15.994910
+ H 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 9.0728214087
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 0.0000000000
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 2
+
+ Symmetry unique atoms
+
+ 1 2
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value
+ ----------- -------- ----- ----- ----- ----- ----- ----------
+ 1 Stretch 1 2 0.96998
+ 2 Stretch 1 3 0.96998
+ 3 Bend 2 1 3 104.94320
+
+
+ XYZ format geometry
+ -------------------
+ 3
+ geometry
+ O 0.00000000 0.00000000 -0.11817375
+ H 0.76924532 0.00000000 0.47269501
+ H -0.76924532 0.00000000 0.47269501
+
+ ==============================================================================
+ internuclear distances
+ ------------------------------------------------------------------------------
+ center one | center two | atomic units | angstroms
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 1.83300 | 0.96998
+ 3 H | 1 O | 1.83300 | 0.96998
+ ------------------------------------------------------------------------------
+ number of included internuclear distances: 2
+ ==============================================================================
+
+
+
+ ==============================================================================
+ internuclear angles
+ ------------------------------------------------------------------------------
+ center 1 | center 2 | center 3 | degrees
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 3 H | 104.94
+ ------------------------------------------------------------------------------
+ number of included internuclear angles: 1
+ ==============================================================================
+
+
+
+ library name resolved from: .nwchemrc
+ library file name is: </home/lauri/nwchem-6.6/src/basis/libraries/>
+
+ Basis "ao basis" -> "" (cartesian)
+ -----
+ H (Hydrogen)
+ ------------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 3.38650000E+01 0.025494
+ 1 S 5.09479000E+00 0.190373
+ 1 S 1.15879000E+00 0.852161
+
+ 2 S 3.25840000E-01 1.000000
+
+ 3 S 1.02741000E-01 1.000000
+
+ O (Oxygen)
+ ----------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 8.58850000E+03 0.001895
+ 1 S 1.29723000E+03 0.014386
+ 1 S 2.99296000E+02 0.070732
+ 1 S 8.73771000E+01 0.240001
+ 1 S 2.56789000E+01 0.594797
+ 1 S 3.74004000E+00 0.280802
+
+ 2 S 4.21175000E+01 0.113889
+ 2 S 9.62837000E+00 0.920811
+ 2 S 2.85332000E+00 -0.003274
+
+ 3 P 4.21175000E+01 0.036511
+ 3 P 9.62837000E+00 0.237153
+ 3 P 2.85332000E+00 0.819702
+
+ 4 S 9.05661000E-01 1.000000
+
+ 5 P 9.05661000E-01 1.000000
+
+ 6 S 2.55611000E-01 1.000000
+
+ 7 P 2.55611000E-01 1.000000
+
+ 8 D 1.29200000E+00 1.000000
+
+
+
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+
+ NWChem DFT Module
+ -----------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 13
+ a2 1
+ b1 7
+ b2 4
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ Becke 1988 Exchange Functional 1.000
+ Lee-Yang-Parr Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Superposition of Atomic Density Guess
+ -------------------------------------
+
+ Sum of atomic energies: -75.77574266
+
+ Non-variational initial energy
+ ------------------------------
+
+ Total energy = -75.913869
+ 1-e energy = -121.577764
+ 2-e energy = 36.591074
+ HOMO = -0.469512
+ LUMO = 0.068941
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 a1 2 a1 3 b1 4 a1 5 b2
+ 6 a1 7 b1 8 b1 9 a1 10 b2
+ 11 a1 12 b1 13 a1 14 b1 15 a1
+
+ Time after variat. SCF: 0.1
+ Time prior to 1st pass: 0.1
+
+ Kinetic energy = 76.830992466928
+
+
+ #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
+
+
+ Integral file = ./input.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 2 Max. records in file = 185977
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ Grid_pts file = ./input.gridpts.0
+ Record size in doubles = 12289 No. of grid_pts per rec = 3070
+ Max. records in memory = 16 Max. recs in file = 991800
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 12.78 12777690
+ Stack Space remaining (MW): 13.11 13106916
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ d= 0,ls=0.0,diis 1 -76.3691386579 -8.54D+01 3.16D-02 6.49D-01 0.1
+
+ Kinetic energy = 74.615828264585
+
+ d= 0,ls=0.0,diis 2 -76.3354252137 3.37D-02 2.08D-02 9.15D-01 0.2
+
+ Kinetic energy = 76.935635733986
+
+ d= 0,ls=0.0,diis 3 -76.4095722638 -7.41D-02 3.87D-03 9.52D-02 0.2
+
+ Kinetic energy = 76.321268141192
+
+ d= 0,ls=0.0,diis 4 -76.4165833972 -7.01D-03 4.72D-04 5.62D-04 0.2
+
+ Kinetic energy = 76.318707036287
+
+ d= 0,ls=0.0,diis 5 -76.4166325732 -4.92D-05 6.71D-05 1.17D-05 0.3
+
+ Kinetic energy = 76.312597285639
+
+ Resetting Diis
+ d= 0,ls=0.0,diis 6 -76.4166337213 -1.15D-06 4.19D-06 8.12D-08 0.3
+
+ Kinetic energy = 76.312973480244
+
+ d= 0,ls=0.0,diis 7 -76.4166337287 -7.38D-09 5.77D-07 1.93D-10 0.3
+
+
+ Total DFT energy = -76.416633728720
+ One electron energy = -122.944963011541
+ Coulomb energy = 46.788031950781
+ Exchange energy = -8.992568820642
+ Correlation energy = -0.339955256021
+ Nuclear repulsion energy = 9.072821408703
+
+ Numeric. integr. density = 10.000000974893
+
+ Total iterative time = 0.2s
+
+
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-1.874991D+01 Symmetry=a1
+ MO Center= 1.6D-17, -4.4D-19, -1.2D-01, r^2= 1.5D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.552505 1 O s 2 0.464625 1 O s
+
+ Vector 2 Occ=2.000000D+00 E=-9.063713D-01 Symmetry=a1
+ MO Center= 9.3D-17, -2.4D-17, 1.0D-01, r^2= 5.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.536499 1 O s 10 0.415714 1 O s
+ 2 -0.183693 1 O s
+
+ Vector 3 Occ=2.000000D+00 E=-4.667342D-01 Symmetry=b1
+ MO Center= -3.1D-16, 4.1D-18, 1.1D-01, r^2= 8.1D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.355971 1 O px 3 0.238374 1 O px
+ 11 0.227112 1 O px 21 0.175001 2 H s
+ 24 -0.175001 3 H s 20 0.160376 2 H s
+ 23 -0.160376 3 H s
+
+ Vector 4 Occ=2.000000D+00 E=-3.090522D-01 Symmetry=a1
+ MO Center= 1.9D-17, -1.5D-34, -2.2D-01, r^2= 7.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.371298 1 O pz 9 0.358112 1 O pz
+ 10 -0.344459 1 O s 5 0.262923 1 O pz
+ 6 -0.239025 1 O s
+
+ Vector 5 Occ=2.000000D+00 E=-2.321334D-01 Symmetry=b2
+ MO Center= 7.5D-18, -3.2D-21, -1.1D-01, r^2= 6.2D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 0.499157 1 O py 8 0.418708 1 O py
+ 4 0.308292 1 O py
+
+ Vector 6 Occ=0.000000D+00 E= 6.911327D-04 Symmetry=a1
+ MO Center= 3.9D-15, -1.3D-16, 6.2D-01, r^2= 3.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 0.890398 1 O s 22 -0.731030 2 H s
+ 25 -0.731030 3 H s 13 0.287293 1 O pz
+ 6 0.197107 1 O s 9 0.182104 1 O pz
+
+ Vector 7 Occ=0.000000D+00 E= 7.750431D-02 Symmetry=b1
+ MO Center= -3.9D-15, -1.1D-32, 5.7D-01, r^2= 3.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 22 1.309780 2 H s 25 -1.309780 3 H s
+ 11 -0.568224 1 O px 7 -0.242855 1 O px
+ 3 -0.180116 1 O px
+
+ Vector 8 Occ=0.000000D+00 E= 3.396917D-01 Symmetry=b1
+ MO Center= -4.5D-15, -8.2D-18, 1.3D-01, r^2= 2.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.316754 2 H s 24 -1.316754 3 H s
+ 22 -1.044967 2 H s 25 1.044967 3 H s
+ 11 -0.843249 1 O px 7 -0.193908 1 O px
+
+ Vector 9 Occ=0.000000D+00 E= 3.752673D-01 Symmetry=a1
+ MO Center= 5.0D-15, 1.1D-17, 5.3D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.534060 2 H s 24 1.534060 3 H s
+ 10 -0.871804 1 O s 13 -0.765705 1 O pz
+ 22 -0.728040 2 H s 25 -0.728040 3 H s
+ 9 -0.213164 1 O pz 6 -0.156826 1 O s
+
+ Vector 10 Occ=0.000000D+00 E= 7.172633D-01 Symmetry=b2
+ MO Center= -1.5D-18, -2.3D-22, -1.2D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 1.120173 1 O py 8 -0.801978 1 O py
+ 4 -0.275866 1 O py
+
+ Vector 11 Occ=0.000000D+00 E= 7.318612D-01 Symmetry=a1
+ MO Center= -6.1D-17, -5.8D-18, -4.4D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 1.414635 1 O pz 9 -0.778209 1 O pz
+ 21 -0.416145 2 H s 24 -0.416145 3 H s
+ 10 0.301206 1 O s 5 -0.249488 1 O pz
+ 6 0.201485 1 O s
+
+ Vector 12 Occ=0.000000D+00 E= 8.414391D-01 Symmetry=b1
+ MO Center= -1.9D-16, -1.2D-32, -1.5D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 11 1.773670 1 O px 7 -0.832542 1 O px
+ 22 -0.755797 2 H s 25 0.755797 3 H s
+ 21 -0.300907 2 H s 24 0.300907 3 H s
+ 3 -0.257633 1 O px
+
+ Vector 13 Occ=0.000000D+00 E= 1.015039D+00 Symmetry=a1
+ MO Center= -1.2D-16, 7.3D-18, 2.1D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 3.091561 1 O s 6 -1.438202 1 O s
+ 13 0.865589 1 O pz 21 -0.730472 2 H s
+ 24 -0.730472 3 H s 22 -0.363727 2 H s
+ 25 -0.363727 3 H s 14 -0.252762 1 O dxx
+ 19 -0.215459 1 O dzz 17 -0.180859 1 O dyy
+
+ Vector 14 Occ=0.000000D+00 E= 1.934306D+00 Symmetry=b1
+ MO Center= 2.8D-14, 3.4D-17, 4.0D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.656709 2 H s 24 -1.656709 3 H s
+ 20 -0.923865 2 H s 23 0.923865 3 H s
+ 22 -0.807052 2 H s 25 0.807052 3 H s
+ 16 -0.670748 1 O dxz 11 -0.413042 1 O px
+ 3 0.152466 1 O px
+
+ Vector 15 Occ=0.000000D+00 E= 1.971298D+00 Symmetry=a1
+ MO Center= -2.7D-14, 1.0D-21, 4.8D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.688657 2 H s 24 1.688657 3 H s
+ 20 -0.990292 2 H s 23 -0.990292 3 H s
+ 10 -0.601890 1 O s 22 -0.525664 2 H s
+ 25 -0.525664 3 H s 13 -0.470770 1 O pz
+ 14 -0.313166 1 O dxx 17 0.184568 1 O dyy
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.09835407
+
+ moments of inertia (a.u.)
+ ------------------
+ 2.231770005306 0.000000000000 0.000000000000
+ 0.000000000000 6.491112075258 0.000000000000
+ 0.000000000000 0.000000000000 4.259342069952
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
+
+ 1 1 0 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 0 1 0.874810 0.437405 0.437405 0.000000
+
+ 2 2 0 0 -3.230022 -3.728147 -3.728147 4.226271
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
+ 2 0 2 0 -5.488277 -2.744138 -2.744138 0.000000
+ 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 0 2 -4.611314 -3.303058 -3.303058 1.994802
+
+
+ Parallel integral file used 1 records with 0 large values
+
+
+ Task times cpu: 0.3s wall: 0.3s
+ Summary of allocated global arrays
+-----------------------------------
+ No active global arrays
+
+
+
+ GA Statistics for process 0
+ ------------------------------
+
+ create destroy get put acc scatter gather read&inc
+calls: 227 227 5287 1489 2274 0 0 433
+number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
+bytes total: 3.37e+06 1.07e+06 1.82e+06 0.00e+00 0.00e+00 3.46e+03
+bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 195000 bytes
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+ allocation statistics:
+ heap stack
+ ---- -----
+ current number of blocks 0 0
+ maximum number of blocks 24 55
+ current total bytes 0 0
+ maximum total bytes 2636056 22510936
+ maximum total K-bytes 2637 22511
+ maximum total M-bytes 3 23
+
+
+ NWChem Input Module
+ -------------------
+
+
+
+
+
+ CITATION
+ --------
+ Please cite the following reference when publishing
+ results obtained with NWChem:
+
+ M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
+ T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
+ E. Apra, T.L. Windus, W.A. de Jong
+ "NWChem: a comprehensive and scalable open-source
+ solution for large scale molecular simulations"
+ Comput. Phys. Commun. 181, 1477 (2010)
+ doi:10.1016/j.cpc.2010.04.018
+
+ AUTHORS
+ -------
+ E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+ T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
+ J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
+ S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
+ V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
+ A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
+ J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
+ J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
+ V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
+ L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
+ L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
+ K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
+ J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
+ M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
+ J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+ R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+ K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+ A. T. Wong, Z. Zhang.
+
+ Total times cpu: 0.3s wall: 0.4s
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp86/input.b b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp86/input.b
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diff --git a/test/unittests/nwchem_6.6/dft/geo_opt/input.c b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp86/input.c
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diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp86/input.movecs b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp86/input.movecs
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diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp86/input.nw b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp86/input.nw
new file mode 100644
index 0000000..9d5176f
--- /dev/null
+++ b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp86/input.nw
@@ -0,0 +1,18 @@
+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
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp86/input.p b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp86/input.p
new file mode 100644
index 0000000000000000000000000000000000000000..9c6e6abd7b8b531a0fc326b81f1070c6db3308df
GIT binary patch
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zcmd;JU|`^6fB+EN1HxorVEAAUXM!0UY`_#l!=8WtLEt@9eg{;10-T1)gUkW|dBGIh
literal 0
HcmV?d00001
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp86/input.zmat b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp86/input.zmat
new file mode 100644
index 0000000000000000000000000000000000000000..328dcace281d00a0511de31321f367da587369b4
GIT binary patch
literal 48
ocmd;JU|?WofB+C%f`Ne{;*`S~F|POaFnZPTl_9Y<Q4SzE0Jzx--2eap
literal 0
HcmV?d00001
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp86/output.out b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp86/output.out
new file mode 100644
index 0000000..4d58742
--- /dev/null
+++ b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp86/output.out
@@ -0,0 +1,686 @@
+ argument 1 = input.nw
+
+
+
+============================== echo of input deck ==============================
+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
+================================================================================
+
+
+
+
+
+
+ Northwest Computational Chemistry Package (NWChem) 6.6
+ ------------------------------------------------------
+
+
+ Environmental Molecular Sciences Laboratory
+ Pacific Northwest National Laboratory
+ Richland, WA 99352
+
+ Copyright (c) 1994-2015
+ Pacific Northwest National Laboratory
+ Battelle Memorial Institute
+
+ NWChem is an open-source computational chemistry package
+ distributed under the terms of the
+ Educational Community License (ECL) 2.0
+ A copy of the license is included with this distribution
+ in the LICENSE.TXT file
+
+ ACKNOWLEDGMENT
+ --------------
+
+ This software and its documentation were developed at the
+ EMSL at Pacific Northwest National Laboratory, a multiprogram
+ national laboratory, operated for the U.S. Department of Energy
+ by Battelle under Contract Number DE-AC05-76RL01830. Support
+ for this work was provided by the Department of Energy Office
+ of Biological and Environmental Research, Office of Basic
+ Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+ Job information
+ ---------------
+
+ hostname = lenovo700
+ program = nwchem
+ date = Mon Sep 12 12:56:31 2016
+
+ compiled = Mon_Feb_15_08:24:17_2016
+ source = /build/nwchem-MF0R1k/nwchem-6.6+r27746
+ nwchem branch = 6.6
+ nwchem revision = 27746
+ ga revision = 10594
+ input = input.nw
+ prefix = input.
+ data base = ./input.db
+ status = startup
+ nproc = 1
+ time left = -1s
+
+
+
+ Memory information
+ ------------------
+
+ heap = 13107196 doubles = 100.0 Mbytes
+ stack = 13107201 doubles = 100.0 Mbytes
+ global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
+ total = 52428797 doubles = 400.0 Mbytes
+ verify = yes
+ hardfail = no
+
+
+ Directory information
+ ---------------------
+
+ 0 permanent = .
+ 0 scratch = .
+
+
+
+
+ NWChem Input Module
+ -------------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+ ----------------------------------
+
+ Scaling coordinates for geometry "geometry" by 1.889725989
+ (inverse scale = 0.529177249)
+
+ C2V symmetry detected
+
+ ------
+ auto-z
+ ------
+
+
+ Geometry "geometry" -> ""
+ -------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 O 8.0000 0.00000000 0.00000000 -0.11817375
+ 2 H 1.0000 0.76924532 0.00000000 0.47269501
+ 3 H 1.0000 -0.76924532 0.00000000 0.47269501
+
+ Atomic Mass
+ -----------
+
+ O 15.994910
+ H 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 9.0728214087
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 0.0000000000
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 2
+
+ Symmetry unique atoms
+
+ 1 2
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value
+ ----------- -------- ----- ----- ----- ----- ----- ----------
+ 1 Stretch 1 2 0.96998
+ 2 Stretch 1 3 0.96998
+ 3 Bend 2 1 3 104.94320
+
+
+ XYZ format geometry
+ -------------------
+ 3
+ geometry
+ O 0.00000000 0.00000000 -0.11817375
+ H 0.76924532 0.00000000 0.47269501
+ H -0.76924532 0.00000000 0.47269501
+
+ ==============================================================================
+ internuclear distances
+ ------------------------------------------------------------------------------
+ center one | center two | atomic units | angstroms
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 1.83300 | 0.96998
+ 3 H | 1 O | 1.83300 | 0.96998
+ ------------------------------------------------------------------------------
+ number of included internuclear distances: 2
+ ==============================================================================
+
+
+
+ ==============================================================================
+ internuclear angles
+ ------------------------------------------------------------------------------
+ center 1 | center 2 | center 3 | degrees
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 3 H | 104.94
+ ------------------------------------------------------------------------------
+ number of included internuclear angles: 1
+ ==============================================================================
+
+
+
+ library name resolved from: .nwchemrc
+ library file name is: </home/lauri/nwchem-6.6/src/basis/libraries/>
+
+ Basis "ao basis" -> "" (cartesian)
+ -----
+ H (Hydrogen)
+ ------------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 3.38650000E+01 0.025494
+ 1 S 5.09479000E+00 0.190373
+ 1 S 1.15879000E+00 0.852161
+
+ 2 S 3.25840000E-01 1.000000
+
+ 3 S 1.02741000E-01 1.000000
+
+ O (Oxygen)
+ ----------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 8.58850000E+03 0.001895
+ 1 S 1.29723000E+03 0.014386
+ 1 S 2.99296000E+02 0.070732
+ 1 S 8.73771000E+01 0.240001
+ 1 S 2.56789000E+01 0.594797
+ 1 S 3.74004000E+00 0.280802
+
+ 2 S 4.21175000E+01 0.113889
+ 2 S 9.62837000E+00 0.920811
+ 2 S 2.85332000E+00 -0.003274
+
+ 3 P 4.21175000E+01 0.036511
+ 3 P 9.62837000E+00 0.237153
+ 3 P 2.85332000E+00 0.819702
+
+ 4 S 9.05661000E-01 1.000000
+
+ 5 P 9.05661000E-01 1.000000
+
+ 6 S 2.55611000E-01 1.000000
+
+ 7 P 2.55611000E-01 1.000000
+
+ 8 D 1.29200000E+00 1.000000
+
+
+
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ perdew86 is a nonlocal functional; adding perdew81 local functional.
+
+ NWChem DFT Module
+ -----------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 13
+ a2 1
+ b1 7
+ b2 4
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ Becke 1988 Exchange Functional 1.000
+ Perdew 1981 Correlation Functional 1.000 local
+ Perdew 1986 Correlation Functional 1.000 non-local
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Superposition of Atomic Density Guess
+ -------------------------------------
+
+ Sum of atomic energies: -75.77574266
+
+ Non-variational initial energy
+ ------------------------------
+
+ Total energy = -75.913869
+ 1-e energy = -121.577764
+ 2-e energy = 36.591074
+ HOMO = -0.469512
+ LUMO = 0.068941
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 a1 2 a1 3 b1 4 a1 5 b2
+ 6 a1 7 b1 8 b1 9 a1 10 b2
+ 11 a1 12 b1 13 a1 14 b1 15 a1
+
+ Time after variat. SCF: 0.1
+ Time prior to 1st pass: 0.1
+
+ Kinetic energy = 76.830992466928
+
+
+ #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
+
+
+ Integral file = ./input.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 2 Max. records in file = 185950
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ Grid_pts file = ./input.gridpts.0
+ Record size in doubles = 12289 No. of grid_pts per rec = 3070
+ Max. records in memory = 16 Max. recs in file = 991658
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 12.78 12777692
+ Stack Space remaining (MW): 13.11 13106924
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ d= 0,ls=0.0,diis 1 -76.3888606142 -8.55D+01 3.06D-02 6.31D-01 0.2
+
+ Kinetic energy = 74.552507097494
+
+ d= 0,ls=0.0,diis 2 -76.3538307853 3.50D-02 1.96D-02 9.20D-01 0.2
+
+ Kinetic energy = 76.812491390682
+
+ d= 0,ls=0.0,diis 3 -76.4295438300 -7.57D-02 3.39D-03 7.29D-02 0.2
+
+ Kinetic energy = 76.270795484976
+
+ d= 0,ls=0.0,diis 4 -76.4349181799 -5.37D-03 4.20D-04 4.85D-04 0.3
+
+ Kinetic energy = 76.269138455671
+
+ d= 0,ls=0.0,diis 5 -76.4349597710 -4.16D-05 5.46D-05 7.66D-06 0.3
+
+ Kinetic energy = 76.264327862244
+
+ d= 0,ls=0.0,diis 6 -76.4349605430 -7.72D-07 2.87D-06 5.74D-08 0.3
+
+
+ Total DFT energy = -76.434960542998
+ One electron energy = -122.918603202693
+ Coulomb energy = 46.757895968706
+ Exchange energy = -8.988525174553
+ Correlation energy = -0.358549543161
+ Nuclear repulsion energy = 9.072821408703
+
+ Numeric. integr. density = 10.000000966104
+
+ Total iterative time = 0.2s
+
+
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-1.874854D+01 Symmetry=a1
+ MO Center= -9.9D-18, -2.5D-20, -1.2D-01, r^2= 1.5D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.552962 1 O s 2 0.464510 1 O s
+
+ Vector 2 Occ=2.000000D+00 E=-9.182555D-01 Symmetry=a1
+ MO Center= -5.6D-17, -2.6D-18, 1.0D-01, r^2= 5.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.533625 1 O s 10 0.420255 1 O s
+ 2 -0.183458 1 O s
+
+ Vector 3 Occ=2.000000D+00 E=-4.753987D-01 Symmetry=b1
+ MO Center= 7.6D-17, -5.5D-18, 1.1D-01, r^2= 8.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.357518 1 O px 3 0.236660 1 O px
+ 11 0.231280 1 O px 21 0.179913 2 H s
+ 24 -0.179913 3 H s 20 0.158232 2 H s
+ 23 -0.158232 3 H s
+
+ Vector 4 Occ=2.000000D+00 E=-3.182636D-01 Symmetry=a1
+ MO Center= 3.6D-17, 3.2D-18, -2.2D-01, r^2= 6.9D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.373245 1 O pz 9 0.360056 1 O pz
+ 10 -0.337211 1 O s 5 0.260580 1 O pz
+ 6 -0.238179 1 O s
+
+ Vector 5 Occ=2.000000D+00 E=-2.407056D-01 Symmetry=b2
+ MO Center= -1.1D-17, -2.0D-21, -1.1D-01, r^2= 6.2D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 0.500966 1 O py 8 0.419641 1 O py
+ 4 0.304739 1 O py
+
+ Vector 6 Occ=0.000000D+00 E= 1.027861D-02 Symmetry=a1
+ MO Center= 2.1D-15, 1.9D-17, 6.1D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 0.890483 1 O s 22 -0.706296 2 H s
+ 25 -0.706296 3 H s 13 0.298184 1 O pz
+ 6 0.210941 1 O s 9 0.190096 1 O pz
+ 21 -0.169455 2 H s 24 -0.169455 3 H s
+
+ Vector 7 Occ=0.000000D+00 E= 8.812705D-02 Symmetry=b1
+ MO Center= -2.2D-15, -2.2D-17, 5.6D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 22 1.257938 2 H s 25 -1.257938 3 H s
+ 11 -0.589044 1 O px 7 -0.256542 1 O px
+ 3 -0.183559 1 O px 21 0.179854 2 H s
+ 24 -0.179854 3 H s
+
+ Vector 8 Occ=0.000000D+00 E= 3.403334D-01 Symmetry=b1
+ MO Center= -3.7D-15, 2.3D-18, 1.3D-01, r^2= 2.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.310147 2 H s 24 -1.310147 3 H s
+ 22 -1.095971 2 H s 25 1.095971 3 H s
+ 11 -0.825809 1 O px 7 -0.181909 1 O px
+
+ Vector 9 Occ=0.000000D+00 E= 3.755154D-01 Symmetry=a1
+ MO Center= 3.7D-15, 3.2D-17, 5.4D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.533609 2 H s 24 1.533609 3 H s
+ 10 -0.864893 1 O s 13 -0.765719 1 O pz
+ 22 -0.745735 2 H s 25 -0.745735 3 H s
+ 9 -0.206795 1 O pz
+
+ Vector 10 Occ=0.000000D+00 E= 7.123876D-01 Symmetry=b2
+ MO Center= 1.4D-19, -2.8D-22, -1.2D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 1.119696 1 O py 8 -0.805344 1 O py
+ 4 -0.274678 1 O py
+
+ Vector 11 Occ=0.000000D+00 E= 7.273702D-01 Symmetry=a1
+ MO Center= -1.8D-16, -4.4D-18, -4.4D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 1.410381 1 O pz 9 -0.780355 1 O pz
+ 21 -0.409669 2 H s 24 -0.409669 3 H s
+ 10 0.291065 1 O s 5 -0.248303 1 O pz
+ 6 0.205614 1 O s
+
+ Vector 12 Occ=0.000000D+00 E= 8.387266D-01 Symmetry=b1
+ MO Center= -1.3D-15, 3.4D-18, -1.4D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 11 1.773397 1 O px 7 -0.834227 1 O px
+ 22 -0.771739 2 H s 25 0.771739 3 H s
+ 21 -0.293081 2 H s 24 0.293081 3 H s
+ 3 -0.255871 1 O px
+
+ Vector 13 Occ=0.000000D+00 E= 1.007907D+00 Symmetry=a1
+ MO Center= 2.1D-15, 2.9D-18, 2.1D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 3.093003 1 O s 6 -1.436857 1 O s
+ 13 0.865993 1 O pz 21 -0.720367 2 H s
+ 24 -0.720367 3 H s 22 -0.375146 2 H s
+ 25 -0.375146 3 H s 14 -0.253632 1 O dxx
+ 19 -0.215797 1 O dzz 17 -0.180662 1 O dyy
+
+ Vector 14 Occ=0.000000D+00 E= 1.937356D+00 Symmetry=b1
+ MO Center= 1.1D-15, -7.4D-17, 4.0D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.655507 2 H s 24 -1.655507 3 H s
+ 20 -0.920250 2 H s 23 0.920250 3 H s
+ 22 -0.806661 2 H s 25 0.806661 3 H s
+ 16 -0.680821 1 O dxz 11 -0.419180 1 O px
+ 3 0.152242 1 O px
+
+ Vector 15 Occ=0.000000D+00 E= 1.976804D+00 Symmetry=a1
+ MO Center= -1.3D-15, -7.0D-23, 4.8D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.690610 2 H s 24 1.690610 3 H s
+ 20 -0.987729 2 H s 23 -0.987729 3 H s
+ 10 -0.610280 1 O s 22 -0.526444 2 H s
+ 25 -0.526444 3 H s 13 -0.475723 1 O pz
+ 14 -0.318366 1 O dxx 17 0.189399 1 O dyy
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.09835407
+
+ moments of inertia (a.u.)
+ ------------------
+ 2.231770005306 0.000000000000 0.000000000000
+ 0.000000000000 6.491112075258 0.000000000000
+ 0.000000000000 0.000000000000 4.259342069952
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
+
+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 0 1 0.889812 0.444906 0.444906 0.000000
+
+ 2 2 0 0 -3.179314 -3.702793 -3.702793 4.226271
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
+ 2 0 2 0 -5.489183 -2.744591 -2.744591 0.000000
+ 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 0 2 -4.595375 -3.295088 -3.295088 1.994802
+
+
+ Parallel integral file used 1 records with 0 large values
+
+
+ Task times cpu: 0.3s wall: 0.3s
+ Summary of allocated global arrays
+-----------------------------------
+ No active global arrays
+
+
+
+ GA Statistics for process 0
+ ------------------------------
+
+ create destroy get put acc scatter gather read&inc
+calls: 188 188 4679 1387 1962 0 0 413
+number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
+bytes total: 2.95e+06 9.53e+05 1.59e+06 0.00e+00 0.00e+00 3.30e+03
+bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 195000 bytes
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+ allocation statistics:
+ heap stack
+ ---- -----
+ current number of blocks 0 0
+ maximum number of blocks 24 55
+ current total bytes 0 0
+ maximum total bytes 2636040 22510888
+ maximum total K-bytes 2637 22511
+ maximum total M-bytes 3 23
+
+
+ NWChem Input Module
+ -------------------
+
+
+
+
+
+ CITATION
+ --------
+ Please cite the following reference when publishing
+ results obtained with NWChem:
+
+ M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
+ T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
+ E. Apra, T.L. Windus, W.A. de Jong
+ "NWChem: a comprehensive and scalable open-source
+ solution for large scale molecular simulations"
+ Comput. Phys. Commun. 181, 1477 (2010)
+ doi:10.1016/j.cpc.2010.04.018
+
+ AUTHORS
+ -------
+ E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+ T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
+ J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
+ S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
+ V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
+ A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
+ J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
+ J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
+ V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
+ L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
+ L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
+ K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
+ J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
+ M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
+ J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+ R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+ K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+ A. T. Wong, Z. Zhang.
+
+ Total times cpu: 0.3s wall: 0.3s
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diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp91/input.db b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp91/input.db
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diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp91/input.nw b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp91/input.nw
new file mode 100644
index 0000000..302681e
--- /dev/null
+++ b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp91/input.nw
@@ -0,0 +1,18 @@
+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
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp91/input.p b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp91/input.p
new file mode 100644
index 0000000000000000000000000000000000000000..9c6e6abd7b8b531a0fc326b81f1070c6db3308df
GIT binary patch
literal 96
zcmd;JU|`^6fB+EN1HxorVEAAUXM!0UY`_#l!=8WtLEt@9eg{;10-T1)gUkW|dBGIh
literal 0
HcmV?d00001
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp91/input.zmat b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp91/input.zmat
new file mode 100644
index 0000000000000000000000000000000000000000..328dcace281d00a0511de31321f367da587369b4
GIT binary patch
literal 48
ocmd;JU|?WofB+C%f`Ne{;*`S~F|POaFnZPTl_9Y<Q4SzE0Jzx--2eap
literal 0
HcmV?d00001
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp91/output.out b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp91/output.out
new file mode 100644
index 0000000..34f64bb
--- /dev/null
+++ b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/bp91/output.out
@@ -0,0 +1,686 @@
+ argument 1 = input.nw
+
+
+
+============================== echo of input deck ==============================
+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
+================================================================================
+
+
+
+
+
+
+ Northwest Computational Chemistry Package (NWChem) 6.6
+ ------------------------------------------------------
+
+
+ Environmental Molecular Sciences Laboratory
+ Pacific Northwest National Laboratory
+ Richland, WA 99352
+
+ Copyright (c) 1994-2015
+ Pacific Northwest National Laboratory
+ Battelle Memorial Institute
+
+ NWChem is an open-source computational chemistry package
+ distributed under the terms of the
+ Educational Community License (ECL) 2.0
+ A copy of the license is included with this distribution
+ in the LICENSE.TXT file
+
+ ACKNOWLEDGMENT
+ --------------
+
+ This software and its documentation were developed at the
+ EMSL at Pacific Northwest National Laboratory, a multiprogram
+ national laboratory, operated for the U.S. Department of Energy
+ by Battelle under Contract Number DE-AC05-76RL01830. Support
+ for this work was provided by the Department of Energy Office
+ of Biological and Environmental Research, Office of Basic
+ Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+ Job information
+ ---------------
+
+ hostname = lenovo700
+ program = nwchem
+ date = Mon Sep 12 12:59:35 2016
+
+ compiled = Mon_Feb_15_08:24:17_2016
+ source = /build/nwchem-MF0R1k/nwchem-6.6+r27746
+ nwchem branch = 6.6
+ nwchem revision = 27746
+ ga revision = 10594
+ input = input.nw
+ prefix = input.
+ data base = ./input.db
+ status = startup
+ nproc = 1
+ time left = -1s
+
+
+
+ Memory information
+ ------------------
+
+ heap = 13107196 doubles = 100.0 Mbytes
+ stack = 13107201 doubles = 100.0 Mbytes
+ global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
+ total = 52428797 doubles = 400.0 Mbytes
+ verify = yes
+ hardfail = no
+
+
+ Directory information
+ ---------------------
+
+ 0 permanent = .
+ 0 scratch = .
+
+
+
+
+ NWChem Input Module
+ -------------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+ ----------------------------------
+
+ Scaling coordinates for geometry "geometry" by 1.889725989
+ (inverse scale = 0.529177249)
+
+ C2V symmetry detected
+
+ ------
+ auto-z
+ ------
+
+
+ Geometry "geometry" -> ""
+ -------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 O 8.0000 0.00000000 0.00000000 -0.11817375
+ 2 H 1.0000 0.76924532 0.00000000 0.47269501
+ 3 H 1.0000 -0.76924532 0.00000000 0.47269501
+
+ Atomic Mass
+ -----------
+
+ O 15.994910
+ H 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 9.0728214087
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 0.0000000000
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 2
+
+ Symmetry unique atoms
+
+ 1 2
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value
+ ----------- -------- ----- ----- ----- ----- ----- ----------
+ 1 Stretch 1 2 0.96998
+ 2 Stretch 1 3 0.96998
+ 3 Bend 2 1 3 104.94320
+
+
+ XYZ format geometry
+ -------------------
+ 3
+ geometry
+ O 0.00000000 0.00000000 -0.11817375
+ H 0.76924532 0.00000000 0.47269501
+ H -0.76924532 0.00000000 0.47269501
+
+ ==============================================================================
+ internuclear distances
+ ------------------------------------------------------------------------------
+ center one | center two | atomic units | angstroms
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 1.83300 | 0.96998
+ 3 H | 1 O | 1.83300 | 0.96998
+ ------------------------------------------------------------------------------
+ number of included internuclear distances: 2
+ ==============================================================================
+
+
+
+ ==============================================================================
+ internuclear angles
+ ------------------------------------------------------------------------------
+ center 1 | center 2 | center 3 | degrees
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 3 H | 104.94
+ ------------------------------------------------------------------------------
+ number of included internuclear angles: 1
+ ==============================================================================
+
+
+
+ library name resolved from: .nwchemrc
+ library file name is: </home/lauri/nwchem-6.6/src/basis/libraries/>
+
+ Basis "ao basis" -> "" (cartesian)
+ -----
+ H (Hydrogen)
+ ------------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 3.38650000E+01 0.025494
+ 1 S 5.09479000E+00 0.190373
+ 1 S 1.15879000E+00 0.852161
+
+ 2 S 3.25840000E-01 1.000000
+
+ 3 S 1.02741000E-01 1.000000
+
+ O (Oxygen)
+ ----------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 8.58850000E+03 0.001895
+ 1 S 1.29723000E+03 0.014386
+ 1 S 2.99296000E+02 0.070732
+ 1 S 8.73771000E+01 0.240001
+ 1 S 2.56789000E+01 0.594797
+ 1 S 3.74004000E+00 0.280802
+
+ 2 S 4.21175000E+01 0.113889
+ 2 S 9.62837000E+00 0.920811
+ 2 S 2.85332000E+00 -0.003274
+
+ 3 P 4.21175000E+01 0.036511
+ 3 P 9.62837000E+00 0.237153
+ 3 P 2.85332000E+00 0.819702
+
+ 4 S 9.05661000E-01 1.000000
+
+ 5 P 9.05661000E-01 1.000000
+
+ 6 S 2.55611000E-01 1.000000
+
+ 7 P 2.55611000E-01 1.000000
+
+ 8 D 1.29200000E+00 1.000000
+
+
+
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ perdew91 is a nonlocal functional; adding pw91lda local functional.
+
+ NWChem DFT Module
+ -----------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 13
+ a2 1
+ b1 7
+ b2 4
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ Becke 1988 Exchange Functional 1.000
+ Perdew 1991 Correlation Functional 1.000 non-local
+ Perdew 1991 LDA Correlation Functional 1.000 local
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Superposition of Atomic Density Guess
+ -------------------------------------
+
+ Sum of atomic energies: -75.77574266
+
+ Non-variational initial energy
+ ------------------------------
+
+ Total energy = -75.913869
+ 1-e energy = -121.577764
+ 2-e energy = 36.591074
+ HOMO = -0.469512
+ LUMO = 0.068941
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 a1 2 a1 3 b1 4 a1 5 b2
+ 6 a1 7 b1 8 b1 9 a1 10 b2
+ 11 a1 12 b1 13 a1 14 b1 15 a1
+
+ Time after variat. SCF: 0.1
+ Time prior to 1st pass: 0.1
+
+ Kinetic energy = 76.830992466928
+
+
+ #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
+
+
+ Integral file = ./input.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 2 Max. records in file = 185971
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ Grid_pts file = ./input.gridpts.0
+ Record size in doubles = 12289 No. of grid_pts per rec = 3070
+ Max. records in memory = 16 Max. recs in file = 991770
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 12.78 12777692
+ Stack Space remaining (MW): 13.11 13106924
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ d= 0,ls=0.0,diis 1 -76.3806850437 -8.55D+01 3.01D-02 6.15D-01 0.2
+
+ Kinetic energy = 74.583801367955
+
+ d= 0,ls=0.0,diis 2 -76.3489997578 3.17D-02 1.92D-02 8.77D-01 0.2
+
+ Kinetic energy = 76.797056740409
+
+ d= 0,ls=0.0,diis 3 -76.4208915230 -7.19D-02 3.39D-03 7.20D-02 0.2
+
+ Kinetic energy = 76.258225644608
+
+ d= 0,ls=0.0,diis 4 -76.4262200202 -5.33D-03 4.08D-04 4.70D-04 0.3
+
+ Kinetic energy = 76.257147188074
+
+ d= 0,ls=0.0,diis 5 -76.4262596758 -3.97D-05 5.24D-05 7.06D-06 0.3
+
+ Kinetic energy = 76.252576902819
+
+ d= 0,ls=0.0,diis 6 -76.4262603914 -7.16D-07 2.86D-06 5.39D-08 0.3
+
+
+ Total DFT energy = -76.426260391436
+ One electron energy = -122.944636351572
+ Coulomb energy = 46.787316009791
+ Exchange energy = -8.991821766102
+ Correlation energy = -0.349939692256
+ Nuclear repulsion energy = 9.072821408703
+
+ Numeric. integr. density = 10.000000964519
+
+ Total iterative time = 0.2s
+
+
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-1.874391D+01 Symmetry=a1
+ MO Center= -5.1D-18, -1.7D-19, -1.2D-01, r^2= 1.5D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.552571 1 O s 2 0.464831 1 O s
+
+ Vector 2 Occ=2.000000D+00 E=-9.150243D-01 Symmetry=a1
+ MO Center= -7.8D-17, 2.0D-17, 1.0D-01, r^2= 5.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.532542 1 O s 10 0.420091 1 O s
+ 2 -0.183205 1 O s
+
+ Vector 3 Occ=2.000000D+00 E=-4.725597D-01 Symmetry=b1
+ MO Center= 1.5D-16, -2.6D-17, 1.1D-01, r^2= 8.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.358388 1 O px 3 0.236618 1 O px
+ 11 0.229712 1 O px 21 0.179848 2 H s
+ 24 -0.179848 3 H s 20 0.159249 2 H s
+ 23 -0.159249 3 H s
+
+ Vector 4 Occ=2.000000D+00 E=-3.150796D-01 Symmetry=a1
+ MO Center= -4.2D-17, 1.0D-17, -2.2D-01, r^2= 6.9D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.371359 1 O pz 9 0.361411 1 O pz
+ 10 -0.336820 1 O s 5 0.260678 1 O pz
+ 6 -0.238218 1 O s
+
+ Vector 5 Occ=2.000000D+00 E=-2.373335D-01 Symmetry=b2
+ MO Center= -1.0D-16, 9.9D-22, -1.1D-01, r^2= 6.2D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 0.498949 1 O py 8 0.421338 1 O py
+ 4 0.304890 1 O py
+
+ Vector 6 Occ=0.000000D+00 E= 1.367713D-02 Symmetry=a1
+ MO Center= 1.3D-15, -5.2D-17, 6.1D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 0.891480 1 O s 22 -0.711334 2 H s
+ 25 -0.711334 3 H s 13 0.295137 1 O pz
+ 6 0.207600 1 O s 9 0.188730 1 O pz
+ 21 -0.161007 2 H s 24 -0.161007 3 H s
+
+ Vector 7 Occ=0.000000D+00 E= 9.007298D-02 Symmetry=b1
+ MO Center= -1.2D-15, 1.3D-17, 5.7D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 22 1.269440 2 H s 25 -1.269440 3 H s
+ 11 -0.585456 1 O px 7 -0.252986 1 O px
+ 3 -0.182272 1 O px 21 0.167521 2 H s
+ 24 -0.167521 3 H s
+
+ Vector 8 Occ=0.000000D+00 E= 3.427263D-01 Symmetry=b1
+ MO Center= 0.0D+00, -3.1D-33, 1.3D-01, r^2= 2.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.308228 2 H s 24 -1.308228 3 H s
+ 22 -1.090432 2 H s 25 1.090432 3 H s
+ 11 -0.819158 1 O px 7 -0.189700 1 O px
+
+ Vector 9 Occ=0.000000D+00 E= 3.777534D-01 Symmetry=a1
+ MO Center= -6.9D-18, -9.6D-22, 5.4D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.529442 2 H s 24 1.529442 3 H s
+ 10 -0.857527 1 O s 13 -0.760654 1 O pz
+ 22 -0.743301 2 H s 25 -0.743301 3 H s
+ 9 -0.210331 1 O pz
+
+ Vector 10 Occ=0.000000D+00 E= 7.187880D-01 Symmetry=b2
+ MO Center= -2.5D-17, 3.9D-21, -1.2D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 1.120339 1 O py 8 -0.804135 1 O py
+ 4 -0.274621 1 O py
+
+ Vector 11 Occ=0.000000D+00 E= 7.340190D-01 Symmetry=a1
+ MO Center= 8.5D-17, 1.9D-21, -4.4D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 1.412777 1 O pz 9 -0.778900 1 O pz
+ 21 -0.413265 2 H s 24 -0.413265 3 H s
+ 10 0.293827 1 O s 5 -0.248122 1 O pz
+ 6 0.205043 1 O s
+
+ Vector 12 Occ=0.000000D+00 E= 8.445387D-01 Symmetry=b1
+ MO Center= 2.6D-15, -2.1D-18, -1.5D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 11 1.777076 1 O px 7 -0.832822 1 O px
+ 22 -0.762323 2 H s 25 0.762323 3 H s
+ 21 -0.300693 2 H s 24 0.300693 3 H s
+ 3 -0.255728 1 O px
+
+ Vector 13 Occ=0.000000D+00 E= 1.012692D+00 Symmetry=a1
+ MO Center= -3.1D-15, -4.4D-21, 2.1D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 3.093477 1 O s 6 -1.436541 1 O s
+ 13 0.866789 1 O pz 21 -0.723555 2 H s
+ 24 -0.723555 3 H s 22 -0.371807 2 H s
+ 25 -0.371807 3 H s 14 -0.254291 1 O dxx
+ 19 -0.215949 1 O dzz 17 -0.180355 1 O dyy
+
+ Vector 14 Occ=0.000000D+00 E= 1.941280D+00 Symmetry=b1
+ MO Center= 5.6D-16, 2.0D-32, 4.0D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.656871 2 H s 24 -1.656871 3 H s
+ 20 -0.919936 2 H s 23 0.919936 3 H s
+ 22 -0.805259 2 H s 25 0.805259 3 H s
+ 16 -0.680840 1 O dxz 11 -0.420590 1 O px
+ 3 0.151984 1 O px
+
+ Vector 15 Occ=0.000000D+00 E= 1.980279D+00 Symmetry=a1
+ MO Center= 3.3D-16, 4.0D-22, 4.8D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.692894 2 H s 24 1.692894 3 H s
+ 20 -0.987510 2 H s 23 -0.987510 3 H s
+ 10 -0.614949 1 O s 22 -0.525636 2 H s
+ 25 -0.525636 3 H s 13 -0.477277 1 O pz
+ 14 -0.317900 1 O dxx 17 0.189608 1 O dyy
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.09835407
+
+ moments of inertia (a.u.)
+ ------------------
+ 2.231770005306 0.000000000000 0.000000000000
+ 0.000000000000 6.491112075258 0.000000000000
+ 0.000000000000 0.000000000000 4.259342069952
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
+
+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 0 1 0.888698 0.444349 0.444349 0.000000
+
+ 2 2 0 0 -3.166448 -3.696360 -3.696360 4.226271
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
+ 2 0 2 0 -5.472314 -2.736157 -2.736157 0.000000
+ 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 0 2 -4.580357 -3.287579 -3.287579 1.994802
+
+
+ Parallel integral file used 1 records with 0 large values
+
+
+ Task times cpu: 0.3s wall: 0.3s
+ Summary of allocated global arrays
+-----------------------------------
+ No active global arrays
+
+
+
+ GA Statistics for process 0
+ ------------------------------
+
+ create destroy get put acc scatter gather read&inc
+calls: 188 188 4676 1385 1961 0 0 413
+number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
+bytes total: 2.95e+06 9.53e+05 1.59e+06 0.00e+00 0.00e+00 3.30e+03
+bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 195000 bytes
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+ allocation statistics:
+ heap stack
+ ---- -----
+ current number of blocks 0 0
+ maximum number of blocks 24 55
+ current total bytes 0 0
+ maximum total bytes 2636040 22510888
+ maximum total K-bytes 2637 22511
+ maximum total M-bytes 3 23
+
+
+ NWChem Input Module
+ -------------------
+
+
+
+
+
+ CITATION
+ --------
+ Please cite the following reference when publishing
+ results obtained with NWChem:
+
+ M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
+ T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
+ E. Apra, T.L. Windus, W.A. de Jong
+ "NWChem: a comprehensive and scalable open-source
+ solution for large scale molecular simulations"
+ Comput. Phys. Commun. 181, 1477 (2010)
+ doi:10.1016/j.cpc.2010.04.018
+
+ AUTHORS
+ -------
+ E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+ T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
+ J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
+ S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
+ V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
+ A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
+ J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
+ J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
+ V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
+ L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
+ L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
+ K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
+ J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
+ M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
+ J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+ R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+ K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+ A. T. Wong, Z. Zhang.
+
+ Total times cpu: 0.3s wall: 0.3s
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diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth120/input.gridpts.0 b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth120/input.gridpts.0
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diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth120/input.movecs b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth120/input.movecs
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HcmV?d00001
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth120/input.nw b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth120/input.nw
new file mode 100644
index 0000000..d7d39a8
--- /dev/null
+++ b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth120/input.nw
@@ -0,0 +1,18 @@
+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
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth120/input.p b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth120/input.p
new file mode 100644
index 0000000000000000000000000000000000000000..9c6e6abd7b8b531a0fc326b81f1070c6db3308df
GIT binary patch
literal 96
zcmd;JU|`^6fB+EN1HxorVEAAUXM!0UY`_#l!=8WtLEt@9eg{;10-T1)gUkW|dBGIh
literal 0
HcmV?d00001
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth120/input.zmat b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth120/input.zmat
new file mode 100644
index 0000000000000000000000000000000000000000..328dcace281d00a0511de31321f367da587369b4
GIT binary patch
literal 48
ocmd;JU|?WofB+C%f`Ne{;*`S~F|POaFnZPTl_9Y<Q4SzE0Jzx--2eap
literal 0
HcmV?d00001
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth120/output.out b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth120/output.out
new file mode 100644
index 0000000..282c663
--- /dev/null
+++ b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth120/output.out
@@ -0,0 +1,682 @@
+ argument 1 = input.nw
+
+
+
+============================== echo of input deck ==============================
+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
+================================================================================
+
+
+
+
+
+
+ Northwest Computational Chemistry Package (NWChem) 6.6
+ ------------------------------------------------------
+
+
+ Environmental Molecular Sciences Laboratory
+ Pacific Northwest National Laboratory
+ Richland, WA 99352
+
+ Copyright (c) 1994-2015
+ Pacific Northwest National Laboratory
+ Battelle Memorial Institute
+
+ NWChem is an open-source computational chemistry package
+ distributed under the terms of the
+ Educational Community License (ECL) 2.0
+ A copy of the license is included with this distribution
+ in the LICENSE.TXT file
+
+ ACKNOWLEDGMENT
+ --------------
+
+ This software and its documentation were developed at the
+ EMSL at Pacific Northwest National Laboratory, a multiprogram
+ national laboratory, operated for the U.S. Department of Energy
+ by Battelle under Contract Number DE-AC05-76RL01830. Support
+ for this work was provided by the Department of Energy Office
+ of Biological and Environmental Research, Office of Basic
+ Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+ Job information
+ ---------------
+
+ hostname = lenovo700
+ program = nwchem
+ date = Mon Sep 12 16:20:01 2016
+
+ compiled = Mon_Feb_15_08:24:17_2016
+ source = /build/nwchem-MF0R1k/nwchem-6.6+r27746
+ nwchem branch = 6.6
+ nwchem revision = 27746
+ ga revision = 10594
+ input = input.nw
+ prefix = input.
+ data base = ./input.db
+ status = startup
+ nproc = 1
+ time left = -1s
+
+
+
+ Memory information
+ ------------------
+
+ heap = 13107196 doubles = 100.0 Mbytes
+ stack = 13107201 doubles = 100.0 Mbytes
+ global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
+ total = 52428797 doubles = 400.0 Mbytes
+ verify = yes
+ hardfail = no
+
+
+ Directory information
+ ---------------------
+
+ 0 permanent = .
+ 0 scratch = .
+
+
+
+
+ NWChem Input Module
+ -------------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+ ----------------------------------
+
+ Scaling coordinates for geometry "geometry" by 1.889725989
+ (inverse scale = 0.529177249)
+
+ C2V symmetry detected
+
+ ------
+ auto-z
+ ------
+
+
+ Geometry "geometry" -> ""
+ -------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 O 8.0000 0.00000000 0.00000000 -0.11817375
+ 2 H 1.0000 0.76924532 0.00000000 0.47269501
+ 3 H 1.0000 -0.76924532 0.00000000 0.47269501
+
+ Atomic Mass
+ -----------
+
+ O 15.994910
+ H 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 9.0728214087
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 0.0000000000
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 2
+
+ Symmetry unique atoms
+
+ 1 2
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value
+ ----------- -------- ----- ----- ----- ----- ----- ----------
+ 1 Stretch 1 2 0.96998
+ 2 Stretch 1 3 0.96998
+ 3 Bend 2 1 3 104.94320
+
+
+ XYZ format geometry
+ -------------------
+ 3
+ geometry
+ O 0.00000000 0.00000000 -0.11817375
+ H 0.76924532 0.00000000 0.47269501
+ H -0.76924532 0.00000000 0.47269501
+
+ ==============================================================================
+ internuclear distances
+ ------------------------------------------------------------------------------
+ center one | center two | atomic units | angstroms
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 1.83300 | 0.96998
+ 3 H | 1 O | 1.83300 | 0.96998
+ ------------------------------------------------------------------------------
+ number of included internuclear distances: 2
+ ==============================================================================
+
+
+
+ ==============================================================================
+ internuclear angles
+ ------------------------------------------------------------------------------
+ center 1 | center 2 | center 3 | degrees
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 3 H | 104.94
+ ------------------------------------------------------------------------------
+ number of included internuclear angles: 1
+ ==============================================================================
+
+
+
+ library name resolved from: .nwchemrc
+ library file name is: </home/lauri/nwchem-6.6/src/basis/libraries/>
+
+ Basis "ao basis" -> "" (cartesian)
+ -----
+ H (Hydrogen)
+ ------------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 3.38650000E+01 0.025494
+ 1 S 5.09479000E+00 0.190373
+ 1 S 1.15879000E+00 0.852161
+
+ 2 S 3.25840000E-01 1.000000
+
+ 3 S 1.02741000E-01 1.000000
+
+ O (Oxygen)
+ ----------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 8.58850000E+03 0.001895
+ 1 S 1.29723000E+03 0.014386
+ 1 S 2.99296000E+02 0.070732
+ 1 S 8.73771000E+01 0.240001
+ 1 S 2.56789000E+01 0.594797
+ 1 S 3.74004000E+00 0.280802
+
+ 2 S 4.21175000E+01 0.113889
+ 2 S 9.62837000E+00 0.920811
+ 2 S 2.85332000E+00 -0.003274
+
+ 3 P 4.21175000E+01 0.036511
+ 3 P 9.62837000E+00 0.237153
+ 3 P 2.85332000E+00 0.819702
+
+ 4 S 9.05661000E-01 1.000000
+
+ 5 P 9.05661000E-01 1.000000
+
+ 6 S 2.55611000E-01 1.000000
+
+ 7 P 2.55611000E-01 1.000000
+
+ 8 D 1.29200000E+00 1.000000
+
+
+
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+
+ NWChem DFT Module
+ -----------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 13
+ a2 1
+ b1 7
+ b2 4
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ HCTH120 Method XC Functional
+ HCTH120 Exchange Functional 1.000
+ HCTH120 Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Superposition of Atomic Density Guess
+ -------------------------------------
+
+ Sum of atomic energies: -75.77574266
+
+ Non-variational initial energy
+ ------------------------------
+
+ Total energy = -75.913869
+ 1-e energy = -121.577764
+ 2-e energy = 36.591074
+ HOMO = -0.469512
+ LUMO = 0.068941
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 a1 2 a1 3 b1 4 a1 5 b2
+ 6 a1 7 b1 8 b1 9 a1 10 b2
+ 11 a1 12 b1 13 a1 14 b1 15 a1
+
+ Time after variat. SCF: 0.1
+ Time prior to 1st pass: 0.1
+
+ Kinetic energy = 76.830992466928
+
+
+ #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
+
+
+ Integral file = ./input.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 2 Max. records in file = 185925
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ Grid_pts file = ./input.gridpts.0
+ Record size in doubles = 12289 No. of grid_pts per rec = 3070
+ Max. records in memory = 16 Max. recs in file = 991527
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 12.78 12777692
+ Stack Space remaining (MW): 13.11 13106924
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ d= 0,ls=0.0,diis 1 -76.3816797752 -8.55D+01 2.89D-02 4.88D-01 0.1
+
+ Kinetic energy = 74.633012929306
+
+ d= 0,ls=0.0,diis 2 -76.3556956894 2.60D-02 1.78D-02 7.61D-01 0.2
+
+ Kinetic energy = 76.619608004210
+
+ d= 0,ls=0.0,diis 3 -76.4204651726 -6.48D-02 2.78D-03 4.22D-02 0.2
+
+ Kinetic energy = 76.196782083377
+
+ d= 0,ls=0.0,diis 4 -76.4236713590 -3.21D-03 3.29D-04 3.13D-04 0.3
+
+ Kinetic energy = 76.199700905008
+
+ d= 0,ls=0.0,diis 5 -76.4236966396 -2.53D-05 3.48D-05 2.40D-06 0.3
+
+ Kinetic energy = 76.197321974517
+
+ d= 0,ls=0.0,diis 6 -76.4236969057 -2.66D-07 2.32D-06 2.81D-08 0.3
+
+
+ Total DFT energy = -76.423696905724
+ One electron energy = -122.993291128607
+ Coulomb energy = 46.843287895631
+ Exchange energy = -8.847974195906
+ Correlation energy = -0.498540885544
+ Nuclear repulsion energy = 9.072821408703
+
+ Numeric. integr. density = 10.000000944033
+
+ Total iterative time = 0.3s
+
+
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-1.873129D+01 Symmetry=a1
+ MO Center= 1.0D-17, -2.1D-19, -1.2D-01, r^2= 1.5D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.551372 1 O s 2 0.466849 1 O s
+
+ Vector 2 Occ=2.000000D+00 E=-9.252430D-01 Symmetry=a1
+ MO Center= -8.4D-17, 4.4D-18, 9.7D-02, r^2= 5.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.536326 1 O s 10 0.414937 1 O s
+ 2 -0.184569 1 O s
+
+ Vector 3 Occ=2.000000D+00 E=-4.780079D-01 Symmetry=b1
+ MO Center= 8.3D-17, -5.4D-18, 1.1D-01, r^2= 8.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.364141 1 O px 3 0.233731 1 O px
+ 11 0.224608 1 O px 21 0.176904 2 H s
+ 24 -0.176904 3 H s 20 0.160478 2 H s
+ 23 -0.160478 3 H s
+
+ Vector 4 Occ=2.000000D+00 E=-3.208579D-01 Symmetry=a1
+ MO Center= -3.8D-17, -9.2D-17, -2.2D-01, r^2= 6.9D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 9 0.367426 1 O pz 13 0.365909 1 O pz
+ 10 -0.335040 1 O s 5 0.258063 1 O pz
+ 6 -0.239361 1 O s
+
+ Vector 5 Occ=2.000000D+00 E=-2.416846D-01 Symmetry=b2
+ MO Center= -1.0D-17, -5.2D-21, -1.1D-01, r^2= 6.1D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 0.493479 1 O py 8 0.428149 1 O py
+ 4 0.302201 1 O py
+
+ Vector 6 Occ=0.000000D+00 E= 2.179020D-03 Symmetry=a1
+ MO Center= -1.0D-15, 3.1D-17, 6.2D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 0.892374 1 O s 22 -0.724518 2 H s
+ 25 -0.724518 3 H s 13 0.290386 1 O pz
+ 6 0.196770 1 O s 9 0.185921 1 O pz
+
+ Vector 7 Occ=0.000000D+00 E= 7.898333D-02 Symmetry=b1
+ MO Center= 8.9D-16, -5.2D-18, 5.7D-01, r^2= 3.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 22 1.294030 2 H s 25 -1.294030 3 H s
+ 11 -0.573656 1 O px 7 -0.248714 1 O px
+ 3 -0.176959 1 O px
+
+ Vector 8 Occ=0.000000D+00 E= 3.378167D-01 Symmetry=b1
+ MO Center= 5.0D-15, 1.6D-17, 1.3D-01, r^2= 2.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.307670 2 H s 24 -1.307670 3 H s
+ 22 -1.064595 2 H s 25 1.064595 3 H s
+ 11 -0.825154 1 O px 7 -0.197900 1 O px
+
+ Vector 9 Occ=0.000000D+00 E= 3.730164D-01 Symmetry=a1
+ MO Center= -4.6D-15, 6.9D-22, 5.3D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.525199 2 H s 24 1.525199 3 H s
+ 10 -0.853491 1 O s 13 -0.758306 1 O pz
+ 22 -0.733846 2 H s 25 -0.733846 3 H s
+ 9 -0.215738 1 O pz 6 -0.156506 1 O s
+
+ Vector 10 Occ=0.000000D+00 E= 7.206325D-01 Symmetry=b2
+ MO Center= -1.6D-17, -1.5D-20, -1.2D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 1.123386 1 O py 8 -0.806036 1 O py
+ 4 -0.270512 1 O py
+
+ Vector 11 Occ=0.000000D+00 E= 7.349433D-01 Symmetry=a1
+ MO Center= -1.7D-16, 2.3D-17, -4.5D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 1.414060 1 O pz 9 -0.781167 1 O pz
+ 21 -0.412426 2 H s 24 -0.412426 3 H s
+ 10 0.287336 1 O s 5 -0.244200 1 O pz
+ 6 0.206359 1 O s
+
+ Vector 12 Occ=0.000000D+00 E= 8.462805D-01 Symmetry=b1
+ MO Center= 3.5D-16, -2.5D-32, -1.5D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 11 1.780186 1 O px 7 -0.836374 1 O px
+ 22 -0.753715 2 H s 25 0.753715 3 H s
+ 21 -0.307261 2 H s 24 0.307261 3 H s
+ 3 -0.252508 1 O px
+
+ Vector 13 Occ=0.000000D+00 E= 1.011035D+00 Symmetry=a1
+ MO Center= -5.6D-16, -2.1D-18, 2.1D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 3.095729 1 O s 6 -1.435026 1 O s
+ 13 0.871950 1 O pz 21 -0.734508 2 H s
+ 24 -0.734508 3 H s 22 -0.363485 2 H s
+ 25 -0.363485 3 H s 14 -0.254581 1 O dxx
+ 19 -0.215603 1 O dzz 17 -0.179167 1 O dyy
+
+ Vector 14 Occ=0.000000D+00 E= 1.938120D+00 Symmetry=b1
+ MO Center= -1.3D-14, 1.8D-17, 3.9D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.657823 2 H s 24 -1.657823 3 H s
+ 20 -0.917061 2 H s 23 0.917061 3 H s
+ 22 -0.806733 2 H s 25 0.806733 3 H s
+ 16 -0.687900 1 O dxz 11 -0.420871 1 O px
+
+ Vector 15 Occ=0.000000D+00 E= 1.977168D+00 Symmetry=a1
+ MO Center= 1.4D-14, 2.6D-22, 4.7D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.694367 2 H s 24 1.694367 3 H s
+ 20 -0.985578 2 H s 23 -0.985578 3 H s
+ 10 -0.614428 1 O s 22 -0.526096 2 H s
+ 25 -0.526096 3 H s 13 -0.479268 1 O pz
+ 14 -0.321196 1 O dxx 17 0.193359 1 O dyy
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.09835407
+
+ moments of inertia (a.u.)
+ ------------------
+ 2.231770005306 0.000000000000 0.000000000000
+ 0.000000000000 6.491112075258 0.000000000000
+ 0.000000000000 0.000000000000 4.259342069952
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
+
+ 1 1 0 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 0 1 0.880067 0.440034 0.440034 0.000000
+
+ 2 2 0 0 -3.150003 -3.688137 -3.688137 4.226271
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 2 0 -5.440118 -2.720059 -2.720059 0.000000
+ 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 0 2 -4.549444 -3.272123 -3.272123 1.994802
+
+
+ Parallel integral file used 1 records with 0 large values
+
+
+ Task times cpu: 0.3s wall: 0.3s
+ Summary of allocated global arrays
+-----------------------------------
+ No active global arrays
+
+
+
+ GA Statistics for process 0
+ ------------------------------
+
+ create destroy get put acc scatter gather read&inc
+calls: 188 188 4674 1385 1885 0 0 413
+number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
+bytes total: 2.95e+06 9.53e+05 1.53e+06 0.00e+00 0.00e+00 3.30e+03
+bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 195000 bytes
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+ allocation statistics:
+ heap stack
+ ---- -----
+ current number of blocks 0 0
+ maximum number of blocks 24 55
+ current total bytes 0 0
+ maximum total bytes 2636040 22510888
+ maximum total K-bytes 2637 22511
+ maximum total M-bytes 3 23
+
+
+ NWChem Input Module
+ -------------------
+
+
+
+
+
+ CITATION
+ --------
+ Please cite the following reference when publishing
+ results obtained with NWChem:
+
+ M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
+ T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
+ E. Apra, T.L. Windus, W.A. de Jong
+ "NWChem: a comprehensive and scalable open-source
+ solution for large scale molecular simulations"
+ Comput. Phys. Commun. 181, 1477 (2010)
+ doi:10.1016/j.cpc.2010.04.018
+
+ AUTHORS
+ -------
+ E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+ T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
+ J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
+ S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
+ V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
+ A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
+ J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
+ J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
+ V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
+ L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
+ L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
+ K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
+ J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
+ M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
+ J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+ R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+ K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+ A. T. Wong, Z. Zhang.
+
+ Total times cpu: 0.3s wall: 0.4s
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth147/input.b b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth147/input.b
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diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth147/input.nw b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth147/input.nw
new file mode 100644
index 0000000..c62d060
--- /dev/null
+++ b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth147/input.nw
@@ -0,0 +1,18 @@
+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
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth147/input.p b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth147/input.p
new file mode 100644
index 0000000000000000000000000000000000000000..9c6e6abd7b8b531a0fc326b81f1070c6db3308df
GIT binary patch
literal 96
zcmd;JU|`^6fB+EN1HxorVEAAUXM!0UY`_#l!=8WtLEt@9eg{;10-T1)gUkW|dBGIh
literal 0
HcmV?d00001
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth147/input.zmat b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth147/input.zmat
new file mode 100644
index 0000000000000000000000000000000000000000..328dcace281d00a0511de31321f367da587369b4
GIT binary patch
literal 48
ocmd;JU|?WofB+C%f`Ne{;*`S~F|POaFnZPTl_9Y<Q4SzE0Jzx--2eap
literal 0
HcmV?d00001
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth147/output.out b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth147/output.out
new file mode 100644
index 0000000..f16cdd0
--- /dev/null
+++ b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth147/output.out
@@ -0,0 +1,682 @@
+ argument 1 = input.nw
+
+
+
+============================== echo of input deck ==============================
+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
+================================================================================
+
+
+
+
+
+
+ Northwest Computational Chemistry Package (NWChem) 6.6
+ ------------------------------------------------------
+
+
+ Environmental Molecular Sciences Laboratory
+ Pacific Northwest National Laboratory
+ Richland, WA 99352
+
+ Copyright (c) 1994-2015
+ Pacific Northwest National Laboratory
+ Battelle Memorial Institute
+
+ NWChem is an open-source computational chemistry package
+ distributed under the terms of the
+ Educational Community License (ECL) 2.0
+ A copy of the license is included with this distribution
+ in the LICENSE.TXT file
+
+ ACKNOWLEDGMENT
+ --------------
+
+ This software and its documentation were developed at the
+ EMSL at Pacific Northwest National Laboratory, a multiprogram
+ national laboratory, operated for the U.S. Department of Energy
+ by Battelle under Contract Number DE-AC05-76RL01830. Support
+ for this work was provided by the Department of Energy Office
+ of Biological and Environmental Research, Office of Basic
+ Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+ Job information
+ ---------------
+
+ hostname = lenovo700
+ program = nwchem
+ date = Mon Sep 12 16:22:33 2016
+
+ compiled = Mon_Feb_15_08:24:17_2016
+ source = /build/nwchem-MF0R1k/nwchem-6.6+r27746
+ nwchem branch = 6.6
+ nwchem revision = 27746
+ ga revision = 10594
+ input = input.nw
+ prefix = input.
+ data base = ./input.db
+ status = startup
+ nproc = 1
+ time left = -1s
+
+
+
+ Memory information
+ ------------------
+
+ heap = 13107196 doubles = 100.0 Mbytes
+ stack = 13107201 doubles = 100.0 Mbytes
+ global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
+ total = 52428797 doubles = 400.0 Mbytes
+ verify = yes
+ hardfail = no
+
+
+ Directory information
+ ---------------------
+
+ 0 permanent = .
+ 0 scratch = .
+
+
+
+
+ NWChem Input Module
+ -------------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+ ----------------------------------
+
+ Scaling coordinates for geometry "geometry" by 1.889725989
+ (inverse scale = 0.529177249)
+
+ C2V symmetry detected
+
+ ------
+ auto-z
+ ------
+
+
+ Geometry "geometry" -> ""
+ -------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 O 8.0000 0.00000000 0.00000000 -0.11817375
+ 2 H 1.0000 0.76924532 0.00000000 0.47269501
+ 3 H 1.0000 -0.76924532 0.00000000 0.47269501
+
+ Atomic Mass
+ -----------
+
+ O 15.994910
+ H 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 9.0728214087
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 0.0000000000
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 2
+
+ Symmetry unique atoms
+
+ 1 2
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value
+ ----------- -------- ----- ----- ----- ----- ----- ----------
+ 1 Stretch 1 2 0.96998
+ 2 Stretch 1 3 0.96998
+ 3 Bend 2 1 3 104.94320
+
+
+ XYZ format geometry
+ -------------------
+ 3
+ geometry
+ O 0.00000000 0.00000000 -0.11817375
+ H 0.76924532 0.00000000 0.47269501
+ H -0.76924532 0.00000000 0.47269501
+
+ ==============================================================================
+ internuclear distances
+ ------------------------------------------------------------------------------
+ center one | center two | atomic units | angstroms
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 1.83300 | 0.96998
+ 3 H | 1 O | 1.83300 | 0.96998
+ ------------------------------------------------------------------------------
+ number of included internuclear distances: 2
+ ==============================================================================
+
+
+
+ ==============================================================================
+ internuclear angles
+ ------------------------------------------------------------------------------
+ center 1 | center 2 | center 3 | degrees
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 3 H | 104.94
+ ------------------------------------------------------------------------------
+ number of included internuclear angles: 1
+ ==============================================================================
+
+
+
+ library name resolved from: .nwchemrc
+ library file name is: </home/lauri/nwchem-6.6/src/basis/libraries/>
+
+ Basis "ao basis" -> "" (cartesian)
+ -----
+ H (Hydrogen)
+ ------------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 3.38650000E+01 0.025494
+ 1 S 5.09479000E+00 0.190373
+ 1 S 1.15879000E+00 0.852161
+
+ 2 S 3.25840000E-01 1.000000
+
+ 3 S 1.02741000E-01 1.000000
+
+ O (Oxygen)
+ ----------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 8.58850000E+03 0.001895
+ 1 S 1.29723000E+03 0.014386
+ 1 S 2.99296000E+02 0.070732
+ 1 S 8.73771000E+01 0.240001
+ 1 S 2.56789000E+01 0.594797
+ 1 S 3.74004000E+00 0.280802
+
+ 2 S 4.21175000E+01 0.113889
+ 2 S 9.62837000E+00 0.920811
+ 2 S 2.85332000E+00 -0.003274
+
+ 3 P 4.21175000E+01 0.036511
+ 3 P 9.62837000E+00 0.237153
+ 3 P 2.85332000E+00 0.819702
+
+ 4 S 9.05661000E-01 1.000000
+
+ 5 P 9.05661000E-01 1.000000
+
+ 6 S 2.55611000E-01 1.000000
+
+ 7 P 2.55611000E-01 1.000000
+
+ 8 D 1.29200000E+00 1.000000
+
+
+
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+
+ NWChem DFT Module
+ -----------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 13
+ a2 1
+ b1 7
+ b2 4
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ HCTH147 Method XC Functional
+ HCTH147 Exchange Functional 1.000
+ HCTH147 Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Superposition of Atomic Density Guess
+ -------------------------------------
+
+ Sum of atomic energies: -75.77574266
+
+ Non-variational initial energy
+ ------------------------------
+
+ Total energy = -75.913869
+ 1-e energy = -121.577764
+ 2-e energy = 36.591074
+ HOMO = -0.469512
+ LUMO = 0.068941
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 a1 2 a1 3 b1 4 a1 5 b2
+ 6 a1 7 b1 8 b1 9 a1 10 b2
+ 11 a1 12 b1 13 a1 14 b1 15 a1
+
+ Time after variat. SCF: 0.1
+ Time prior to 1st pass: 0.1
+
+ Kinetic energy = 76.830992466928
+
+
+ #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
+
+
+ Integral file = ./input.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 2 Max. records in file = 185944
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ Grid_pts file = ./input.gridpts.0
+ Record size in doubles = 12289 No. of grid_pts per rec = 3070
+ Max. records in memory = 16 Max. recs in file = 991628
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 12.78 12777692
+ Stack Space remaining (MW): 13.11 13106924
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ d= 0,ls=0.0,diis 1 -76.3765008137 -8.54D+01 2.89D-02 4.90D-01 0.2
+
+ Kinetic energy = 74.612083736414
+
+ d= 0,ls=0.0,diis 2 -76.3506747793 2.58D-02 1.77D-02 7.61D-01 0.2
+
+ Kinetic energy = 76.596999902099
+
+ d= 0,ls=0.0,diis 3 -76.4153728550 -6.47D-02 2.76D-03 4.17D-02 0.2
+
+ Kinetic energy = 76.177607656210
+
+ d= 0,ls=0.0,diis 4 -76.4185375996 -3.16D-03 3.27D-04 3.12D-04 0.3
+
+ Kinetic energy = 76.179862808714
+
+ d= 0,ls=0.0,diis 5 -76.4185627824 -2.52D-05 3.36D-05 2.16D-06 0.3
+
+ Kinetic energy = 76.177625334461
+
+ d= 0,ls=0.0,diis 6 -76.4185630234 -2.41D-07 2.47D-06 3.23D-08 0.3
+
+
+ Total DFT energy = -76.418563023382
+ One electron energy = -122.991312851535
+ Coulomb energy = 46.840610112510
+ Exchange energy = -8.824031380911
+ Correlation energy = -0.516650312151
+ Nuclear repulsion energy = 9.072821408703
+
+ Numeric. integr. density = 10.000000943949
+
+ Total iterative time = 0.3s
+
+
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-1.872653D+01 Symmetry=a1
+ MO Center= -5.5D-18, -1.3D-19, -1.2D-01, r^2= 1.5D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.551240 1 O s 2 0.466919 1 O s
+
+ Vector 2 Occ=2.000000D+00 E=-9.258121D-01 Symmetry=a1
+ MO Center= 1.0D-16, 4.7D-18, 9.8D-02, r^2= 5.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.535599 1 O s 10 0.415984 1 O s
+ 2 -0.184537 1 O s
+
+ Vector 3 Occ=2.000000D+00 E=-4.785901D-01 Symmetry=b1
+ MO Center= -1.5D-16, 2.7D-19, 1.1D-01, r^2= 8.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.364206 1 O px 3 0.233657 1 O px
+ 11 0.224954 1 O px 21 0.177604 2 H s
+ 24 -0.177604 3 H s 20 0.160401 2 H s
+ 23 -0.160401 3 H s
+
+ Vector 4 Occ=2.000000D+00 E=-3.214276D-01 Symmetry=a1
+ MO Center= 1.3D-16, 9.6D-18, -2.2D-01, r^2= 6.9D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 9 0.367601 1 O pz 13 0.366004 1 O pz
+ 10 -0.334567 1 O s 5 0.257936 1 O pz
+ 6 -0.239101 1 O s
+
+ Vector 5 Occ=2.000000D+00 E=-2.422625D-01 Symmetry=b2
+ MO Center= -2.2D-18, -6.4D-21, -1.1D-01, r^2= 6.1D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 0.493581 1 O py 8 0.428217 1 O py
+ 4 0.301978 1 O py
+
+ Vector 6 Occ=0.000000D+00 E= 3.436632D-03 Symmetry=a1
+ MO Center= 2.7D-15, 1.5D-17, 6.2D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 0.891618 1 O s 22 -0.724337 2 H s
+ 25 -0.724337 3 H s 13 0.289562 1 O pz
+ 6 0.197340 1 O s 9 0.186083 1 O pz
+
+ Vector 7 Occ=0.000000D+00 E= 7.955693D-02 Symmetry=b1
+ MO Center= -2.0D-15, 6.0D-33, 5.7D-01, r^2= 3.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 22 1.295058 2 H s 25 -1.295058 3 H s
+ 11 -0.574170 1 O px 7 -0.247960 1 O px
+ 3 -0.176693 1 O px
+
+ Vector 8 Occ=0.000000D+00 E= 3.372043D-01 Symmetry=b1
+ MO Center= -1.7D-16, 0.0D+00, 1.3D-01, r^2= 2.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.307431 2 H s 24 -1.307431 3 H s
+ 22 -1.066888 2 H s 25 1.066888 3 H s
+ 11 -0.820904 1 O px 7 -0.200403 1 O px
+
+ Vector 9 Occ=0.000000D+00 E= 3.721965D-01 Symmetry=a1
+ MO Center= -1.4D-17, 4.4D-21, 5.3D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.524763 2 H s 24 1.524763 3 H s
+ 10 -0.850627 1 O s 13 -0.756901 1 O pz
+ 22 -0.734671 2 H s 25 -0.734671 3 H s
+ 9 -0.216419 1 O pz 6 -0.157224 1 O s
+
+ Vector 10 Occ=0.000000D+00 E= 7.210369D-01 Symmetry=b2
+ MO Center= -5.9D-18, -6.4D-21, -1.2D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 1.123240 1 O py 8 -0.805933 1 O py
+ 4 -0.270715 1 O py
+
+ Vector 11 Occ=0.000000D+00 E= 7.355918D-01 Symmetry=a1
+ MO Center= -8.9D-16, -8.7D-18, -4.5D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 1.414431 1 O pz 9 -0.780867 1 O pz
+ 21 -0.413100 2 H s 24 -0.413100 3 H s
+ 10 0.288335 1 O s 5 -0.244300 1 O pz
+ 6 0.206436 1 O s
+
+ Vector 12 Occ=0.000000D+00 E= 8.464286D-01 Symmetry=b1
+ MO Center= 2.1D-15, -2.5D-18, -1.5D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 11 1.781243 1 O px 7 -0.835991 1 O px
+ 22 -0.751321 2 H s 25 0.751321 3 H s
+ 21 -0.308589 2 H s 24 0.308589 3 H s
+ 3 -0.252345 1 O px
+
+ Vector 13 Occ=0.000000D+00 E= 1.010379D+00 Symmetry=a1
+ MO Center= -1.4D-15, 9.3D-22, 2.1D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 3.095699 1 O s 6 -1.435039 1 O s
+ 13 0.871809 1 O pz 21 -0.733607 2 H s
+ 24 -0.733607 3 H s 22 -0.363808 2 H s
+ 25 -0.363808 3 H s 14 -0.254929 1 O dxx
+ 19 -0.215675 1 O dzz 17 -0.178934 1 O dyy
+
+ Vector 14 Occ=0.000000D+00 E= 1.938788D+00 Symmetry=b1
+ MO Center= 7.6D-17, 6.2D-33, 3.9D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.657575 2 H s 24 -1.657575 3 H s
+ 20 -0.916788 2 H s 23 0.916788 3 H s
+ 22 -0.804551 2 H s 25 0.804551 3 H s
+ 16 -0.688594 1 O dxz 11 -0.422953 1 O px
+
+ Vector 15 Occ=0.000000D+00 E= 1.978078D+00 Symmetry=a1
+ MO Center= 1.7D-16, 4.6D-22, 4.7D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.694863 2 H s 24 1.694863 3 H s
+ 20 -0.985398 2 H s 23 -0.985398 3 H s
+ 10 -0.618439 1 O s 22 -0.525062 2 H s
+ 25 -0.525062 3 H s 13 -0.480499 1 O pz
+ 14 -0.321351 1 O dxx 17 0.193737 1 O dyy
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.09835407
+
+ moments of inertia (a.u.)
+ ------------------
+ 2.231770005306 0.000000000000 0.000000000000
+ 0.000000000000 6.491112075258 0.000000000000
+ 0.000000000000 0.000000000000 4.259342069952
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
+
+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 0 1 0.882002 0.441001 0.441001 0.000000
+
+ 2 2 0 0 -3.143201 -3.684736 -3.684736 4.226271
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 2 0 -5.438839 -2.719419 -2.719419 0.000000
+ 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 0 2 -4.546809 -3.270805 -3.270805 1.994802
+
+
+ Parallel integral file used 1 records with 0 large values
+
+
+ Task times cpu: 0.3s wall: 0.3s
+ Summary of allocated global arrays
+-----------------------------------
+ No active global arrays
+
+
+
+ GA Statistics for process 0
+ ------------------------------
+
+ create destroy get put acc scatter gather read&inc
+calls: 188 188 4685 1398 1891 0 0 413
+number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
+bytes total: 2.95e+06 9.55e+05 1.54e+06 0.00e+00 0.00e+00 3.30e+03
+bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 195000 bytes
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+ allocation statistics:
+ heap stack
+ ---- -----
+ current number of blocks 0 0
+ maximum number of blocks 24 55
+ current total bytes 0 0
+ maximum total bytes 2636040 22510888
+ maximum total K-bytes 2637 22511
+ maximum total M-bytes 3 23
+
+
+ NWChem Input Module
+ -------------------
+
+
+
+
+
+ CITATION
+ --------
+ Please cite the following reference when publishing
+ results obtained with NWChem:
+
+ M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
+ T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
+ E. Apra, T.L. Windus, W.A. de Jong
+ "NWChem: a comprehensive and scalable open-source
+ solution for large scale molecular simulations"
+ Comput. Phys. Commun. 181, 1477 (2010)
+ doi:10.1016/j.cpc.2010.04.018
+
+ AUTHORS
+ -------
+ E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+ T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
+ J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
+ S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
+ V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
+ A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
+ J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
+ J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
+ V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
+ L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
+ L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
+ K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
+ J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
+ M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
+ J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+ R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+ K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+ A. T. Wong, Z. Zhang.
+
+ Total times cpu: 0.3s wall: 0.3s
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth407/input.b b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth407/input.b
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HcmV?d00001
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth407/input.nw b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth407/input.nw
new file mode 100644
index 0000000..7fa1576
--- /dev/null
+++ b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth407/input.nw
@@ -0,0 +1,18 @@
+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
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth407/input.p b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth407/input.p
new file mode 100644
index 0000000000000000000000000000000000000000..9c6e6abd7b8b531a0fc326b81f1070c6db3308df
GIT binary patch
literal 96
zcmd;JU|`^6fB+EN1HxorVEAAUXM!0UY`_#l!=8WtLEt@9eg{;10-T1)gUkW|dBGIh
literal 0
HcmV?d00001
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth407/input.zmat b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth407/input.zmat
new file mode 100644
index 0000000000000000000000000000000000000000..328dcace281d00a0511de31321f367da587369b4
GIT binary patch
literal 48
ocmd;JU|?WofB+C%f`Ne{;*`S~F|POaFnZPTl_9Y<Q4SzE0Jzx--2eap
literal 0
HcmV?d00001
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth407/output.out b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth407/output.out
new file mode 100644
index 0000000..a28a578
--- /dev/null
+++ b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/hcth407/output.out
@@ -0,0 +1,682 @@
+ argument 1 = input.nw
+
+
+
+============================== echo of input deck ==============================
+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
+================================================================================
+
+
+
+
+
+
+ Northwest Computational Chemistry Package (NWChem) 6.6
+ ------------------------------------------------------
+
+
+ Environmental Molecular Sciences Laboratory
+ Pacific Northwest National Laboratory
+ Richland, WA 99352
+
+ Copyright (c) 1994-2015
+ Pacific Northwest National Laboratory
+ Battelle Memorial Institute
+
+ NWChem is an open-source computational chemistry package
+ distributed under the terms of the
+ Educational Community License (ECL) 2.0
+ A copy of the license is included with this distribution
+ in the LICENSE.TXT file
+
+ ACKNOWLEDGMENT
+ --------------
+
+ This software and its documentation were developed at the
+ EMSL at Pacific Northwest National Laboratory, a multiprogram
+ national laboratory, operated for the U.S. Department of Energy
+ by Battelle under Contract Number DE-AC05-76RL01830. Support
+ for this work was provided by the Department of Energy Office
+ of Biological and Environmental Research, Office of Basic
+ Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+ Job information
+ ---------------
+
+ hostname = lenovo700
+ program = nwchem
+ date = Mon Sep 12 16:24:30 2016
+
+ compiled = Mon_Feb_15_08:24:17_2016
+ source = /build/nwchem-MF0R1k/nwchem-6.6+r27746
+ nwchem branch = 6.6
+ nwchem revision = 27746
+ ga revision = 10594
+ input = input.nw
+ prefix = input.
+ data base = ./input.db
+ status = startup
+ nproc = 1
+ time left = -1s
+
+
+
+ Memory information
+ ------------------
+
+ heap = 13107196 doubles = 100.0 Mbytes
+ stack = 13107201 doubles = 100.0 Mbytes
+ global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
+ total = 52428797 doubles = 400.0 Mbytes
+ verify = yes
+ hardfail = no
+
+
+ Directory information
+ ---------------------
+
+ 0 permanent = .
+ 0 scratch = .
+
+
+
+
+ NWChem Input Module
+ -------------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+ ----------------------------------
+
+ Scaling coordinates for geometry "geometry" by 1.889725989
+ (inverse scale = 0.529177249)
+
+ C2V symmetry detected
+
+ ------
+ auto-z
+ ------
+
+
+ Geometry "geometry" -> ""
+ -------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 O 8.0000 0.00000000 0.00000000 -0.11817375
+ 2 H 1.0000 0.76924532 0.00000000 0.47269501
+ 3 H 1.0000 -0.76924532 0.00000000 0.47269501
+
+ Atomic Mass
+ -----------
+
+ O 15.994910
+ H 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 9.0728214087
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 0.0000000000
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 2
+
+ Symmetry unique atoms
+
+ 1 2
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value
+ ----------- -------- ----- ----- ----- ----- ----- ----------
+ 1 Stretch 1 2 0.96998
+ 2 Stretch 1 3 0.96998
+ 3 Bend 2 1 3 104.94320
+
+
+ XYZ format geometry
+ -------------------
+ 3
+ geometry
+ O 0.00000000 0.00000000 -0.11817375
+ H 0.76924532 0.00000000 0.47269501
+ H -0.76924532 0.00000000 0.47269501
+
+ ==============================================================================
+ internuclear distances
+ ------------------------------------------------------------------------------
+ center one | center two | atomic units | angstroms
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 1.83300 | 0.96998
+ 3 H | 1 O | 1.83300 | 0.96998
+ ------------------------------------------------------------------------------
+ number of included internuclear distances: 2
+ ==============================================================================
+
+
+
+ ==============================================================================
+ internuclear angles
+ ------------------------------------------------------------------------------
+ center 1 | center 2 | center 3 | degrees
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 3 H | 104.94
+ ------------------------------------------------------------------------------
+ number of included internuclear angles: 1
+ ==============================================================================
+
+
+
+ library name resolved from: .nwchemrc
+ library file name is: </home/lauri/nwchem-6.6/src/basis/libraries/>
+
+ Basis "ao basis" -> "" (cartesian)
+ -----
+ H (Hydrogen)
+ ------------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 3.38650000E+01 0.025494
+ 1 S 5.09479000E+00 0.190373
+ 1 S 1.15879000E+00 0.852161
+
+ 2 S 3.25840000E-01 1.000000
+
+ 3 S 1.02741000E-01 1.000000
+
+ O (Oxygen)
+ ----------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 8.58850000E+03 0.001895
+ 1 S 1.29723000E+03 0.014386
+ 1 S 2.99296000E+02 0.070732
+ 1 S 8.73771000E+01 0.240001
+ 1 S 2.56789000E+01 0.594797
+ 1 S 3.74004000E+00 0.280802
+
+ 2 S 4.21175000E+01 0.113889
+ 2 S 9.62837000E+00 0.920811
+ 2 S 2.85332000E+00 -0.003274
+
+ 3 P 4.21175000E+01 0.036511
+ 3 P 9.62837000E+00 0.237153
+ 3 P 2.85332000E+00 0.819702
+
+ 4 S 9.05661000E-01 1.000000
+
+ 5 P 9.05661000E-01 1.000000
+
+ 6 S 2.55611000E-01 1.000000
+
+ 7 P 2.55611000E-01 1.000000
+
+ 8 D 1.29200000E+00 1.000000
+
+
+
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+
+ NWChem DFT Module
+ -----------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 13
+ a2 1
+ b1 7
+ b2 4
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ HCTH407 Method XC Functional
+ HCTH407 Exchange Functional 1.000
+ HCTH407 Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Superposition of Atomic Density Guess
+ -------------------------------------
+
+ Sum of atomic energies: -75.77574266
+
+ Non-variational initial energy
+ ------------------------------
+
+ Total energy = -75.913869
+ 1-e energy = -121.577764
+ 2-e energy = 36.591074
+ HOMO = -0.469512
+ LUMO = 0.068941
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 a1 2 a1 3 b1 4 a1 5 b2
+ 6 a1 7 b1 8 b1 9 a1 10 b2
+ 11 a1 12 b1 13 a1 14 b1 15 a1
+
+ Time after variat. SCF: 0.1
+ Time prior to 1st pass: 0.1
+
+ Kinetic energy = 76.830992466928
+
+
+ #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
+
+
+ Integral file = ./input.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 2 Max. records in file = 185929
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ Grid_pts file = ./input.gridpts.0
+ Record size in doubles = 12289 No. of grid_pts per rec = 3070
+ Max. records in memory = 16 Max. recs in file = 991547
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 12.78 12777692
+ Stack Space remaining (MW): 13.11 13106924
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ d= 0,ls=0.0,diis 1 -76.3816084852 -8.55D+01 2.86D-02 4.87D-01 0.2
+
+ Kinetic energy = 74.627647133464
+
+ d= 0,ls=0.0,diis 2 -76.3581246258 2.35D-02 1.76D-02 7.26D-01 0.2
+
+ Kinetic energy = 76.589048687797
+
+ d= 0,ls=0.0,diis 3 -76.4195857583 -6.15D-02 2.89D-03 4.48D-02 0.2
+
+ Kinetic energy = 76.154590440134
+
+ d= 0,ls=0.0,diis 4 -76.4230343359 -3.45D-03 3.35D-04 3.17D-04 0.3
+
+ Kinetic energy = 76.156837498888
+
+ d= 0,ls=0.0,diis 5 -76.4230600877 -2.58D-05 3.24D-05 1.71D-06 0.3
+
+ Kinetic energy = 76.154950368115
+
+ d= 0,ls=0.0,diis 6 -76.4230602848 -1.97D-07 2.75D-06 3.43D-08 0.4
+
+
+ Total DFT energy = -76.423060284755
+ One electron energy = -123.015796244329
+ Coulomb energy = 46.868102837606
+ Exchange energy = -8.793159695168
+ Correlation energy = -0.555028591568
+ Nuclear repulsion energy = 9.072821408703
+
+ Numeric. integr. density = 10.000000941466
+
+ Total iterative time = 0.3s
+
+
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-1.872170D+01 Symmetry=a1
+ MO Center= 1.4D-18, -5.6D-20, -1.2D-01, r^2= 1.5D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.550785 1 O s 2 0.467236 1 O s
+
+ Vector 2 Occ=2.000000D+00 E=-9.267068D-01 Symmetry=a1
+ MO Center= 8.7D-17, -3.7D-18, 9.8D-02, r^2= 5.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.534356 1 O s 10 0.413763 1 O s
+ 2 -0.184096 1 O s
+
+ Vector 3 Occ=2.000000D+00 E=-4.799554D-01 Symmetry=b1
+ MO Center= -6.9D-18, -1.3D-17, 1.1D-01, r^2= 8.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.365776 1 O px 3 0.233353 1 O px
+ 11 0.222438 1 O px 21 0.176415 2 H s
+ 24 -0.176415 3 H s 20 0.161051 2 H s
+ 23 -0.161051 3 H s
+
+ Vector 4 Occ=2.000000D+00 E=-3.222627D-01 Symmetry=a1
+ MO Center= -7.6D-17, -3.6D-17, -2.2D-01, r^2= 6.9D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 9 0.369372 1 O pz 13 0.363662 1 O pz
+ 10 -0.335005 1 O s 5 0.257880 1 O pz
+ 6 -0.239340 1 O s
+
+ Vector 5 Occ=2.000000D+00 E=-2.426892D-01 Symmetry=b2
+ MO Center= -4.2D-17, -1.9D-21, -1.1D-01, r^2= 6.1D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 0.491135 1 O py 8 0.430399 1 O py
+ 4 0.301968 1 O py
+
+ Vector 6 Occ=0.000000D+00 E=-1.147648D-04 Symmetry=a1
+ MO Center= 0.0D+00, 2.7D-22, 6.2D-01, r^2= 3.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 0.899471 1 O s 22 -0.726803 2 H s
+ 25 -0.726803 3 H s 13 0.291895 1 O pz
+ 6 0.192345 1 O s 9 0.184792 1 O pz
+
+ Vector 7 Occ=0.000000D+00 E= 7.652322D-02 Symmetry=b1
+ MO Center= -4.4D-16, 0.0D+00, 5.7D-01, r^2= 3.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 22 1.294980 2 H s 25 -1.294980 3 H s
+ 11 -0.573038 1 O px 7 -0.248559 1 O px
+ 3 -0.176473 1 O px
+
+ Vector 8 Occ=0.000000D+00 E= 3.378895D-01 Symmetry=b1
+ MO Center= -1.3D-15, -4.9D-17, 1.3D-01, r^2= 2.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.304646 2 H s 24 -1.304646 3 H s
+ 22 -1.062118 2 H s 25 1.062118 3 H s
+ 11 -0.824050 1 O px 7 -0.198646 1 O px
+
+ Vector 9 Occ=0.000000D+00 E= 3.734214D-01 Symmetry=a1
+ MO Center= 1.9D-15, -3.5D-17, 5.3D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.521551 2 H s 24 1.521551 3 H s
+ 10 -0.851408 1 O s 13 -0.755348 1 O pz
+ 22 -0.732023 2 H s 25 -0.732023 3 H s
+ 9 -0.217352 1 O pz 6 -0.157330 1 O s
+
+ Vector 10 Occ=0.000000D+00 E= 7.233773D-01 Symmetry=b2
+ MO Center= -2.2D-18, 2.3D-21, -1.2D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 1.124224 1 O py 8 -0.805125 1 O py
+ 4 -0.270087 1 O py
+
+ Vector 11 Occ=0.000000D+00 E= 7.372561D-01 Symmetry=a1
+ MO Center= 3.0D-16, -1.6D-18, -4.4D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 1.416665 1 O pz 9 -0.780454 1 O pz
+ 21 -0.415871 2 H s 24 -0.415871 3 H s
+ 10 0.291207 1 O s 5 -0.243866 1 O pz
+ 6 0.204483 1 O s
+
+ Vector 12 Occ=0.000000D+00 E= 8.490107D-01 Symmetry=b1
+ MO Center= -7.5D-16, -1.5D-31, -1.5D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 11 1.781611 1 O px 7 -0.835601 1 O px
+ 22 -0.750410 2 H s 25 0.750410 3 H s
+ 21 -0.312395 2 H s 24 0.312395 3 H s
+ 3 -0.252761 1 O px
+
+ Vector 13 Occ=0.000000D+00 E= 1.013062D+00 Symmetry=a1
+ MO Center= 7.8D-16, -7.7D-22, 2.1D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 3.094498 1 O s 6 -1.435280 1 O s
+ 13 0.870844 1 O pz 21 -0.738107 2 H s
+ 24 -0.738107 3 H s 22 -0.359884 2 H s
+ 25 -0.359884 3 H s 14 -0.254829 1 O dxx
+ 19 -0.215624 1 O dzz 17 -0.179013 1 O dyy
+
+ Vector 14 Occ=0.000000D+00 E= 1.940143D+00 Symmetry=b1
+ MO Center= -2.8D-15, 1.2D-16, 3.9D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.658714 2 H s 24 -1.658714 3 H s
+ 20 -0.915598 2 H s 23 0.915598 3 H s
+ 22 -0.810460 2 H s 25 0.810460 3 H s
+ 16 -0.691029 1 O dxz 11 -0.418082 1 O px
+
+ Vector 15 Occ=0.000000D+00 E= 1.979058D+00 Symmetry=a1
+ MO Center= 3.8D-15, -6.7D-17, 4.7D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.695202 2 H s 24 1.695202 3 H s
+ 20 -0.984515 2 H s 23 -0.984515 3 H s
+ 10 -0.611155 1 O s 22 -0.527708 2 H s
+ 25 -0.527708 3 H s 13 -0.478607 1 O pz
+ 14 -0.322781 1 O dxx 17 0.195058 1 O dyy
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.09835407
+
+ moments of inertia (a.u.)
+ ------------------
+ 2.231770005306 0.000000000000 0.000000000000
+ 0.000000000000 6.491112075258 0.000000000000
+ 0.000000000000 0.000000000000 4.259342069952
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
+
+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 0 1 0.878582 0.439291 0.439291 0.000000
+
+ 2 2 0 0 -3.140841 -3.683556 -3.683556 4.226271
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
+ 2 0 2 0 -5.424803 -2.712401 -2.712401 0.000000
+ 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 0 2 -4.535611 -3.265206 -3.265206 1.994802
+
+
+ Parallel integral file used 1 records with 0 large values
+
+
+ Task times cpu: 0.3s wall: 0.3s
+ Summary of allocated global arrays
+-----------------------------------
+ No active global arrays
+
+
+
+ GA Statistics for process 0
+ ------------------------------
+
+ create destroy get put acc scatter gather read&inc
+calls: 188 188 4674 1388 1799 0 0 413
+number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
+bytes total: 2.95e+06 9.53e+05 1.51e+06 0.00e+00 0.00e+00 3.30e+03
+bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 195000 bytes
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+ allocation statistics:
+ heap stack
+ ---- -----
+ current number of blocks 0 0
+ maximum number of blocks 24 55
+ current total bytes 0 0
+ maximum total bytes 2636040 22510888
+ maximum total K-bytes 2637 22511
+ maximum total M-bytes 3 23
+
+
+ NWChem Input Module
+ -------------------
+
+
+
+
+
+ CITATION
+ --------
+ Please cite the following reference when publishing
+ results obtained with NWChem:
+
+ M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
+ T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
+ E. Apra, T.L. Windus, W.A. de Jong
+ "NWChem: a comprehensive and scalable open-source
+ solution for large scale molecular simulations"
+ Comput. Phys. Commun. 181, 1477 (2010)
+ doi:10.1016/j.cpc.2010.04.018
+
+ AUTHORS
+ -------
+ E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+ T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
+ J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
+ S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
+ V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
+ A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
+ J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
+ J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
+ V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
+ L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
+ L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
+ K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
+ J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
+ M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
+ J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+ R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+ K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+ A. T. Wong, Z. Zhang.
+
+ Total times cpu: 0.3s wall: 0.3s
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/olyp/input.b b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/olyp/input.b
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diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/olyp/input.movecs b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/olyp/input.movecs
new file mode 100644
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diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/olyp/input.nw b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/olyp/input.nw
new file mode 100644
index 0000000..fd294f1
--- /dev/null
+++ b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/olyp/input.nw
@@ -0,0 +1,18 @@
+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 optx lyp
+ decomp
+end
+task dft energy
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/olyp/input.p b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/olyp/input.p
new file mode 100644
index 0000000000000000000000000000000000000000..9c6e6abd7b8b531a0fc326b81f1070c6db3308df
GIT binary patch
literal 96
zcmd;JU|`^6fB+EN1HxorVEAAUXM!0UY`_#l!=8WtLEt@9eg{;10-T1)gUkW|dBGIh
literal 0
HcmV?d00001
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/olyp/input.zmat b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/olyp/input.zmat
new file mode 100644
index 0000000000000000000000000000000000000000..328dcace281d00a0511de31321f367da587369b4
GIT binary patch
literal 48
ocmd;JU|?WofB+C%f`Ne{;*`S~F|POaFnZPTl_9Y<Q4SzE0Jzx--2eap
literal 0
HcmV?d00001
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/olyp/output.out b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/olyp/output.out
new file mode 100644
index 0000000..cc177db
--- /dev/null
+++ b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/olyp/output.out
@@ -0,0 +1,682 @@
+ argument 1 = input.nw
+
+
+
+============================== echo of input deck ==============================
+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 optx lyp
+ decomp
+end
+task dft energy
+================================================================================
+
+
+
+
+
+
+ Northwest Computational Chemistry Package (NWChem) 6.6
+ ------------------------------------------------------
+
+
+ Environmental Molecular Sciences Laboratory
+ Pacific Northwest National Laboratory
+ Richland, WA 99352
+
+ Copyright (c) 1994-2015
+ Pacific Northwest National Laboratory
+ Battelle Memorial Institute
+
+ NWChem is an open-source computational chemistry package
+ distributed under the terms of the
+ Educational Community License (ECL) 2.0
+ A copy of the license is included with this distribution
+ in the LICENSE.TXT file
+
+ ACKNOWLEDGMENT
+ --------------
+
+ This software and its documentation were developed at the
+ EMSL at Pacific Northwest National Laboratory, a multiprogram
+ national laboratory, operated for the U.S. Department of Energy
+ by Battelle under Contract Number DE-AC05-76RL01830. Support
+ for this work was provided by the Department of Energy Office
+ of Biological and Environmental Research, Office of Basic
+ Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+ Job information
+ ---------------
+
+ hostname = lenovo700
+ program = nwchem
+ date = Mon Sep 12 13:36:29 2016
+
+ compiled = Mon_Feb_15_08:24:17_2016
+ source = /build/nwchem-MF0R1k/nwchem-6.6+r27746
+ nwchem branch = 6.6
+ nwchem revision = 27746
+ ga revision = 10594
+ input = input.nw
+ prefix = input.
+ data base = ./input.db
+ status = startup
+ nproc = 1
+ time left = -1s
+
+
+
+ Memory information
+ ------------------
+
+ heap = 13107196 doubles = 100.0 Mbytes
+ stack = 13107201 doubles = 100.0 Mbytes
+ global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
+ total = 52428797 doubles = 400.0 Mbytes
+ verify = yes
+ hardfail = no
+
+
+ Directory information
+ ---------------------
+
+ 0 permanent = .
+ 0 scratch = .
+
+
+
+
+ NWChem Input Module
+ -------------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+ ----------------------------------
+
+ Scaling coordinates for geometry "geometry" by 1.889725989
+ (inverse scale = 0.529177249)
+
+ C2V symmetry detected
+
+ ------
+ auto-z
+ ------
+
+
+ Geometry "geometry" -> ""
+ -------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 O 8.0000 0.00000000 0.00000000 -0.11817375
+ 2 H 1.0000 0.76924532 0.00000000 0.47269501
+ 3 H 1.0000 -0.76924532 0.00000000 0.47269501
+
+ Atomic Mass
+ -----------
+
+ O 15.994910
+ H 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 9.0728214087
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 0.0000000000
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 2
+
+ Symmetry unique atoms
+
+ 1 2
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value
+ ----------- -------- ----- ----- ----- ----- ----- ----------
+ 1 Stretch 1 2 0.96998
+ 2 Stretch 1 3 0.96998
+ 3 Bend 2 1 3 104.94320
+
+
+ XYZ format geometry
+ -------------------
+ 3
+ geometry
+ O 0.00000000 0.00000000 -0.11817375
+ H 0.76924532 0.00000000 0.47269501
+ H -0.76924532 0.00000000 0.47269501
+
+ ==============================================================================
+ internuclear distances
+ ------------------------------------------------------------------------------
+ center one | center two | atomic units | angstroms
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 1.83300 | 0.96998
+ 3 H | 1 O | 1.83300 | 0.96998
+ ------------------------------------------------------------------------------
+ number of included internuclear distances: 2
+ ==============================================================================
+
+
+
+ ==============================================================================
+ internuclear angles
+ ------------------------------------------------------------------------------
+ center 1 | center 2 | center 3 | degrees
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 3 H | 104.94
+ ------------------------------------------------------------------------------
+ number of included internuclear angles: 1
+ ==============================================================================
+
+
+
+ library name resolved from: .nwchemrc
+ library file name is: </home/lauri/nwchem-6.6/src/basis/libraries/>
+
+ Basis "ao basis" -> "" (cartesian)
+ -----
+ H (Hydrogen)
+ ------------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 3.38650000E+01 0.025494
+ 1 S 5.09479000E+00 0.190373
+ 1 S 1.15879000E+00 0.852161
+
+ 2 S 3.25840000E-01 1.000000
+
+ 3 S 1.02741000E-01 1.000000
+
+ O (Oxygen)
+ ----------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 8.58850000E+03 0.001895
+ 1 S 1.29723000E+03 0.014386
+ 1 S 2.99296000E+02 0.070732
+ 1 S 8.73771000E+01 0.240001
+ 1 S 2.56789000E+01 0.594797
+ 1 S 3.74004000E+00 0.280802
+
+ 2 S 4.21175000E+01 0.113889
+ 2 S 9.62837000E+00 0.920811
+ 2 S 2.85332000E+00 -0.003274
+
+ 3 P 4.21175000E+01 0.036511
+ 3 P 9.62837000E+00 0.237153
+ 3 P 2.85332000E+00 0.819702
+
+ 4 S 9.05661000E-01 1.000000
+
+ 5 P 9.05661000E-01 1.000000
+
+ 6 S 2.55611000E-01 1.000000
+
+ 7 P 2.55611000E-01 1.000000
+
+ 8 D 1.29200000E+00 1.000000
+
+
+
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+
+ NWChem DFT Module
+ -----------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 13
+ a2 1
+ b1 7
+ b2 4
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ Slater Exchange Functional 1.052 local
+ OPTX Exchange Functional 1.432 non-local
+ Lee-Yang-Parr Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Superposition of Atomic Density Guess
+ -------------------------------------
+
+ Sum of atomic energies: -75.77574266
+
+ Non-variational initial energy
+ ------------------------------
+
+ Total energy = -75.913869
+ 1-e energy = -121.577764
+ 2-e energy = 36.591074
+ HOMO = -0.469512
+ LUMO = 0.068941
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 a1 2 a1 3 b1 4 a1 5 b2
+ 6 a1 7 b1 8 b1 9 a1 10 b2
+ 11 a1 12 b1 13 a1 14 b1 15 a1
+
+ Time after variat. SCF: 0.1
+ Time prior to 1st pass: 0.1
+
+ Kinetic energy = 76.830992466928
+
+
+ #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
+
+
+ Integral file = ./input.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 2 Max. records in file = 185933
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ Grid_pts file = ./input.gridpts.0
+ Record size in doubles = 12289 No. of grid_pts per rec = 3070
+ Max. records in memory = 16 Max. recs in file = 991567
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 12.78 12777692
+ Stack Space remaining (MW): 13.11 13106924
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ d= 0,ls=0.0,diis 1 -76.3645778377 -8.54D+01 3.03D-02 5.38D-01 0.1
+
+ Kinetic energy = 74.672096401805
+
+ d= 0,ls=0.0,diis 2 -76.3337452997 3.08D-02 1.94D-02 8.19D-01 0.2
+
+ Kinetic energy = 76.744906727545
+
+ d= 0,ls=0.0,diis 3 -76.4040715024 -7.03D-02 3.10D-03 5.03D-02 0.2
+
+ Kinetic energy = 76.286159372120
+
+ d= 0,ls=0.0,diis 4 -76.4079376268 -3.87D-03 3.67D-04 3.79D-04 0.2
+
+ Kinetic energy = 76.288552131264
+
+ d= 0,ls=0.0,diis 5 -76.4079686990 -3.11D-05 4.20D-05 3.98D-06 0.2
+
+ Kinetic energy = 76.285427491937
+
+ d= 0,ls=0.0,diis 6 -76.4079691204 -4.21D-07 2.69D-06 2.59D-08 0.3
+
+
+ Total DFT energy = -76.407969120359
+ One electron energy = -122.964384274019
+ Coulomb energy = 46.815767457758
+ Exchange energy = -8.992167365055
+ Correlation energy = -0.340006347747
+ Nuclear repulsion energy = 9.072821408703
+
+ Numeric. integr. density = 10.000000941137
+
+ Total iterative time = 0.2s
+
+
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-1.873957D+01 Symmetry=a1
+ MO Center= -4.0D-17, -6.3D-20, -1.2D-01, r^2= 1.5D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.553031 1 O s 2 0.465474 1 O s
+
+ Vector 2 Occ=2.000000D+00 E=-9.165219D-01 Symmetry=a1
+ MO Center= -1.4D-16, 1.1D-18, 9.7D-02, r^2= 5.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.534885 1 O s 10 0.414849 1 O s
+ 2 -0.183556 1 O s
+
+ Vector 3 Occ=2.000000D+00 E=-4.682750D-01 Symmetry=b1
+ MO Center= 2.0D-16, -2.4D-19, 1.1D-01, r^2= 8.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.365328 1 O px 3 0.231994 1 O px
+ 11 0.221329 1 O px 21 0.173895 2 H s
+ 24 -0.173895 3 H s 20 0.162209 2 H s
+ 23 -0.162209 3 H s
+
+ Vector 4 Occ=2.000000D+00 E=-3.108975D-01 Symmetry=a1
+ MO Center= 4.2D-17, -1.6D-17, -2.1D-01, r^2= 7.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 9 0.368956 1 O pz 13 0.364040 1 O pz
+ 10 -0.337237 1 O s 5 0.256395 1 O pz
+ 6 -0.238798 1 O s
+
+ Vector 5 Occ=2.000000D+00 E=-2.309978D-01 Symmetry=b2
+ MO Center= -5.1D-18, 3.2D-22, -1.1D-01, r^2= 6.1D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 0.491913 1 O py 8 0.430601 1 O py
+ 4 0.300726 1 O py
+
+ Vector 6 Occ=0.000000D+00 E=-3.314641D-03 Symmetry=a1
+ MO Center= -4.4D-16, -7.2D-18, 6.3D-01, r^2= 3.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 0.888853 1 O s 22 -0.757460 2 H s
+ 25 -0.757460 3 H s 13 0.273955 1 O pz
+ 6 0.177496 1 O s 9 0.175745 1 O pz
+
+ Vector 7 Occ=0.000000D+00 E= 6.902732D-02 Symmetry=b1
+ MO Center= 8.9D-16, -1.1D-17, 5.8D-01, r^2= 3.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 22 1.366874 2 H s 25 -1.366874 3 H s
+ 11 -0.549004 1 O px 7 -0.226760 1 O px
+ 3 -0.167883 1 O px
+
+ Vector 8 Occ=0.000000D+00 E= 3.383245D-01 Symmetry=b1
+ MO Center= -7.8D-16, -3.1D-32, 1.4D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.312508 2 H s 24 -1.312508 3 H s
+ 22 -1.000323 2 H s 25 1.000323 3 H s
+ 11 -0.833161 1 O px 7 -0.223617 1 O px
+
+ Vector 9 Occ=0.000000D+00 E= 3.735257D-01 Symmetry=a1
+ MO Center= 2.8D-16, -2.3D-17, 5.2D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.523288 2 H s 24 1.523288 3 H s
+ 10 -0.852301 1 O s 13 -0.756330 1 O pz
+ 22 -0.711314 2 H s 25 -0.711314 3 H s
+ 9 -0.226441 1 O pz 6 -0.177560 1 O s
+
+ Vector 10 Occ=0.000000D+00 E= 7.368282D-01 Symmetry=b2
+ MO Center= 2.0D-18, 1.4D-21, -1.2D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 1.123896 1 O py 8 -0.806079 1 O py
+ 4 -0.269959 1 O py
+
+ Vector 11 Occ=0.000000D+00 E= 7.503042D-01 Symmetry=a1
+ MO Center= 4.9D-16, -3.3D-18, -4.4D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 1.417724 1 O pz 9 -0.781833 1 O pz
+ 21 -0.417163 2 H s 24 -0.417163 3 H s
+ 10 0.295131 1 O s 5 -0.243807 1 O pz
+ 6 0.201446 1 O s
+
+ Vector 12 Occ=0.000000D+00 E= 8.579778D-01 Symmetry=b1
+ MO Center= -1.9D-15, -2.9D-18, -1.7D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 11 1.783725 1 O px 7 -0.837122 1 O px
+ 22 -0.723221 2 H s 25 0.723221 3 H s
+ 21 -0.321460 2 H s 24 0.321460 3 H s
+ 3 -0.252196 1 O px
+
+ Vector 13 Occ=0.000000D+00 E= 1.021185D+00 Symmetry=a1
+ MO Center= 1.6D-15, -3.1D-18, 2.0D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 3.093385 1 O s 6 -1.435876 1 O s
+ 13 0.871985 1 O pz 21 -0.745248 2 H s
+ 24 -0.745248 3 H s 22 -0.349204 2 H s
+ 25 -0.349204 3 H s 14 -0.255545 1 O dxx
+ 19 -0.215180 1 O dzz 17 -0.177604 1 O dyy
+
+ Vector 14 Occ=0.000000D+00 E= 1.946369D+00 Symmetry=b1
+ MO Center= -1.8D-14, -4.2D-17, 4.0D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.656994 2 H s 24 -1.656994 3 H s
+ 20 -0.917368 2 H s 23 0.917368 3 H s
+ 22 -0.796739 2 H s 25 0.796739 3 H s
+ 16 -0.687026 1 O dxz 11 -0.424570 1 O px
+
+ Vector 15 Occ=0.000000D+00 E= 1.984377D+00 Symmetry=a1
+ MO Center= 1.9D-14, 6.7D-23, 4.7D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.694263 2 H s 24 1.694263 3 H s
+ 20 -0.985685 2 H s 23 -0.985685 3 H s
+ 10 -0.624267 1 O s 22 -0.520304 2 H s
+ 25 -0.520304 3 H s 13 -0.481340 1 O pz
+ 14 -0.320128 1 O dxx 17 0.193741 1 O dyy
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.09835407
+
+ moments of inertia (a.u.)
+ ------------------
+ 2.231770005306 0.000000000000 0.000000000000
+ 0.000000000000 6.491112075258 0.000000000000
+ 0.000000000000 0.000000000000 4.259342069952
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
+
+ 1 1 0 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 0 1 0.865700 0.432850 0.432850 0.000000
+
+ 2 2 0 0 -3.185061 -3.705666 -3.705666 4.226271
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
+ 2 0 2 0 -5.443517 -2.721759 -2.721759 0.000000
+ 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 0 2 -4.561044 -3.277923 -3.277923 1.994802
+
+
+ Parallel integral file used 1 records with 0 large values
+
+
+ Task times cpu: 0.2s wall: 0.3s
+ Summary of allocated global arrays
+-----------------------------------
+ No active global arrays
+
+
+
+ GA Statistics for process 0
+ ------------------------------
+
+ create destroy get put acc scatter gather read&inc
+calls: 188 188 4681 1393 1906 0 0 413
+number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
+bytes total: 2.95e+06 9.54e+05 1.55e+06 0.00e+00 0.00e+00 3.30e+03
+bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 195000 bytes
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+ allocation statistics:
+ heap stack
+ ---- -----
+ current number of blocks 0 0
+ maximum number of blocks 24 55
+ current total bytes 0 0
+ maximum total bytes 2636040 22510888
+ maximum total K-bytes 2637 22511
+ maximum total M-bytes 3 23
+
+
+ NWChem Input Module
+ -------------------
+
+
+
+
+
+ CITATION
+ --------
+ Please cite the following reference when publishing
+ results obtained with NWChem:
+
+ M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
+ T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
+ E. Apra, T.L. Windus, W.A. de Jong
+ "NWChem: a comprehensive and scalable open-source
+ solution for large scale molecular simulations"
+ Comput. Phys. Commun. 181, 1477 (2010)
+ doi:10.1016/j.cpc.2010.04.018
+
+ AUTHORS
+ -------
+ E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+ T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
+ J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
+ S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
+ V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
+ A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
+ J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
+ J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
+ V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
+ L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
+ L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
+ K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
+ J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
+ M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
+ J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+ R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+ K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+ A. T. Wong, Z. Zhang.
+
+ Total times cpu: 0.3s wall: 0.3s
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pbe/input.b b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pbe/input.b
new file mode 100644
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diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pbe/input.b^-1 b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pbe/input.b^-1
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diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pw91/input.gridpts.0 b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pw91/input.gridpts.0
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diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pw91/input.movecs b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pw91/input.movecs
new file mode 100644
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z{p|jzE!8ro4qdh9`O<m7-E7wWiBR!4sJInW9F*2TIFKp8Qt8438?lFMdfm-iY?!Ai
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zdc_C*HtwhDJO9OO-{ZmDvo5yn<^DrL<re4WzO+$3<WzT(v11R*x`&mkjZWLNTQgQB
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zUi<o#w+c(+{zlaRm#cjr_gC}0P?-6sZx6#3_M47^V!O+qU)wjybGm(1@7`>)+t>E9
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literal 0
HcmV?d00001
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pw91/input.nw b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pw91/input.nw
new file mode 100644
index 0000000..9a0e0a6
--- /dev/null
+++ b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pw91/input.nw
@@ -0,0 +1,18 @@
+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 xperdew91 perdew91
+ decomp
+end
+task dft energy
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pw91/input.p b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pw91/input.p
new file mode 100644
index 0000000000000000000000000000000000000000..9c6e6abd7b8b531a0fc326b81f1070c6db3308df
GIT binary patch
literal 96
zcmd;JU|`^6fB+EN1HxorVEAAUXM!0UY`_#l!=8WtLEt@9eg{;10-T1)gUkW|dBGIh
literal 0
HcmV?d00001
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pw91/input.zmat b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pw91/input.zmat
new file mode 100644
index 0000000000000000000000000000000000000000..328dcace281d00a0511de31321f367da587369b4
GIT binary patch
literal 48
ocmd;JU|?WofB+C%f`Ne{;*`S~F|POaFnZPTl_9Y<Q4SzE0Jzx--2eap
literal 0
HcmV?d00001
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pw91/output.out b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pw91/output.out
new file mode 100644
index 0000000..15ff265
--- /dev/null
+++ b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/functionals/pw91/output.out
@@ -0,0 +1,684 @@
+ argument 1 = input.nw
+
+
+
+============================== echo of input deck ==============================
+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 xperdew91 perdew91
+ decomp
+end
+task dft energy
+================================================================================
+
+
+
+
+
+
+ Northwest Computational Chemistry Package (NWChem) 6.6
+ ------------------------------------------------------
+
+
+ Environmental Molecular Sciences Laboratory
+ Pacific Northwest National Laboratory
+ Richland, WA 99352
+
+ Copyright (c) 1994-2015
+ Pacific Northwest National Laboratory
+ Battelle Memorial Institute
+
+ NWChem is an open-source computational chemistry package
+ distributed under the terms of the
+ Educational Community License (ECL) 2.0
+ A copy of the license is included with this distribution
+ in the LICENSE.TXT file
+
+ ACKNOWLEDGMENT
+ --------------
+
+ This software and its documentation were developed at the
+ EMSL at Pacific Northwest National Laboratory, a multiprogram
+ national laboratory, operated for the U.S. Department of Energy
+ by Battelle under Contract Number DE-AC05-76RL01830. Support
+ for this work was provided by the Department of Energy Office
+ of Biological and Environmental Research, Office of Basic
+ Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+ Job information
+ ---------------
+
+ hostname = lenovo700
+ program = nwchem
+ date = Mon Sep 12 13:24:42 2016
+
+ compiled = Mon_Feb_15_08:24:17_2016
+ source = /build/nwchem-MF0R1k/nwchem-6.6+r27746
+ nwchem branch = 6.6
+ nwchem revision = 27746
+ ga revision = 10594
+ input = input.nw
+ prefix = input.
+ data base = ./input.db
+ status = startup
+ nproc = 1
+ time left = -1s
+
+
+
+ Memory information
+ ------------------
+
+ heap = 13107196 doubles = 100.0 Mbytes
+ stack = 13107201 doubles = 100.0 Mbytes
+ global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
+ total = 52428797 doubles = 400.0 Mbytes
+ verify = yes
+ hardfail = no
+
+
+ Directory information
+ ---------------------
+
+ 0 permanent = .
+ 0 scratch = .
+
+
+
+
+ NWChem Input Module
+ -------------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+ ----------------------------------
+
+ Scaling coordinates for geometry "geometry" by 1.889725989
+ (inverse scale = 0.529177249)
+
+ C2V symmetry detected
+
+ ------
+ auto-z
+ ------
+
+
+ Geometry "geometry" -> ""
+ -------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 O 8.0000 0.00000000 0.00000000 -0.11817375
+ 2 H 1.0000 0.76924532 0.00000000 0.47269501
+ 3 H 1.0000 -0.76924532 0.00000000 0.47269501
+
+ Atomic Mass
+ -----------
+
+ O 15.994910
+ H 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 9.0728214087
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 0.0000000000
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 2
+
+ Symmetry unique atoms
+
+ 1 2
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value
+ ----------- -------- ----- ----- ----- ----- ----- ----------
+ 1 Stretch 1 2 0.96998
+ 2 Stretch 1 3 0.96998
+ 3 Bend 2 1 3 104.94320
+
+
+ XYZ format geometry
+ -------------------
+ 3
+ geometry
+ O 0.00000000 0.00000000 -0.11817375
+ H 0.76924532 0.00000000 0.47269501
+ H -0.76924532 0.00000000 0.47269501
+
+ ==============================================================================
+ internuclear distances
+ ------------------------------------------------------------------------------
+ center one | center two | atomic units | angstroms
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 1.83300 | 0.96998
+ 3 H | 1 O | 1.83300 | 0.96998
+ ------------------------------------------------------------------------------
+ number of included internuclear distances: 2
+ ==============================================================================
+
+
+
+ ==============================================================================
+ internuclear angles
+ ------------------------------------------------------------------------------
+ center 1 | center 2 | center 3 | degrees
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 3 H | 104.94
+ ------------------------------------------------------------------------------
+ number of included internuclear angles: 1
+ ==============================================================================
+
+
+
+ library name resolved from: .nwchemrc
+ library file name is: </home/lauri/nwchem-6.6/src/basis/libraries/>
+
+ Basis "ao basis" -> "" (cartesian)
+ -----
+ H (Hydrogen)
+ ------------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 3.38650000E+01 0.025494
+ 1 S 5.09479000E+00 0.190373
+ 1 S 1.15879000E+00 0.852161
+
+ 2 S 3.25840000E-01 1.000000
+
+ 3 S 1.02741000E-01 1.000000
+
+ O (Oxygen)
+ ----------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 8.58850000E+03 0.001895
+ 1 S 1.29723000E+03 0.014386
+ 1 S 2.99296000E+02 0.070732
+ 1 S 8.73771000E+01 0.240001
+ 1 S 2.56789000E+01 0.594797
+ 1 S 3.74004000E+00 0.280802
+
+ 2 S 4.21175000E+01 0.113889
+ 2 S 9.62837000E+00 0.920811
+ 2 S 2.85332000E+00 -0.003274
+
+ 3 P 4.21175000E+01 0.036511
+ 3 P 9.62837000E+00 0.237153
+ 3 P 2.85332000E+00 0.819702
+
+ 4 S 9.05661000E-01 1.000000
+
+ 5 P 9.05661000E-01 1.000000
+
+ 6 S 2.55611000E-01 1.000000
+
+ 7 P 2.55611000E-01 1.000000
+
+ 8 D 1.29200000E+00 1.000000
+
+
+
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ perdew91 is a nonlocal functional; adding pw91lda local functional.
+
+ NWChem DFT Module
+ -----------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 13
+ a2 1
+ b1 7
+ b2 4
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ Perdew 1991 Exchange Functional 1.000
+ Perdew 1991 Correlation Functional 1.000 non-local
+ Perdew 1991 LDA Correlation Functional 1.000 local
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Superposition of Atomic Density Guess
+ -------------------------------------
+
+ Sum of atomic energies: -75.77574266
+
+ Non-variational initial energy
+ ------------------------------
+
+ Total energy = -75.913869
+ 1-e energy = -121.577764
+ 2-e energy = 36.591074
+ HOMO = -0.469512
+ LUMO = 0.068941
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 a1 2 a1 3 b1 4 a1 5 b2
+ 6 a1 7 b1 8 b1 9 a1 10 b2
+ 11 a1 12 b1 13 a1 14 b1 15 a1
+
+ Time after variat. SCF: 0.1
+ Time prior to 1st pass: 0.1
+
+ Kinetic energy = 76.830992466928
+
+
+ #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
+
+
+ Integral file = ./input.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 2 Max. records in file = 185935
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ Grid_pts file = ./input.gridpts.0
+ Record size in doubles = 12289 No. of grid_pts per rec = 3070
+ Max. records in memory = 16 Max. recs in file = 991577
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 12.78 12777692
+ Stack Space remaining (MW): 13.11 13106924
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ d= 0,ls=0.0,diis 1 -76.3602030813 -8.54D+01 3.05D-02 6.13D-01 0.1
+
+ Kinetic energy = 74.566423278678
+
+ d= 0,ls=0.0,diis 2 -76.3272457401 3.30D-02 1.97D-02 8.84D-01 0.2
+
+ Kinetic energy = 76.796043337766
+
+ d= 0,ls=0.0,diis 3 -76.3998556468 -7.26D-02 3.48D-03 7.50D-02 0.2
+
+ Kinetic energy = 76.247988223784
+
+ d= 0,ls=0.0,diis 4 -76.4054209589 -5.57D-03 4.22D-04 4.92D-04 0.2
+
+ Kinetic energy = 76.246644081677
+
+ d= 0,ls=0.0,diis 5 -76.4054627743 -4.18D-05 5.57D-05 7.89D-06 0.3
+
+ Kinetic energy = 76.241755278984
+
+ d= 0,ls=0.0,diis 6 -76.4054635690 -7.95D-07 3.49D-06 6.19D-08 0.3
+
+
+ Total DFT energy = -76.405463569033
+ One electron energy = -122.943638560177
+ Coulomb energy = 46.785084586640
+ Exchange energy = -8.969957616239
+ Correlation energy = -0.349773387960
+ Nuclear repulsion energy = 9.072821408703
+
+ Numeric. integr. density = 10.000000967027
+
+ Total iterative time = 0.2s
+
+
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-1.874103D+01 Symmetry=a1
+ MO Center= -8.6D-18, -1.2D-19, -1.2D-01, r^2= 1.5D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.552354 1 O s 2 0.464911 1 O s
+
+ Vector 2 Occ=2.000000D+00 E=-9.149887D-01 Symmetry=a1
+ MO Center= -5.3D-17, 4.4D-18, 1.0D-01, r^2= 5.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.532680 1 O s 10 0.419331 1 O s
+ 2 -0.183193 1 O s
+
+ Vector 3 Occ=2.000000D+00 E=-4.730857D-01 Symmetry=b1
+ MO Center= -4.9D-17, -1.4D-18, 1.1D-01, r^2= 8.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.358777 1 O px 3 0.236882 1 O px
+ 11 0.228891 1 O px 21 0.176338 2 H s
+ 24 -0.176338 3 H s 20 0.159320 2 H s
+ 23 -0.159320 3 H s
+
+ Vector 4 Occ=2.000000D+00 E=-3.153206D-01 Symmetry=a1
+ MO Center= -7.5D-17, 2.3D-17, -2.2D-01, r^2= 6.9D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.371781 1 O pz 9 0.361191 1 O pz
+ 10 -0.338561 1 O s 5 0.260985 1 O pz
+ 6 -0.238448 1 O s
+
+ Vector 5 Occ=2.000000D+00 E=-2.376829D-01 Symmetry=b2
+ MO Center= 5.9D-17, 7.9D-22, -1.1D-01, r^2= 6.2D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 0.498708 1 O py 8 0.421231 1 O py
+ 4 0.305337 1 O py
+
+ Vector 6 Occ=0.000000D+00 E= 1.421579D-03 Symmetry=a1
+ MO Center= -6.8D-15, 6.7D-17, 6.2D-01, r^2= 3.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 0.887223 1 O s 22 -0.731456 2 H s
+ 25 -0.731456 3 H s 13 0.283537 1 O pz
+ 6 0.197001 1 O s 9 0.182850 1 O pz
+
+ Vector 7 Occ=0.000000D+00 E= 7.760433D-02 Symmetry=b1
+ MO Center= 7.3D-15, -2.5D-18, 5.7D-01, r^2= 3.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 22 1.308998 2 H s 25 -1.308998 3 H s
+ 11 -0.568640 1 O px 7 -0.242715 1 O px
+ 3 -0.178252 1 O px
+
+ Vector 8 Occ=0.000000D+00 E= 3.371820D-01 Symmetry=b1
+ MO Center= 5.6D-16, -1.2D-32, 1.3D-01, r^2= 2.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.314630 2 H s 24 -1.314630 3 H s
+ 22 -1.051899 2 H s 25 1.051899 3 H s
+ 11 -0.832492 1 O px 7 -0.198892 1 O px
+
+ Vector 9 Occ=0.000000D+00 E= 3.725123D-01 Symmetry=a1
+ MO Center= 9.0D-17, -4.2D-22, 5.3D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.531390 2 H s 24 1.531390 3 H s
+ 10 -0.862751 1 O s 13 -0.761711 1 O pz
+ 22 -0.729028 2 H s 25 -0.729028 3 H s
+ 9 -0.215068 1 O pz 6 -0.159675 1 O s
+
+ Vector 10 Occ=0.000000D+00 E= 7.180303D-01 Symmetry=b2
+ MO Center= 3.3D-17, -2.4D-21, -1.2D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 1.120397 1 O py 8 -0.803687 1 O py
+ 4 -0.274784 1 O py
+
+ Vector 11 Occ=0.000000D+00 E= 7.326533D-01 Symmetry=a1
+ MO Center= 1.5D-16, 7.8D-18, -4.4D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 1.416403 1 O pz 9 -0.779210 1 O pz
+ 21 -0.417116 2 H s 24 -0.417116 3 H s
+ 10 0.305340 1 O s 5 -0.248422 1 O pz
+ 6 0.199737 1 O s
+
+ Vector 12 Occ=0.000000D+00 E= 8.416297D-01 Symmetry=b1
+ MO Center= -4.4D-16, -8.8D-19, -1.5D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 11 1.776809 1 O px 7 -0.833003 1 O px
+ 22 -0.751914 2 H s 25 0.751914 3 H s
+ 21 -0.304314 2 H s 24 0.304314 3 H s
+ 3 -0.256270 1 O px
+
+ Vector 13 Occ=0.000000D+00 E= 1.010480D+00 Symmetry=a1
+ MO Center= 1.3D-16, 2.1D-17, 2.1D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 3.091757 1 O s 6 -1.437190 1 O s
+ 13 0.863798 1 O pz 21 -0.727857 2 H s
+ 24 -0.727857 3 H s 22 -0.364390 2 H s
+ 25 -0.364390 3 H s 14 -0.254732 1 O dxx
+ 19 -0.216084 1 O dzz 17 -0.180344 1 O dyy
+
+ Vector 14 Occ=0.000000D+00 E= 1.940782D+00 Symmetry=b1
+ MO Center= -2.4D-14, 1.3D-17, 4.0D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.655339 2 H s 24 -1.655339 3 H s
+ 20 -0.919843 2 H s 23 0.919843 3 H s
+ 22 -0.802313 2 H s 25 0.802313 3 H s
+ 16 -0.681206 1 O dxz 11 -0.419610 1 O px
+ 3 0.151913 1 O px
+
+ Vector 15 Occ=0.000000D+00 E= 1.979316D+00 Symmetry=a1
+ MO Center= 2.4D-14, 4.9D-17, 4.8D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.691464 2 H s 24 1.691464 3 H s
+ 20 -0.987551 2 H s 23 -0.987551 3 H s
+ 10 -0.617731 1 O s 22 -0.523021 2 H s
+ 25 -0.523021 3 H s 13 -0.477053 1 O pz
+ 14 -0.317795 1 O dxx 17 0.189631 1 O dyy
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.09835407
+
+ moments of inertia (a.u.)
+ ------------------
+ 2.231770005306 0.000000000000 0.000000000000
+ 0.000000000000 6.491112075258 0.000000000000
+ 0.000000000000 0.000000000000 4.259342069952
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
+
+ 1 1 0 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 0 1 0.885153 0.442577 0.442577 0.000000
+
+ 2 2 0 0 -3.187330 -3.706801 -3.706801 4.226271
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 2 0 -5.481004 -2.740502 -2.740502 0.000000
+ 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 0 2 -4.591505 -3.293153 -3.293153 1.994802
+
+
+ Parallel integral file used 1 records with 0 large values
+
+
+ Task times cpu: 0.3s wall: 0.3s
+ Summary of allocated global arrays
+-----------------------------------
+ No active global arrays
+
+
+
+ GA Statistics for process 0
+ ------------------------------
+
+ create destroy get put acc scatter gather read&inc
+calls: 188 188 4680 1390 1739 0 0 413
+number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
+bytes total: 2.95e+06 9.54e+05 1.48e+06 0.00e+00 0.00e+00 3.30e+03
+bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 195000 bytes
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+ allocation statistics:
+ heap stack
+ ---- -----
+ current number of blocks 0 0
+ maximum number of blocks 24 55
+ current total bytes 0 0
+ maximum total bytes 2636040 22510888
+ maximum total K-bytes 2637 22511
+ maximum total M-bytes 3 23
+
+
+ NWChem Input Module
+ -------------------
+
+
+
+
+
+ CITATION
+ --------
+ Please cite the following reference when publishing
+ results obtained with NWChem:
+
+ M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
+ T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
+ E. Apra, T.L. Windus, W.A. de Jong
+ "NWChem: a comprehensive and scalable open-source
+ solution for large scale molecular simulations"
+ Comput. Phys. Commun. 181, 1477 (2010)
+ doi:10.1016/j.cpc.2010.04.018
+
+ AUTHORS
+ -------
+ E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+ T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
+ J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
+ S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
+ V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
+ A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
+ J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
+ J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
+ V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
+ L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
+ L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
+ K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
+ J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
+ M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
+ J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+ R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+ K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+ A. T. Wong, Z. Zhang.
+
+ Total times cpu: 0.3s wall: 0.3s
diff --git a/test/unittests/nwchem_6.6/dft/geo_opt/input.b b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/geo_opt/input.b
similarity index 100%
rename from test/unittests/nwchem_6.6/dft/geo_opt/input.b
rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/geo_opt/input.b
diff --git a/test/unittests/nwchem_6.6/dft/geo_opt/input.b^-1 b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/geo_opt/input.b^-1
similarity index 100%
rename from test/unittests/nwchem_6.6/dft/geo_opt/input.b^-1
rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/geo_opt/input.b^-1
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/geo_opt/input.c b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/geo_opt/input.c
new file mode 100644
index 0000000000000000000000000000000000000000..9018360d65a49dda333511f8531383512fceb991
GIT binary patch
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gcmd;JU|`^6fB+EN1HxorVEAAUXJTa#mIs*y0H+NEHvj+t
literal 0
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diff --git a/test/unittests/nwchem_6.6/dft/geo_opt/input.db b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/geo_opt/input.db
similarity index 100%
rename from test/unittests/nwchem_6.6/dft/geo_opt/input.db
rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/geo_opt/input.db
diff --git a/test/unittests/nwchem_6.6/dft/geo_opt/input.drv.hess b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/geo_opt/input.drv.hess
similarity index 100%
rename from test/unittests/nwchem_6.6/dft/geo_opt/input.drv.hess
rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/geo_opt/input.drv.hess
diff --git a/test/unittests/nwchem_6.6/dft/geo_opt/input.gridpts.0 b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/geo_opt/input.gridpts.0
similarity index 100%
rename from test/unittests/nwchem_6.6/dft/geo_opt/input.gridpts.0
rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/geo_opt/input.gridpts.0
diff --git a/test/unittests/nwchem_6.6/dft/geo_opt/input.movecs b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/geo_opt/input.movecs
similarity index 100%
rename from test/unittests/nwchem_6.6/dft/geo_opt/input.movecs
rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/geo_opt/input.movecs
diff --git a/test/unittests/nwchem_6.6/dft/geo_opt/input.nw b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/geo_opt/input.nw
similarity index 100%
rename from test/unittests/nwchem_6.6/dft/geo_opt/input.nw
rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/geo_opt/input.nw
diff --git a/test/unittests/nwchem_6.6/dft/geo_opt/input.p b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/geo_opt/input.p
similarity index 100%
rename from test/unittests/nwchem_6.6/dft/geo_opt/input.p
rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/geo_opt/input.p
diff --git a/test/unittests/nwchem_6.6/dft/geo_opt/input.zmat b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/geo_opt/input.zmat
similarity index 100%
rename from test/unittests/nwchem_6.6/dft/geo_opt/input.zmat
rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/geo_opt/input.zmat
diff --git a/test/unittests/nwchem_6.6/dft/geo_opt/output.out b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/geo_opt/output.out
similarity index 100%
rename from test/unittests/nwchem_6.6/dft/geo_opt/output.out
rename to parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/dft/geo_opt/output.out
diff --git a/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/run_tests.py b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/run_tests.py
new file mode 100644
index 0000000..d748e9a
--- /dev/null
+++ b/parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/run_tests.py
@@ -0,0 +1,579 @@
+"""
+This is a module for unit testing the NWChem parser. The unit tests are run with
+a custom backend that outputs the results directly into native python object for
+easier and faster analysis.
+
+Each property that has an enumerable list of different possible options is
+assigned a new test class, that should ideally test through all the options.
+
+The properties that can have non-enumerable values will be tested only for one
+specific case inside a test class that is designed for a certain type of run
+(MD, optimization, QM/MM, etc.)
+"""
+import os
+import unittest
+import logging
+import numpy as np
+from nwchemparser import NWChemParser
+from nomadcore.unit_conversion.unit_conversion import convert_unit
+
+
+#===============================================================================
+def get_results(folder, metainfo_to_keep=None):
+ """Get the given result from the calculation in the given folder by using
+ the Analyzer in the nomadtoolkit package. Tries to optimize the parsing by
+ giving the metainfo_to_keep argument.
+
+ Args:
+ folder: The folder relative to the directory of this script where the
+ parsed calculation resides.
+ metaname: The quantity to extract.
+ """
+ dirname = os.path.dirname(__file__)
+ filename = os.path.join(dirname, folder, "output.out")
+ parser = NWChemParser(filename, None, debug=True, log_level=logging.WARNING)
+ results = parser.parse()
+ return results
+
+
+#===============================================================================
+def get_result(folder, metaname, optimize=True):
+ if optimize:
+ results = get_results(folder, None)
+ else:
+ results = get_results(folder)
+ result = results[metaname]
+ return result
+
+
+#===============================================================================
+class TestDFTEnergy(unittest.TestCase):
+ """Tests that the parser can handle DFT energy calculations.
+ """
+
+ @classmethod
+ def setUpClass(cls):
+ cls.results = get_results("dft/energy", "section_run")
+ # cls.results.print_summary()
+
+ def test_program_name(self):
+ result = self.results["program_name"]
+ self.assertEqual(result, "NWChem")
+
+ def test_program_version(self):
+ result = self.results["program_version"]
+ self.assertEqual(result, "6.6")
+
+ def test_atom_labels(self):
+ atom_labels = self.results["atom_labels"]
+ expected_labels = np.array(["O", "H", "H"])
+ self.assertTrue(np.array_equal(atom_labels, expected_labels))
+
+ def test_atom_positions(self):
+ atom_position = self.results["atom_positions"]
+ expected_position = convert_unit(np.array(
+ [
+ [0.00000000, 0.00000000, -0.11817375],
+ [0.76924532, 0.00000000, 0.47269501],
+ [-0.76924532, 0.00000000, 0.47269501],
+ ]
+ ), "angstrom")
+ self.assertTrue(np.array_equal(atom_position, expected_position))
+
+ def test_number_of_atoms(self):
+ n_atoms = self.results["number_of_atoms"]
+ self.assertEqual(n_atoms, 3)
+
+ def test_total_charge(self):
+ charge = self.results["total_charge"]
+ self.assertEqual(charge, 0)
+
+ def test_energy_total(self):
+ result = self.results["energy_total"]
+ expected_result = convert_unit(np.array(-76.436222730188), "hartree")
+ self.assertTrue(np.array_equal(result, expected_result))
+
+ def test_energy_x(self):
+ result = self.results["energy_X"]
+ expected_result = convert_unit(np.array(-9.025345841743), "hartree")
+ self.assertTrue(np.array_equal(result, expected_result))
+
+ def test_energy_c(self):
+ result = self.results["energy_C"]
+ expected_result = convert_unit(np.array(-0.328011552453), "hartree")
+ self.assertTrue(np.array_equal(result, expected_result))
+
+ def test_energy_total_scf_iteration(self):
+ result = self.results["energy_total_scf_iteration"]
+ # Test the first and last energies
+ expected_result = convert_unit(np.array(
+ [
+ [-76.3916403957],
+ [-76.4362227302],
+ ]), "hartree")
+ self.assertTrue(np.array_equal(np.array([[result[0]], [result[-1]]]), expected_result))
+
+ def test_energy_change_scf_iteration(self):
+ result = self.results["energy_change_scf_iteration"]
+ expected_result = convert_unit(np.array(
+ [
+ [-8.55E+01],
+ [-3.82E-07],
+ ]), "hartree")
+ self.assertTrue(np.array_equal(np.array([[result[0]], [result[-1]]]), expected_result))
+
+ def test_scf_max_iteration(self):
+ result = self.results["scf_max_iteration"]
+ self.assertEqual(result, 50)
+
+ def test_scf_threshold_energy_change(self):
+ result = self.results["scf_threshold_energy_change"]
+ self.assertEqual(result, convert_unit(1.00E-06, "hartree"))
+
+ def test_electronic_structure_method(self):
+ result = self.results["electronic_structure_method"]
+ self.assertEqual(result, "DFT")
+
+ def test_scf_dft_number_of_iterations(self):
+ result = self.results["number_of_scf_iterations"]
+ self.assertEqual(result, 6)
+
+ def test_spin_target_multiplicity(self):
+ multiplicity = self.results["spin_target_multiplicity"]
+ self.assertEqual(multiplicity, 1)
+
+ def test_single_configuration_to_calculation_method_ref(self):
+ result = self.results["single_configuration_to_calculation_method_ref"]
+ self.assertEqual(result, 0)
+
+ def test_single_configuration_calculation_to_system_description_ref(self):
+ result = self.results["single_configuration_calculation_to_system_ref"]
+ self.assertEqual(result, 0)
+
+ # def test_single_configuration_calculation_converged(self):
+ # result = self.results["single_configuration_calculation_converged"]
+ # self.assertTrue(result)
+
+ # def test_section_method_atom_kind(self):
+ # kind = self.results["section_method_atom_kind"][0]
+ # self.assertEqual(kind["method_atom_kind_atom_number"][0], 1)
+ # self.assertEqual(kind["method_atom_kind_label"][0], "H")
+
+ # def test_section_method_basis_set(self):
+ # kind = self.results["section_method_basis_set"][0]
+ # self.assertEqual(kind["method_basis_set_kind"][0], "wavefunction")
+ # self.assertTrue(np.array_equal(kind["mapping_section_method_basis_set_cell_associated"][0], 0))
+
+ # def test_number_of_spin_channels(self):
+ # result = self.results["number_of_spin_channels"]
+ # self.assertEqual(result, 1)
+
+ # def test_simulation_cell(self):
+ # cell = self.results["simulation_cell"]
+ # n_vectors = cell.shape[0]
+ # n_dim = cell.shape[1]
+ # self.assertEqual(n_vectors, 3)
+ # self.assertEqual(n_dim, 3)
+ # expected_cell = convert_unit(np.array([[15.1178, 0, 0], [0, 15.1178, 0], [0, 0, 15.1178]]), "bohr")
+ # self.assertTrue(np.array_equal(cell, expected_cell))
+
+ # def test_basis_set_cell_dependent(self):
+ # kind = self.results["basis_set_cell_dependent_kind"]
+ # name = self.results["basis_set_cell_dependent_name"]
+ # cutoff = self.results["basis_set_planewave_cutoff"]
+
+ # self.assertEqual(kind, "plane_waves")
+ # self.assertEqual(name, "PW_70.0")
+ # self.assertEqual(cutoff, convert_unit(70.00000, "rydberg"))
+
+
+#===============================================================================
+class TestDFTForce(unittest.TestCase):
+ """Tests that the parser can handle DFT force calculations.
+ """
+ @classmethod
+ def setUpClass(cls):
+ cls.results = get_results("dft/force", "section_run")
+
+ def test_atom_forces(self):
+ result = self.results["atom_forces"]
+ expected_result = convert_unit(
+ -np.array([
+ [0.000000, 0.000000, -0.000037],
+ [0.000006, 0.000000, 0.000018],
+ [-0.000006, 0.000000, 0.000018],
+ ]),
+ "hartree/bohr"
+ )
+ self.assertTrue(np.array_equal(result, expected_result))
+
+
+#===============================================================================
+class TestDFTGeoOpt(unittest.TestCase):
+ """Tests that the parser can handle DFT geometry optimizations.
+ """
+ @classmethod
+ def setUpClass(cls):
+ cls.results = get_results("dft/geo_opt", "section_run")
+
+ def test_frame_sequence(self):
+ sequence = self.results["section_frame_sequence"][0]
+
+ # Number of frames
+ n_frames = self.results["number_of_frames_in_sequence"]
+ self.assertEqual(n_frames, 4)
+
+ # Potential energy
+ pot_ener = sequence["frame_sequence_potential_energy"]
+ # print(pot_ener)
+ expected_pot_ener = convert_unit(
+ np.array([
+ -76.42941861,
+ -76.43609119,
+ -76.43622176,
+ -76.43622273,
+ ]),
+ "hartree"
+ )
+ self.assertTrue(np.array_equal(pot_ener, expected_pot_ener))
+
+ # Test positions
+ positions = self.results["atom_positions"]
+ expected_pos = convert_unit(
+ np.array([
+ [
+ [0.00000000, 0.00000000, -0.14142136],
+ [0.70710678, 0.00000000, 0.56568542],
+ [-0.70710678, 0.00000000, 0.56568542],
+ ],
+ [
+ [0.00000000, 0.00000000, -0.06392934],
+ [0.76924532, 0.00000000, 0.52693942],
+ [-0.76924532, 0.00000000, 0.52693942],
+ ],
+ ]),
+ "angstrom"
+ )
+ self.assertTrue(np.array_equal(np.array([positions[0], positions[-1]]), expected_pos))
+
+ # Test labels
+ labels = self.results["atom_labels"]
+ expected_labels = np.array(4*["O", "H", "H"]).reshape(4, 3)
+ self.assertTrue(np.array_equal(labels, expected_labels))
+
+ def test_sampling_method(self):
+ result = self.results["sampling_method"]
+ self.assertEqual(result, "geometry_optimization")
+
+ def test_geometry_optimization_threshold_force(self):
+ result = self.results["geometry_optimization_threshold_force"]
+ expected_result = convert_unit(0.000450, "bohr^-1*hartree")
+ self.assertEqual(result, expected_result)
+
+ def test_geometry_optimization_energy_change(self):
+ result = self.results["geometry_optimization_energy_change"]
+ expected_result = convert_unit(5.0E-06, "hartree")
+ self.assertEqual(result, expected_result)
+
+ def test_geometry_optimization_geometry_change(self):
+ result = self.results["geometry_optimization_geometry_change"]
+ expected_result = convert_unit(0.001800, "bohr")
+ self.assertEqual(result, expected_result)
+
+ def test_atom_forces(self):
+ result = self.results["atom_forces"]
+ expected_start = convert_unit(
+ -np.array([
+ [0.000000, 0.000000, -0.056081],
+ [-0.006520, 0.000000, 0.028040],
+ [0.006520, 0.000000, 0.028040],
+ ]),
+ "hartree/bohr"
+ )
+ self.assertTrue(np.array_equal(result[0, :, :], expected_start))
+ expected_end = convert_unit(
+ -np.array([
+ [0.000000, 0.000000, -0.000037],
+ [0.000006, 0.000000, 0.000018],
+ [-0.000006, 0.000000, 0.000018],
+ ]),
+ "hartree/bohr"
+ )
+ self.assertEqual(len(result), 4)
+ self.assertTrue(np.array_equal(result[-1, :, :], expected_end))
+
+ def test_energy_total(self):
+ result = self.results["energy_total"]
+ np.set_printoptions(precision=12)
+ expected_start = convert_unit(-76.429418611381, "hartree")
+ self.assertTrue(np.array_equal(result[0], expected_start))
+
+ def test_frame_sequence_to_sampling_ref(self):
+ result = self.results["frame_sequence_to_sampling_ref"]
+ self.assertEqual(result, 0)
+
+ def test_frame_sequence_local_frames_ref(self):
+ result = self.results["frame_sequence_local_frames_ref"]
+ expected_result = np.array([0, 1, 2, 3])
+ self.assertTrue(np.array_equal(result, expected_result))
+
+
+#===============================================================================
+# class TestMD(unittest.TestCase):
+ # @classmethod
+ # def setUpClass(cls):
+ # cls.results = get_results("md/nve", "section_run")
+ # cls.temp = convert_unit(
+ # np.array([
+ # 110.096,
+ # 232.496,
+ # 351.956,
+ # 412.578,
+ # 393.180,
+ # ]),
+ # "K"
+ # )
+ # cls.cons = convert_unit(
+ # np.array([
+ # -1.0970967730,
+ # -1.0975238350,
+ # -1.0977293448,
+ # -1.0977368045,
+ # -1.0975921059,
+ # ]),
+ # "hartree"
+ # )
+ # cls.pot = convert_unit(
+ # np.array([
+ # -1.1023492072,
+ # -1.1128688938,
+ # -1.1216882365,
+ # -1.1256188624,
+ # -1.1245335482,
+ # ]),
+ # "hartree"
+ # )
+ # cls.kin = convert_unit(
+ # np.array([
+ # -1.1018262261,
+ # -1.1117644858,
+ # -1.1200163669,
+ # -1.1236590243,
+ # -1.1226658551,
+ # ]) -
+ # np.array([
+ # -1.1023492072,
+ # -1.1128688938,
+ # -1.1216882365,
+ # -1.1256188624,
+ # -1.1245335482,
+ # ]),
+ # "hartree"
+ # )
+
+ # def test_number_of_atoms(self):
+ # result = self.results["number_of_atoms"]
+ # expected_result = np.array(5*[2])
+ # self.assertTrue(np.array_equal(result, expected_result))
+
+ # def test_ensemble_type(self):
+ # result = self.results["ensemble_type"]
+ # self.assertEqual(result, "NVE")
+
+ # def test_sampling_method(self):
+ # result = self.results["sampling_method"]
+ # self.assertEqual(result, "molecular_dynamics")
+
+ # def test_number_of_frames_in_sequence(self):
+ # result = self.results["number_of_frames_in_sequence"]
+ # self.assertEqual(result, 5)
+
+ # def test_atom_positions(self):
+ # result = self.results["atom_positions"]
+ # expected_start = convert_unit(
+ # np.array([
+ # [0.371489, 0.000511, 0.000554],
+ # [-0.371489, -0.000511, -0.000554],
+ # ]),
+ # "angstrom"
+ # )
+ # expected_end = convert_unit(
+ # np.array([
+ # [0.378523, 0.002532, 0.002744],
+ # [-0.378523, -0.002532, -0.002744],
+ # ]),
+ # "angstrom"
+ # )
+ # self.assertTrue(np.array_equal(result[0, :], expected_start))
+ # self.assertTrue(np.array_equal(result[-1, :], expected_end))
+
+ # def test_atom_velocities(self):
+ # result = self.results["atom_velocities"]
+ # expected_start = convert_unit(
+ # np.array([
+ # [0.00039772295627, 0.00024115257177, 0.00026132422738],
+ # [-0.00039772295627, -0.00024115257177, -0.00026132422738],
+ # ]),
+ # "bohr/(hbar/hartree)"
+ # )
+ # expected_end = convert_unit(
+ # np.array([
+ # [0.00094644268934, 0.00023563385430, 0.00025534388718],
+ # [-0.00094644268934, -0.00023563385430, -0.00025534388718],
+ # ]),
+ # "bohr/(hbar/hartree)"
+ # )
+
+ # self.assertTrue(np.array_equal(result[0, :], expected_start))
+ # self.assertTrue(np.array_equal(result[-1, :], expected_end))
+
+ # def test_atom_forces(self):
+ # result = self.results["atom_forces"]
+ # expected_start = convert_unit(
+ # np.array([
+ # [0.15293653991241, -0.00036559789218, -0.00039617900820],
+ # [-0.15293653991238, 0.00036559789217, 0.00039617900820],
+ # ]),
+ # "forceAu"
+ # )
+ # expected_end = convert_unit(
+ # np.array([
+ # [-0.03595092814462, -0.00079338139843, -0.00085974499854],
+ # [0.03595092814462, 0.00079338139843, 0.00085974499854],
+ # ]),
+ # "forceAu"
+ # )
+
+ # self.assertTrue(np.array_equal(result[0, :], expected_start))
+ # self.assertTrue(np.array_equal(result[-1, :], expected_end))
+
+ # def test_frame_sequence_potential_energy(self):
+ # result = self.results["frame_sequence_potential_energy"]
+ # self.assertTrue(np.array_equal(result, self.pot))
+
+ # def test_frame_sequence_kinetic_energy(self):
+ # result = self.results["frame_sequence_kinetic_energy"]
+ # self.assertTrue(np.array_equal(result, self.kin))
+
+ # def test_frame_sequence_conserved_quantity(self):
+ # result = self.results["frame_sequence_conserved_quantity"]
+ # self.assertTrue(np.array_equal(result, self.cons))
+
+ # def test_frame_sequence_temperature(self):
+ # result = self.results["frame_sequence_temperature"]
+ # self.assertTrue(np.array_equal(result, self.temp))
+
+ # def test_frame_sequence_time(self):
+ # result = self.results["frame_sequence_time"]
+ # expected_result = convert_unit(
+ # np.array([
+ # 4,
+ # 8,
+ # 12,
+ # 16,
+ # 20,
+ # ]),
+ # "hbar/hartree"
+ # )
+ # self.assertTrue(np.array_equal(result, expected_result))
+
+ # def test_frame_sequence_potential_energy_stats(self):
+ # result = self.results["frame_sequence_potential_energy_stats"]
+ # expected_result = np.array([self.pot.mean(), self.pot.std()])
+ # self.assertTrue(np.allclose(result[0], expected_result[0], rtol=0, atol=0.00001e-18))
+ # self.assertTrue(np.allclose(result[1], expected_result[1], rtol=0, atol=0.00001e-20))
+
+ # def test_frame_sequence_kinetic_energy_stats(self):
+ # result = self.results["frame_sequence_kinetic_energy_stats"]
+ # expected_result = np.array([self.kin.mean(), self.kin.std()])
+ # self.assertTrue(np.allclose(result[0], expected_result[0], rtol=0, atol=0.00001e-18))
+ # self.assertTrue(np.allclose(result[1], expected_result[1], rtol=0, atol=0.00001e-20))
+
+ # def test_frame_sequence_conserved_quantity_stats(self):
+ # result = self.results["frame_sequence_conserved_quantity_stats"]
+ # expected_result = np.array([self.cons.mean(), self.cons.std()])
+ # self.assertTrue(np.allclose(result[0], expected_result[0], rtol=0, atol=0.00001e-18))
+ # self.assertTrue(np.allclose(result[1], expected_result[1], rtol=0, atol=0.00001e-20))
+
+ # def test_frame_sequence_temperature_stats(self):
+ # result = self.results["frame_sequence_temperature_stats"]
+ # expected_result = np.array([self.temp.mean(), self.temp.std()])
+ # self.assertTrue(np.allclose(result[0], expected_result[0], rtol=0, atol=0.001))
+ # self.assertTrue(np.allclose(result[1], expected_result[1], rtol=0, atol=0.0001))
+
+
+#===============================================================================
+class TestXCFunctional(unittest.TestCase):
+ """Tests that the XC functionals can be properly parsed.
+ """
+
+ # def test_lda(self):
+ # xc = get_result("xc_functional/lda", "XC_functional")
+ # self.assertEqual(xc, "1*LDA_XC_TETER93")
+
+ def test_blyp(self):
+ xc = get_result("dft/functionals/blyp", "XC_functional")
+ self.assertEqual(xc, "1.0*GGA_C_LYP+1.0*GGA_X_B88")
+
+ def test_b3lyp(self):
+ xc = get_result("dft/functionals/b3lyp", "XC_functional")
+ self.assertEqual(xc, "1.0*HYB_GGA_XC_B3LYP")
+
+ def test_pbe(self):
+ xc = get_result("dft/functionals/pbe", "XC_functional")
+ self.assertEqual(xc, "1.0*GGA_C_PBE+1.0*GGA_X_PBE")
+
+ def test_pbe0(self):
+ xc = get_result("dft/functionals/pbe0", "XC_functional")
+ self.assertEqual(xc, "1.0*HYB_GGA_XC_PBEH")
+
+ def test_bp86(self):
+ xc = get_result("dft/functionals/bp86", "XC_functional")
+ self.assertEqual(xc, "1.0*GGA_C_P86+1.0*GGA_X_B88")
+
+ def test_bp91(self):
+ xc = get_result("dft/functionals/bp91", "XC_functional")
+ self.assertEqual(xc, "1.0*GGA_C_PW91+1.0*GGA_X_B88")
+
+ def test_pw91(self):
+ xc = get_result("dft/functionals/pw91", "XC_functional")
+ self.assertEqual(xc, "1.0*GGA_C_PW91+1.0*GGA_X_PW91")
+
+ def test_bechehandh(self):
+ xc = get_result("dft/functionals/beckehandh", "XC_functional")
+ self.assertEqual(xc, "1.0*HYB_GGA_XC_BHANDH")
+
+ def test_olyp(self):
+ xc = get_result("dft/functionals/olyp", "XC_functional")
+ self.assertEqual(xc, "1.0*GGA_C_LYP+1.0*GGA_X_OPTX")
+
+ def test_hcth120(self):
+ xc = get_result("dft/functionals/hcth120", "XC_functional")
+ self.assertEqual(xc, "1.0*GGA_XC_HCTH_120")
+
+ def test_hcth147(self):
+ xc = get_result("dft/functionals/hcth147", "XC_functional")
+ self.assertEqual(xc, "1.0*GGA_XC_HCTH_147")
+
+ def test_hcth407(self):
+ xc = get_result("dft/functionals/hcth407", "XC_functional")
+ self.assertEqual(xc, "1.0*GGA_XC_HCTH_407")
+
+
+#===============================================================================
+if __name__ == '__main__':
+ suites = []
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestDFTEnergy))
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestDFTForce))
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestDFTGeoOpt))
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestXCFunctional))
+
+ # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOpt))
+ # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestInputParser))
+ # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMD))
+ # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMDTrajFormats))
+ # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMDPrintSettings))
+ # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestPeriodicity))
+ # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestXCFunctional))
+ alltests = unittest.TestSuite(suites)
+ unittest.TextTestRunner(verbosity=0).run(alltests)
diff --git a/parser/parser-nwchem/nwchemparser/versions/nwchem66/mainparser.py b/parser/parser-nwchem/nwchemparser/versions/nwchem66/mainparser.py
index 66af60d..901ea21 100644
--- a/parser/parser-nwchem/nwchemparser/versions/nwchem66/mainparser.py
+++ b/parser/parser-nwchem/nwchemparser/versions/nwchem66/mainparser.py
@@ -118,12 +118,27 @@ class NWChemMainParser(MainHierarchicalParser):
SM( r" Convergence on density requested:\s+{}".format(self.regexs.float)),
SM( r" Convergence on gradient requested:\s+{}".format(self.regexs.float)),
SM( r" XC Information",
+ subFlags=SM.SubFlags.Unordered,
subMatchers=[
SM("\s+(?P<x_nwchem_xc_functional_shortcut>B3LYP Method XC Potential)"),
SM("\s+(?P<x_nwchem_xc_functional_shortcut>PBE0 Method XC Functional)"),
+ SM("\s+(?P<x_nwchem_xc_functional_shortcut>Becke half-and-half Method XC Potential)"),
+ SM("\s+(?P<x_nwchem_xc_functional_shortcut>HCTH120 Method XC Functional)"),
+ SM("\s+(?P<x_nwchem_xc_functional_shortcut>HCTH147 Method XC Functional)"),
+ SM("\s+(?P<x_nwchem_xc_functional_shortcut>HCTH407 Method XC Functional)"),
SM("\s+(?P<x_nwchem_xc_functional_name>PerdewBurkeErnzerhof Exchange Functional)\s+(?P<x_nwchem_xc_functional_weight>{})".format(self.regexs.float), sections=["x_nwchem_section_xc_functional"]),
+ SM("\s+(?P<x_nwchem_xc_functional_name>Becke 1988 Exchange Functional)\s+(?P<x_nwchem_xc_functional_weight>{})\s+(?P<x_nwchem_xc_functional_type>{})".format(self.regexs.float, self.regexs.eol), sections=["x_nwchem_section_xc_functional"]),
+ SM("\s+(?P<x_nwchem_xc_functional_name>Lee-Yang-Parr Correlation Functional)\s+(?P<x_nwchem_xc_functional_weight>{})\s+(?P<x_nwchem_xc_functional_type>{})".format(self.regexs.float, self.regexs.eol), sections=["x_nwchem_section_xc_functional"]),
+ SM("\s+(?P<x_nwchem_xc_functional_name>Perdew 1991 Exchange Functional)\s+(?P<x_nwchem_xc_functional_weight>{})\s+(?P<x_nwchem_xc_functional_type>{})".format(self.regexs.float, self.regexs.eol), sections=["x_nwchem_section_xc_functional"]),
+ SM("\s+(?P<x_nwchem_xc_functional_name>Perdew 1991 Correlation Functional)\s+(?P<x_nwchem_xc_functional_weight>{})\s+(?P<x_nwchem_xc_functional_type>{})".format(self.regexs.float, self.regexs.eol), sections=["x_nwchem_section_xc_functional"]),
SM("\s+(?P<x_nwchem_xc_functional_name>Perdew 1991 LDA Correlation Functional)\s+(?P<x_nwchem_xc_functional_weight>{})\s+(?P<x_nwchem_xc_functional_type>{})".format(self.regexs.float, self.regexs.eol), sections=["x_nwchem_section_xc_functional"]),
SM("\s+(?P<x_nwchem_xc_functional_name>PerdewBurkeErnz. Correlation Functional)\s+(?P<x_nwchem_xc_functional_weight>{})\s+(?P<x_nwchem_xc_functional_type>{})".format(self.regexs.float, self.regexs.eol), sections=["x_nwchem_section_xc_functional"]),
+ SM("\s+(?P<x_nwchem_xc_functional_name>Perdew 1981 Correlation Functional)\s+(?P<x_nwchem_xc_functional_weight>{})\s+(?P<x_nwchem_xc_functional_type>{})".format(self.regexs.float, self.regexs.eol), sections=["x_nwchem_section_xc_functional"]),
+ SM("\s+(?P<x_nwchem_xc_functional_name>Perdew 1986 Correlation Functional)\s+(?P<x_nwchem_xc_functional_weight>{})\s+(?P<x_nwchem_xc_functional_type>{})".format(self.regexs.float, self.regexs.eol), sections=["x_nwchem_section_xc_functional"]),
+ SM("\s+(?P<x_nwchem_xc_functional_name>Perdew 1991 Correlation Functional)\s+(?P<x_nwchem_xc_functional_weight>{})\s+(?P<x_nwchem_xc_functional_type>{})".format(self.regexs.float, self.regexs.eol), sections=["x_nwchem_section_xc_functional"]),
+ SM("\s+(?P<x_nwchem_xc_functional_name>Hartree-Fock \(Exact\) Exchange)\s+(?P<x_nwchem_xc_functional_weight>{})\s+(?P<x_nwchem_xc_functional_type>{})".format(self.regexs.float, self.regexs.eol), sections=["x_nwchem_section_xc_functional"]),
+ SM("\s+(?P<x_nwchem_xc_functional_name>Slater Exchange Functional)\s+(?P<x_nwchem_xc_functional_weight>{})\s+(?P<x_nwchem_xc_functional_type>{})".format(self.regexs.float, self.regexs.eol), sections=["x_nwchem_section_xc_functional"]),
+ SM("\s+(?P<x_nwchem_xc_functional_name>OPTX Exchange Functional)\s+(?P<x_nwchem_xc_functional_weight>{})\s+(?P<x_nwchem_xc_functional_type>{})".format(self.regexs.float, self.regexs.eol), sections=["x_nwchem_section_xc_functional"]),
],
),
SM( r" convergence iter energy DeltaE RMS-Dens Diis-err time",
@@ -253,7 +268,6 @@ class NWChemMainParser(MainHierarchicalParser):
def onClose_section_method(self, backend, gIndex, section):
backend.addValue("electronic_structure_method", self.electronic_structure_method)
-
def onClose_x_nwchem_section_geo_opt_task(self, backend, gIndex, section):
steps = section["x_nwchem_section_geo_opt_step"]
if steps:
@@ -407,12 +421,22 @@ class NWChemMainParser(MainHierarchicalParser):
# XC settings
class XCFunctional(object):
- def __init__(self, name, weight, parameters=None):
+ def __init__(self, name, weight, locality=None):
self.name = name
self.weight = weight
- self.parameters = parameters
+ self.locality = locality
+ self.piece = False
+
+ def __eq__(self, other):
+ if isinstance(other, self.__class__):
+ return self.__dict__ == other.__dict__
+ else:
+ return False
+
+ def get_key(self):
+ return "{}_{}_{}".format(self.name, self.weight, self.locality)
- xc_list = []
+ xc_final_list = []
# Check if shortcut was defined
shortcut = section.get_latest_value("x_nwchem_xc_functional_shortcut")
@@ -420,34 +444,96 @@ class NWChemMainParser(MainHierarchicalParser):
shortcut_map = {
"B3LYP Method XC Potential": "HYB_GGA_XC_B3LYP",
"PBE0 Method XC Functional": "HYB_GGA_XC_PBEH",
+ "Becke half-and-half Method XC Potential": "HYB_GGA_XC_BHANDH",
+ "HCTH120 Method XC Functional": "GGA_XC_HCTH_120",
+ "HCTH147 Method XC Functional": "GGA_XC_HCTH_147",
+ "HCTH407 Method XC Functional": "GGA_XC_HCTH_407",
}
norm_name = shortcut_map.get(shortcut)
if norm_name:
- xc_list.append(XCFunctional(norm_name, 1.0))
- # If no shortcut is defined, see the list of components
+ xc_final_list.append(XCFunctional(norm_name, 1.0))
else:
+ # Check if any combination with a more generic name is present
functionals = section["x_nwchem_section_xc_functional"]
if functionals:
- component_map = {
- "PerdewBurkeErnzerhof Exchange Functional": "GGA_X_PBE",
- "PerdewBurkeErnz. Correlation Functional": "GGA_C_PBE",
- }
+ xc_info = {}
for functional in functionals:
name = functional.get_latest_value("x_nwchem_xc_functional_name")
weight = functional.get_latest_value("x_nwchem_xc_functional_weight")
- norm_name = component_map.get(name)
- if norm_name:
- id_xc = backend.openSection("section_XC_functionals")
- backend.addValue("XC_functional_name", norm_name)
- backend.addValue("XC_functional_weight", weight)
- backend.closeSection("section_XC_functionals", id_xc)
- xc = XCFunctional(norm_name, weight)
- xc_list.append(xc)
+ locality = functional.get_latest_value("x_nwchem_xc_functional_type")
+ if locality is not None:
+ locality = locality.strip()
+ xc = XCFunctional(name, weight, locality)
+ xc_info[xc.get_key()] = xc
+ # print("ADDED:")
+ # print(xc.get_key())
+
+ combinations = {
+ "GGA_X_OPTX": (
+ XCFunctional("OPTX Exchange Functional", "1.432", "non-local"),
+ XCFunctional("Slater Exchange Functional", "1.052", "local")
+ ),
+ "GGA_C_PBE": (
+ XCFunctional("Perdew 1991 LDA Correlation Functional", "1.0", "local"),
+ XCFunctional("PerdewBurkeErnz. Correlation Functional", "1.0", "non-local")
+ ),
+ "GGA_C_P86": (
+ XCFunctional("Perdew 1981 Correlation Functional", "1.0", "local"),
+ XCFunctional("Perdew 1986 Correlation Functional", "1.0", "non-local")
+ ),
+ "GGA_C_PW91": (
+ XCFunctional("Perdew 1991 Correlation Functional", "1.0", "non-local"),
+ XCFunctional("Perdew 1991 LDA Correlation Functional", "1.0", "local")
+ ),
+ }
+ for name, parts in combinations.items():
+ combination_found = True
+ for part in parts:
+ if part.get_key() not in xc_info:
+ combination_found = False
+ # print("NOT FOUND:")
+ # print(part.get_key())
+
+ if combination_found:
+ for part in parts:
+ xc_info[part.get_key()].piece = True
+ # print(name)
+ xc = XCFunctional(name, 1.0)
+ # print("ADDED COMBO:")
+ # print(xc.get_key())
+ xc_final_list.append(xc)
+
+ # Gather the pieces that were not part of any bigger
+ # combination
+ for xc in xc_info.values():
+ if not xc.piece:
+ component_map = {
+ "PerdewBurkeErnzerhof Exchange Functional": "GGA_X_PBE",
+ "Becke 1988 Exchange Functional": "GGA_X_B88",
+ "Lee-Yang-Parr Correlation Functional": "GGA_C_LYP",
+ "Perdew 1986 Correlation Functional": "GGA_C_P86",
+ "Perdew 1991 Correlation Functional": "GGA_C_PW91",
+ "Perdew 1991 Exchange Functional": "GGA_X_PW91",
+ "Hartree-Fock \(Exact\) Exchange": "HF_X",
+ }
+ name = xc.name
+ locality = xc.locality
+ weight = xc.weight
+ norm_name = component_map.get(name)
+ if norm_name and (locality is None or locality == ""):
+
+ id_xc = backend.openSection("section_XC_functionals")
+ backend.addValue("XC_functional_name", norm_name)
+ if weight is not None:
+ backend.addValue("XC_functional_weight", weight)
+ backend.closeSection("section_XC_functionals", id_xc)
+ xc = XCFunctional(norm_name, weight)
+ xc_final_list.append(xc)
# Create the summary string
- xc_list.sort(key=lambda x: x.name)
+ xc_final_list.sort(key=lambda x: x.name)
xc_summary = ""
- for i_xc, xc in enumerate(xc_list):
+ for i_xc, xc in enumerate(xc_final_list):
if i_xc != 0:
xc_summary += "+"
xc_summary += "{}*{}".format(xc.weight, xc.name)
diff --git a/test/unittests/nwchem_6.6/run_tests.py b/test/unittests/nwchem_6.6/run_tests.py
deleted file mode 100644
index 03ebc1f..0000000
--- a/test/unittests/nwchem_6.6/run_tests.py
+++ /dev/null
@@ -1,1070 +0,0 @@
-"""
-This is a module for unit testing the NWChem parser. The unit tests are run with
-a custom backend that outputs the results directly into native python object for
-easier and faster analysis.
-
-Each property that has an enumerable list of different possible options is
-assigned a new test class, that should ideally test through all the options.
-
-The properties that can have non-enumerable values will be tested only for one
-specific case inside a test class that is designed for a certain type of run
-(MD, optimization, QM/MM, etc.)
-"""
-import os
-import unittest
-import logging
-import numpy as np
-from nwchemparser import NWChemParser
-from nomadcore.unit_conversion.unit_conversion import convert_unit
-
-
-#===============================================================================
-def get_results(folder, metainfo_to_keep=None):
- """Get the given result from the calculation in the given folder by using
- the Analyzer in the nomadtoolkit package. Tries to optimize the parsing by
- giving the metainfo_to_keep argument.
-
- Args:
- folder: The folder relative to the directory of this script where the
- parsed calculation resides.
- metaname: The quantity to extract.
- """
- dirname = os.path.dirname(__file__)
- filename = os.path.join(dirname, folder, "output.out")
- parser = NWChemParser(filename, None, debug=True, log_level=logging.WARNING)
- results = parser.parse()
- return results
-
-
-#===============================================================================
-def get_result(folder, metaname, optimize=True):
- if optimize:
- results = get_results(folder, None)
- else:
- results = get_results(folder)
- result = results[metaname]
- return result
-
-
-#===============================================================================
-class TestDFTEnergy(unittest.TestCase):
- """Tests that the parser can handle DFT energy calculations.
- """
-
- @classmethod
- def setUpClass(cls):
- cls.results = get_results("dft/energy", "section_run")
- # cls.results.print_summary()
-
- def test_program_name(self):
- result = self.results["program_name"]
- self.assertEqual(result, "NWChem")
-
- def test_program_version(self):
- result = self.results["program_version"]
- self.assertEqual(result, "6.6")
-
- def test_atom_labels(self):
- atom_labels = self.results["atom_labels"]
- expected_labels = np.array(["O", "H", "H"])
- self.assertTrue(np.array_equal(atom_labels, expected_labels))
-
- def test_atom_positions(self):
- atom_position = self.results["atom_positions"]
- expected_position = convert_unit(np.array(
- [
- [0.00000000, 0.00000000, -0.11817375],
- [0.76924532, 0.00000000, 0.47269501],
- [-0.76924532, 0.00000000, 0.47269501],
- ]
- ), "angstrom")
- self.assertTrue(np.array_equal(atom_position, expected_position))
-
- def test_number_of_atoms(self):
- n_atoms = self.results["number_of_atoms"]
- self.assertEqual(n_atoms, 3)
-
- def test_total_charge(self):
- charge = self.results["total_charge"]
- self.assertEqual(charge, 0)
-
- def test_energy_total(self):
- result = self.results["energy_total"]
- expected_result = convert_unit(np.array(-76.436222730188), "hartree")
- self.assertTrue(np.array_equal(result, expected_result))
-
- def test_energy_x(self):
- result = self.results["energy_X"]
- expected_result = convert_unit(np.array(-9.025345841743), "hartree")
- self.assertTrue(np.array_equal(result, expected_result))
-
- def test_energy_c(self):
- result = self.results["energy_C"]
- expected_result = convert_unit(np.array(-0.328011552453), "hartree")
- self.assertTrue(np.array_equal(result, expected_result))
-
- def test_energy_total_scf_iteration(self):
- result = self.results["energy_total_scf_iteration"]
- # Test the first and last energies
- expected_result = convert_unit(np.array(
- [
- [-76.3916403957],
- [-76.4362227302],
- ]), "hartree")
- self.assertTrue(np.array_equal(np.array([[result[0]], [result[-1]]]), expected_result))
-
- def test_energy_change_scf_iteration(self):
- result = self.results["energy_change_scf_iteration"]
- expected_result = convert_unit(np.array(
- [
- [-8.55E+01],
- [-3.82E-07],
- ]), "hartree")
- self.assertTrue(np.array_equal(np.array([[result[0]], [result[-1]]]), expected_result))
-
- def test_scf_max_iteration(self):
- result = self.results["scf_max_iteration"]
- self.assertEqual(result, 50)
-
- def test_scf_threshold_energy_change(self):
- result = self.results["scf_threshold_energy_change"]
- self.assertEqual(result, convert_unit(1.00E-06, "hartree"))
-
- def test_electronic_structure_method(self):
- result = self.results["electronic_structure_method"]
- self.assertEqual(result, "DFT")
-
- def test_scf_dft_number_of_iterations(self):
- result = self.results["number_of_scf_iterations"]
- self.assertEqual(result, 6)
-
- def test_spin_target_multiplicity(self):
- multiplicity = self.results["spin_target_multiplicity"]
- self.assertEqual(multiplicity, 1)
-
- def test_single_configuration_to_calculation_method_ref(self):
- result = self.results["single_configuration_to_calculation_method_ref"]
- self.assertEqual(result, 0)
-
- def test_single_configuration_calculation_to_system_description_ref(self):
- result = self.results["single_configuration_calculation_to_system_ref"]
- self.assertEqual(result, 0)
-
- # def test_single_configuration_calculation_converged(self):
- # result = self.results["single_configuration_calculation_converged"]
- # self.assertTrue(result)
-
- # def test_section_method_atom_kind(self):
- # kind = self.results["section_method_atom_kind"][0]
- # self.assertEqual(kind["method_atom_kind_atom_number"][0], 1)
- # self.assertEqual(kind["method_atom_kind_label"][0], "H")
-
- # def test_section_method_basis_set(self):
- # kind = self.results["section_method_basis_set"][0]
- # self.assertEqual(kind["method_basis_set_kind"][0], "wavefunction")
- # self.assertTrue(np.array_equal(kind["mapping_section_method_basis_set_cell_associated"][0], 0))
-
- # def test_number_of_spin_channels(self):
- # result = self.results["number_of_spin_channels"]
- # self.assertEqual(result, 1)
-
- # def test_simulation_cell(self):
- # cell = self.results["simulation_cell"]
- # n_vectors = cell.shape[0]
- # n_dim = cell.shape[1]
- # self.assertEqual(n_vectors, 3)
- # self.assertEqual(n_dim, 3)
- # expected_cell = convert_unit(np.array([[15.1178, 0, 0], [0, 15.1178, 0], [0, 0, 15.1178]]), "bohr")
- # self.assertTrue(np.array_equal(cell, expected_cell))
-
- # def test_basis_set_cell_dependent(self):
- # kind = self.results["basis_set_cell_dependent_kind"]
- # name = self.results["basis_set_cell_dependent_name"]
- # cutoff = self.results["basis_set_planewave_cutoff"]
-
- # self.assertEqual(kind, "plane_waves")
- # self.assertEqual(name, "PW_70.0")
- # self.assertEqual(cutoff, convert_unit(70.00000, "rydberg"))
-
- # def test_stress_tensor(self):
- # result = self.results["stress_tensor"]
- # expected_result = convert_unit(
- # np.array([
- # [7.77640934, -0.00000098, -0.00000099],
- # [-0.00000098, 7.77640935, -0.00000101],
- # [-0.00000099, -0.00000101, 7.77640935],
- # ]),
- # "GPa"
- # )
- # self.assertTrue(np.array_equal(result, expected_result))
-
- # def test_stress_tensor_eigenvalues(self):
- # result = self.results["x_cp2k_stress_tensor_eigenvalues"]
- # expected_result = convert_unit(np.array([7.77640735, 7.77641033, 7.77641036]), "GPa")
- # self.assertTrue(np.array_equal(result, expected_result))
-
- # def test_stress_tensor_eigenvectors(self):
- # result = self.results["x_cp2k_stress_tensor_eigenvectors"]
- # expected_result = np.array([
- # [0.57490332, -0.79965737, -0.17330395],
- # [0.57753686, 0.54662171, -0.60634634],
- # [0.57960102, 0.24850110, 0.77608624],
- # ])
- # self.assertTrue(np.array_equal(result, expected_result))
-
- # def test_stress_tensor_determinant(self):
- # result = self.results["x_cp2k_stress_tensor_determinant"]
- # expected_result = convert_unit(4.70259243E+02, "GPa^3")
- # self.assertTrue(np.array_equal(result, expected_result))
-
- # def test_stress_tensor_one_third_of_trace(self):
- # result = self.results["x_cp2k_stress_tensor_one_third_of_trace"]
- # expected_result = convert_unit(7.77640934E+00, "GPa")
- # self.assertTrue(np.array_equal(result, expected_result))
-
-
-#===============================================================================
-class TestDFTForce(unittest.TestCase):
- """Tests that the parser can handle DFT force calculations.
- """
- @classmethod
- def setUpClass(cls):
- cls.results = get_results("dft/force", "section_run")
-
- def test_atom_forces(self):
- result = self.results["atom_forces"]
- expected_result = convert_unit(
- -np.array([
- [0.000000, 0.000000, -0.000037],
- [0.000006, 0.000000, 0.000018],
- [-0.000006, 0.000000, 0.000018],
- ]),
- "hartree/bohr"
- )
- self.assertTrue(np.array_equal(result, expected_result))
-
-
-#===============================================================================
-class TestDFTGeoOpt(unittest.TestCase):
- """Tests that the parser can handle DFT geometry optimizations.
- """
- @classmethod
- def setUpClass(cls):
- cls.results = get_results("dft/geo_opt", "section_run")
-
- def test_frame_sequence(self):
- sequence = self.results["section_frame_sequence"][0]
-
- # Number of frames
- n_frames = self.results["number_of_frames_in_sequence"]
- self.assertEqual(n_frames, 4)
-
- # Potential energy
- pot_ener = sequence["frame_sequence_potential_energy"]
- # print(pot_ener)
- expected_pot_ener = convert_unit(
- np.array([
- -76.42941861,
- -76.43609119,
- -76.43622176,
- -76.43622273,
- ]),
- "hartree"
- )
- self.assertTrue(np.array_equal(pot_ener, expected_pot_ener))
-
- # Test positions
- positions = self.results["atom_positions"]
- expected_pos = convert_unit(
- np.array([
- [
- [0.00000000, 0.00000000, -0.14142136],
- [0.70710678, 0.00000000, 0.56568542],
- [-0.70710678, 0.00000000, 0.56568542],
- ],
- [
- [0.00000000, 0.00000000, -0.06392934],
- [0.76924532, 0.00000000, 0.52693942],
- [-0.76924532, 0.00000000, 0.52693942],
- ],
- ]),
- "angstrom"
- )
- self.assertTrue(np.array_equal(np.array([positions[0], positions[-1]]), expected_pos))
-
- # Test labels
- labels = self.results["atom_labels"]
- expected_labels = np.array(4*["O", "H", "H"]).reshape(4, 3)
- self.assertTrue(np.array_equal(labels, expected_labels))
-
- def test_sampling_method(self):
- result = self.results["sampling_method"]
- self.assertEqual(result, "geometry_optimization")
-
- def test_geometry_optimization_threshold_force(self):
- result = self.results["geometry_optimization_threshold_force"]
- expected_result = convert_unit(0.000450, "bohr^-1*hartree")
- self.assertEqual(result, expected_result)
-
- def test_geometry_optimization_energy_change(self):
- result = self.results["geometry_optimization_energy_change"]
- expected_result = convert_unit(5.0E-06, "hartree")
- self.assertEqual(result, expected_result)
-
- def test_geometry_optimization_geometry_change(self):
- result = self.results["geometry_optimization_geometry_change"]
- expected_result = convert_unit(0.001800, "bohr")
- self.assertEqual(result, expected_result)
-
- def test_atom_forces(self):
- result = self.results["atom_forces"]
- expected_start = convert_unit(
- -np.array([
- [0.000000, 0.000000, -0.056081],
- [-0.006520, 0.000000, 0.028040],
- [0.006520, 0.000000, 0.028040],
- ]),
- "hartree/bohr"
- )
- self.assertTrue(np.array_equal(result[0, :, :], expected_start))
- expected_end = convert_unit(
- -np.array([
- [0.000000, 0.000000, -0.000037],
- [0.000006, 0.000000, 0.000018],
- [-0.000006, 0.000000, 0.000018],
- ]),
- "hartree/bohr"
- )
- self.assertEqual(len(result), 4)
- self.assertTrue(np.array_equal(result[-1, :, :], expected_end))
-
- def test_energy_total(self):
- result = self.results["energy_total"]
- np.set_printoptions(precision=12)
- expected_start = convert_unit(-76.429418611381, "hartree")
- self.assertTrue(np.array_equal(result[0], expected_start))
-
- def test_frame_sequence_to_sampling_ref(self):
- result = self.results["frame_sequence_to_sampling_ref"]
- self.assertEqual(result, 0)
-
- def test_frame_sequence_local_frames_ref(self):
- result = self.results["frame_sequence_local_frames_ref"]
- expected_result = np.array([0, 1, 2, 3])
- self.assertTrue(np.array_equal(result, expected_result))
-
-
-#===============================================================================
-# class TestMD(unittest.TestCase):
- # @classmethod
- # def setUpClass(cls):
- # cls.results = get_results("md/nve", "section_run")
- # cls.temp = convert_unit(
- # np.array([
- # 110.096,
- # 232.496,
- # 351.956,
- # 412.578,
- # 393.180,
- # ]),
- # "K"
- # )
- # cls.cons = convert_unit(
- # np.array([
- # -1.0970967730,
- # -1.0975238350,
- # -1.0977293448,
- # -1.0977368045,
- # -1.0975921059,
- # ]),
- # "hartree"
- # )
- # cls.pot = convert_unit(
- # np.array([
- # -1.1023492072,
- # -1.1128688938,
- # -1.1216882365,
- # -1.1256188624,
- # -1.1245335482,
- # ]),
- # "hartree"
- # )
- # cls.kin = convert_unit(
- # np.array([
- # -1.1018262261,
- # -1.1117644858,
- # -1.1200163669,
- # -1.1236590243,
- # -1.1226658551,
- # ]) -
- # np.array([
- # -1.1023492072,
- # -1.1128688938,
- # -1.1216882365,
- # -1.1256188624,
- # -1.1245335482,
- # ]),
- # "hartree"
- # )
-
- # def test_number_of_atoms(self):
- # result = self.results["number_of_atoms"]
- # expected_result = np.array(5*[2])
- # self.assertTrue(np.array_equal(result, expected_result))
-
- # def test_ensemble_type(self):
- # result = self.results["ensemble_type"]
- # self.assertEqual(result, "NVE")
-
- # def test_sampling_method(self):
- # result = self.results["sampling_method"]
- # self.assertEqual(result, "molecular_dynamics")
-
- # def test_number_of_frames_in_sequence(self):
- # result = self.results["number_of_frames_in_sequence"]
- # self.assertEqual(result, 5)
-
- # def test_atom_positions(self):
- # result = self.results["atom_positions"]
- # expected_start = convert_unit(
- # np.array([
- # [0.371489, 0.000511, 0.000554],
- # [-0.371489, -0.000511, -0.000554],
- # ]),
- # "angstrom"
- # )
- # expected_end = convert_unit(
- # np.array([
- # [0.378523, 0.002532, 0.002744],
- # [-0.378523, -0.002532, -0.002744],
- # ]),
- # "angstrom"
- # )
- # self.assertTrue(np.array_equal(result[0, :], expected_start))
- # self.assertTrue(np.array_equal(result[-1, :], expected_end))
-
- # def test_atom_velocities(self):
- # result = self.results["atom_velocities"]
- # expected_start = convert_unit(
- # np.array([
- # [0.00039772295627, 0.00024115257177, 0.00026132422738],
- # [-0.00039772295627, -0.00024115257177, -0.00026132422738],
- # ]),
- # "bohr/(hbar/hartree)"
- # )
- # expected_end = convert_unit(
- # np.array([
- # [0.00094644268934, 0.00023563385430, 0.00025534388718],
- # [-0.00094644268934, -0.00023563385430, -0.00025534388718],
- # ]),
- # "bohr/(hbar/hartree)"
- # )
-
- # self.assertTrue(np.array_equal(result[0, :], expected_start))
- # self.assertTrue(np.array_equal(result[-1, :], expected_end))
-
- # def test_atom_forces(self):
- # result = self.results["atom_forces"]
- # expected_start = convert_unit(
- # np.array([
- # [0.15293653991241, -0.00036559789218, -0.00039617900820],
- # [-0.15293653991238, 0.00036559789217, 0.00039617900820],
- # ]),
- # "forceAu"
- # )
- # expected_end = convert_unit(
- # np.array([
- # [-0.03595092814462, -0.00079338139843, -0.00085974499854],
- # [0.03595092814462, 0.00079338139843, 0.00085974499854],
- # ]),
- # "forceAu"
- # )
-
- # self.assertTrue(np.array_equal(result[0, :], expected_start))
- # self.assertTrue(np.array_equal(result[-1, :], expected_end))
-
- # def test_frame_sequence_potential_energy(self):
- # result = self.results["frame_sequence_potential_energy"]
- # self.assertTrue(np.array_equal(result, self.pot))
-
- # def test_frame_sequence_kinetic_energy(self):
- # result = self.results["frame_sequence_kinetic_energy"]
- # self.assertTrue(np.array_equal(result, self.kin))
-
- # def test_frame_sequence_conserved_quantity(self):
- # result = self.results["frame_sequence_conserved_quantity"]
- # self.assertTrue(np.array_equal(result, self.cons))
-
- # def test_frame_sequence_temperature(self):
- # result = self.results["frame_sequence_temperature"]
- # self.assertTrue(np.array_equal(result, self.temp))
-
- # def test_frame_sequence_time(self):
- # result = self.results["frame_sequence_time"]
- # expected_result = convert_unit(
- # np.array([
- # 4,
- # 8,
- # 12,
- # 16,
- # 20,
- # ]),
- # "hbar/hartree"
- # )
- # self.assertTrue(np.array_equal(result, expected_result))
-
- # def test_frame_sequence_potential_energy_stats(self):
- # result = self.results["frame_sequence_potential_energy_stats"]
- # expected_result = np.array([self.pot.mean(), self.pot.std()])
- # self.assertTrue(np.allclose(result[0], expected_result[0], rtol=0, atol=0.00001e-18))
- # self.assertTrue(np.allclose(result[1], expected_result[1], rtol=0, atol=0.00001e-20))
-
- # def test_frame_sequence_kinetic_energy_stats(self):
- # result = self.results["frame_sequence_kinetic_energy_stats"]
- # expected_result = np.array([self.kin.mean(), self.kin.std()])
- # self.assertTrue(np.allclose(result[0], expected_result[0], rtol=0, atol=0.00001e-18))
- # self.assertTrue(np.allclose(result[1], expected_result[1], rtol=0, atol=0.00001e-20))
-
- # def test_frame_sequence_conserved_quantity_stats(self):
- # result = self.results["frame_sequence_conserved_quantity_stats"]
- # expected_result = np.array([self.cons.mean(), self.cons.std()])
- # self.assertTrue(np.allclose(result[0], expected_result[0], rtol=0, atol=0.00001e-18))
- # self.assertTrue(np.allclose(result[1], expected_result[1], rtol=0, atol=0.00001e-20))
-
- # def test_frame_sequence_temperature_stats(self):
- # result = self.results["frame_sequence_temperature_stats"]
- # expected_result = np.array([self.temp.mean(), self.temp.std()])
- # self.assertTrue(np.allclose(result[0], expected_result[0], rtol=0, atol=0.001))
- # self.assertTrue(np.allclose(result[1], expected_result[1], rtol=0, atol=0.0001))
-
-
-#===============================================================================
-# class TestMDTrajFormats(unittest.TestCase):
-
- # def test_dcd(self):
- # results = get_results("md/dcd", "section_run")
- # positions = results["atom_positions"]
- # expected_start = convert_unit(
- # np.array([
- # [0.70201340784773, 0.00096620207776, 0.00104702184853],
- # [-0.70201340784773, -0.00096620207776, -0.00104702184853],
- # ]),
- # "bohr"
- # )
- # expected_end = convert_unit(
- # np.array([
- # [0.71530475161473, 0.00478536889215, 0.00518564998016],
- # [-0.71530475161473, -0.00478536889215, -0.00518564998016],
- # ]),
- # "bohr"
- # )
- # self.assertTrue(np.allclose(positions[0, :], expected_start, rtol=0, atol=0.0000001e-11))
- # self.assertTrue(np.allclose(positions[-1, :], expected_end, rtol=0, atol=0.0000001e-11))
-
- # def test_xyz(self):
- # results = get_results("md/xyz", "section_run")
- # positions = results["atom_positions"]
- # expected_start = convert_unit(
- # np.array([
- # [0.70201340784773, 0.00096620207776, 0.00104702184853],
- # [-0.70201340784773, -0.00096620207776, -0.00104702184853],
- # ]),
- # "bohr"
- # )
- # expected_end = convert_unit(
- # np.array([
- # [0.71530475161473, 0.00478536889215, 0.00518564998016],
- # [-0.71530475161473, -0.00478536889215, -0.00518564998016],
- # ]),
- # "bohr"
- # )
- # self.assertTrue(np.allclose(positions[0, :], expected_start, rtol=0, atol=0.00001e-11))
- # self.assertTrue(np.allclose(positions[-1, :], expected_end, rtol=0, atol=0.00001e-11))
-
- # def test_trajectory(self):
- # results = get_results("md/trajectory", "section_run")
- # positions = results["atom_positions"]
- # expected_start = convert_unit(
- # np.array([
- # [0.70201340784773, 0.00096620207776, 0.00104702184853],
- # [-0.70201340784773, -0.00096620207776, -0.00104702184853],
- # ]),
- # "bohr"
- # )
- # expected_end = convert_unit(
- # np.array([
- # [0.71530475161473, 0.00478536889215, 0.00518564998016],
- # [-0.71530475161473, -0.00478536889215, -0.00518564998016],
- # ]),
- # "bohr"
- # )
- # self.assertTrue(np.allclose(positions[0, :], expected_start, rtol=0, atol=0.00001e-11))
- # self.assertTrue(np.allclose(positions[-1, :], expected_end, rtol=0, atol=0.00001e-11))
-
- # def test_ftrajectory(self):
- # results = get_results("md/ftrajectory", "section_run")
- # positions = results["atom_positions"]
- # expected_start = convert_unit(
- # np.array([
- # [0.70201340784773, 0.00096620207776, 0.00104702184853],
- # [-0.70201340784773, -0.00096620207776, -0.00104702184853],
- # ]),
- # "bohr"
- # )
- # expected_end = convert_unit(
- # np.array([
- # [0.71530475161473, 0.00478536889215, 0.00518564998016],
- # [-0.71530475161473, -0.00478536889215, -0.00518564998016],
- # ]),
- # "bohr"
- # )
- # self.assertTrue(np.allclose(positions[0, :], expected_start, rtol=0, atol=0.00001e-11))
- # self.assertTrue(np.allclose(positions[-1, :], expected_end, rtol=0, atol=0.00001e-11))
-
-
-#===============================================================================
-class TestXCFunctional(unittest.TestCase):
- """Tests that the XC functionals can be properly parsed.
- """
-
- # def test_lda(self):
- # xc = get_result("xc_functional/lda", "XC_functional")
- # self.assertEqual(xc, "1*LDA_XC_TETER93")
-
- # def test_blyp(self):
- # xc = get_result("xc_functional/blyp", "XC_functional")
- # self.assertEqual(xc, "1*GGA_C_LYP+1*GGA_X_B88")
-
- def test_b3lyp(self):
- xc = get_result("dft/functionals/b3lyp", "XC_functional")
- self.assertEqual(xc, "1.0*HYB_GGA_XC_B3LYP")
-
- def test_pbe(self):
- xc = get_result("dft/functionals/pbe", "XC_functional")
- self.assertEqual(xc, "1.0*GGA_C_PBE+1.0*GGA_X_PBE")
-
- # def test_olyp(self):
- # xc = get_result("xc_functional/olyp", "XC_functional")
- # self.assertEqual(xc, "1*GGA_C_LYP+1*GGA_X_OPTX")
-
- # def test_hcth(self):
- # xc = get_result("xc_functional/hcth", "XC_functional")
- # self.assertEqual(xc, "1*GGA_XC_HCTH_120")
-
- def test_pbe0(self):
- xc = get_result("dft/functionals/pbe0", "XC_functional")
- self.assertEqual(xc, "1.0*HYB_GGA_XC_PBEH")
-
- # def test_bp(self):
- # xc = get_result("xc_functional/bp", "XC_functional")
- # self.assertEqual(xc, "1*GGA_C_P86+1*GGA_X_B88")
-
- # def test_xlyp(self):
- # xc = get_result("xc_functional/xlyp", "XC_functional")
- # self.assertEqual(xc, "1*GGA_XC_XLYP")
-
- # def test_pbes(self):
- # xc = get_result("xc_functional/pbes", "XC_functional")
- # self.assertEqual(xc, "1*GGA_C_PBE_SOL+1*GGA_X_PBE_SOL")
-
- # def test_revpbe(self):
- # xc = get_result("xc_functional/revpbe", "XC_functional")
- # self.assertEqual(xc, "1*GGA_C_PBE+1*GGA_X_PBE_R")
-
- # def test_tpss(self):
- # xc = get_result("xc_functional/tpss", "XC_functional")
- # self.assertEqual(xc, "1*MGGA_C_TPSS+1*MGGA_X_TPSS")
-
- # def test_b1lyp(self):
- # xc = get_result("xc_functional/b1lyp", "XC_functional")
- # self.assertEqual(xc, "1*HYB_GGA_XC_B1LYP")
-
- # def test_x3lyp(self):
- # xc = get_result("xc_functional/x3lyp", "XC_functional")
- # self.assertEqual(xc, "1*HYB_GGA_XC_X3LYP")
-
- # def test_hse06(self):
- # xc = get_result("xc_functional/hse06", "XC_functional")
- # self.assertEqual(xc, "1*HYB_GGA_XC_HSE06")
-
-
-# #===============================================================================
-# class TestErrors(unittest.TestCase):
- # """Test misc. error stuations which may occur during the parsing.
- # """
- # def test_no_file(self):
- # self.assertRaises(IOError, get_result, "errors/no_file", "XC_functional")
-
- # def test_invalid_file(self):
- # self.assertRaises(RuntimeError, get_result, "errors/invalid_file", "XC_functional")
-
- # def test_invalid_run_type(self):
- # self.assertRaises(KeyError, get_result, "errors/invalid_run_type", "XC_functional")
-
- # def test_unknown_version(self):
- # get_result("errors/unknown_version", "XC_functional")
-
- # def test_unknown_input_keyword(self):
- # get_result("errors/unknown_input_keyword", "XC_functional")
-
- # def test_unknown_input_section(self):
- # get_result("errors/unknown_input_section", "XC_functional")
-
- # def test_unknown_input_section_parameter(self):
- # get_result("errors/unknown_input_section_parameter", "XC_functional")
-
-
-# #===============================================================================
-# class TestSCFConvergence(unittest.TestCase):
- # """Tests whether the convergence status and number of SCF step can be
- # parsed correctly.
- # """
-
- # def test_converged(self):
- # result = get_result("convergence/converged", "single_configuration_calculation_converged")
- # self.assertTrue(result)
-
- # def test_non_converged(self):
- # result = get_result("convergence/non_converged", "single_configuration_calculation_converged")
- # self.assertFalse(result)
-
-
-#===============================================================================
-# class TestSelfInteractionCorrectionMethod(unittest.TestCase):
- # """Tests that the self-interaction correction can be properly parsed.
- # """
-
- # def test_no(self):
- # sic = get_result("sic/no", "self_interaction_correction_method")
- # self.assertEqual(sic, "")
-
- # def test_ad(self):
- # sic = get_result("sic/ad", "self_interaction_correction_method")
- # self.assertEqual(sic, "SIC_AD")
-
- # def test_explicit_orbitals(self):
- # sic = get_result("sic/explicit_orbitals", "self_interaction_correction_method")
- # self.assertEqual(sic, "SIC_EXPLICIT_ORBITALS")
-
- # def test_mauri_spz(self):
- # sic = get_result("sic/mauri_spz", "self_interaction_correction_method")
- # self.assertEqual(sic, "SIC_MAURI_SPZ")
-
- # def test_mauri_us(self):
- # sic = get_result("sic/mauri_us", "self_interaction_correction_method")
- # self.assertEqual(sic, "SIC_MAURI_US")
-
-
-# #===============================================================================
-# class TestStressTensorMethods(unittest.TestCase):
- # """Tests that the stress tensor can be properly parsed for different
- # calculation methods.
- # """
- # def test_none(self):
- # get_results("stress_tensor/none", "section_stress_tensor")
-
- # def test_analytical(self):
- # results = get_results("stress_tensor/analytical", ["stress_tensor_method", "stress_tensor"])
- # method = results["stress_tensor_method"]
- # results["stress_tensor"]
- # self.assertEqual(method, "Analytical")
-
- # def test_numerical(self):
- # results = get_results("stress_tensor/numerical", ["stress_tensor_method", "stress_tensor"])
- # method = results["stress_tensor_method"]
- # results["stress_tensor"]
- # self.assertEqual(method, "Numerical")
-
- # def test_diagonal_analytical(self):
- # results = get_results("stress_tensor/diagonal_analytical", ["stress_tensor_method", "stress_tensor"])
- # method = results["stress_tensor_method"]
- # results["stress_tensor"]
- # self.assertEqual(method, "Diagonal analytical")
-
- # def test_diagonal_numerical(self):
- # results = get_results("stress_tensor/diagonal_numerical", ["stress_tensor_method", "stress_tensor"])
- # method = results["stress_tensor_method"]
- # results["stress_tensor"]
- # self.assertEqual(method, "Diagonal numerical")
-
-
-# # ===============================================================================
-# class TestGeoOptTrajFormats(unittest.TestCase):
-
- # def test_xyz(self):
-
- # result = get_result("geo_opt/geometry_formats/xyz", "atom_positions", optimize=True)
- # expected_start = convert_unit(
- # np.array([
- # [12.2353220000, 1.3766420000, 10.8698800000],
- # [12.4175624065, 2.2362390825, 11.2616392180],
- # [11.9271777126, 1.5723402996, 10.0115089094],
- # ]),
- # "angstrom"
- # )
- # expected_end = convert_unit(
- # np.array([
- # [12.2353220000, 1.3766420000, 10.8698800000],
- # [12.4957995882, 2.2307218433, 11.3354453867],
- # [11.9975764125, 1.5747996320, 10.0062529540],
- # ]),
- # "angstrom"
- # )
- # result_start = result[0,:,:]
- # result_end = result[-1,:,:]
- # self.assertTrue(np.array_equal(result_start, expected_start))
- # self.assertTrue(np.array_equal(result_end, expected_end))
-
- # def test_pdb(self):
- # result = get_result("geo_opt/geometry_formats/pdb", "atom_positions", optimize=True)
- # expected_start = convert_unit(
- # np.array([
- # [12.235, 1.377, 10.870],
- # [12.418, 2.236, 11.262],
- # [11.927, 1.572, 10.012],
- # ]),
- # "angstrom"
- # )
- # expected_end = convert_unit(
- # np.array([
- # [12.235, 1.377, 10.870],
- # [12.496, 2.231, 11.335],
- # [11.998, 1.575, 10.006],
- # ]),
- # "angstrom"
- # )
- # result_start = result[0,:,:]
- # result_end = result[-1,:,:]
- # self.assertTrue(np.array_equal(result_start, expected_start))
- # self.assertTrue(np.array_equal(result_end, expected_end))
-
- # def test_dcd(self):
- # result = get_result("geo_opt/geometry_formats/dcd", "atom_positions", optimize=True)
- # frames = result.shape[0]
- # self.assertEqual(frames, 7)
-
-
-# #===============================================================================
-# class TestGeoOptOptimizers(unittest.TestCase):
-
- # def test_bfgs(self):
- # result = get_result("geo_opt/bfgs", "geometry_optimization_method")
- # self.assertEqual(result, "bfgs")
-
- # def test_lbfgs(self):
- # result = get_result("geo_opt/lbfgs", "geometry_optimization_method")
- # self.assertEqual(result, "bfgs")
-
-
-# #===============================================================================
-# class TestGeoOptTrajectory(unittest.TestCase):
-
- # def test_each_and_add_last(self):
- # """Test that the EACH and ADD_LAST settings affect the parsing
- # correctly.
- # """
- # results = get_results("geo_opt/each")
-
- # single_conf = results["section_single_configuration_calculation"]
- # systems = results["section_system"]
-
- # i_conf = 0
- # for calc in single_conf.values():
- # system_index = calc["single_configuration_calculation_to_system_ref"][0]
- # system = systems[system_index]
- # pos = system["atom_positions"]
-
- # if i_conf == 0 or i_conf == 2 or i_conf == 4:
- # self.assertEqual(pos, None)
- # else:
- # pos = system["atom_positions"][0]
- # if i_conf == 1:
- # expected_pos = convert_unit(
- # np.array([
- # [12.2353220000, 1.3766420000, 10.8698800000],
- # [12.4618486015, 2.2314871691, 11.3335607388],
- # [11.9990227122, 1.5776813026, 10.0384213366],
- # ]),
- # "angstrom"
- # )
- # self.assertTrue(np.array_equal(pos, expected_pos))
- # if i_conf == 3:
- # expected_pos = convert_unit(
- # np.array([
- # [12.2353220000, 1.3766420000, 10.8698800000],
- # [12.4962705528, 2.2308411983, 11.3355758433],
- # [11.9975151486, 1.5746309898, 10.0054430868],
- # ]),
- # "angstrom"
- # )
- # self.assertTrue(np.array_equal(pos, expected_pos))
- # if i_conf == 5:
- # expected_pos = convert_unit(
- # np.array([
- # [12.2353220000, 1.3766420000, 10.8698800000],
- # [12.4958168364, 2.2307249171, 11.3354322532],
- # [11.9975556812, 1.5748088251, 10.0062793864],
- # ]),
- # "angstrom"
- # )
- # self.assertTrue(np.array_equal(pos, expected_pos))
-
- # if i_conf == 6:
- # expected_pos = convert_unit(
- # np.array([
- # [12.2353220000, 1.3766420000, 10.8698800000],
- # [12.4958164689, 2.2307248873, 11.3354322515],
- # [11.9975558616, 1.5748085240, 10.0062792262],
- # ]),
- # "angstrom"
- # )
- # self.assertTrue(np.array_equal(pos, expected_pos))
-
- # i_conf += 1
-
-
-# #===============================================================================
-# class TestMDEnsembles(unittest.TestCase):
-
- # @classmethod
- # def setUpClass(cls):
- # cls.pressure = convert_unit(
- # np.array([
- # -0.192828092559E+04,
- # -0.145371071470E+04,
- # -0.210098903760E+03,
- # 0.167260570313E+04,
- # 0.395562042841E+04,
- # 0.630374855942E+04,
- # 0.836906136786E+04,
- # 0.983216022830E+04,
- # 0.104711540465E+05,
- # 0.102444821550E+05,
- # 0.931695792434E+04,
- # ]),
- # "bar"
- # )
-
- # def test_nvt(self):
- # results = get_results("md/nvt", "section_run")
- # ensemble = results["ensemble_type"]
- # self.assertEqual(ensemble, "NVT")
-
- # def test_npt(self):
- # results = get_results("md/npt", "section_run")
- # ensemble = results["ensemble_type"]
- # self.assertEqual(ensemble, "NPT")
-
- # pressure = results["frame_sequence_pressure"]
- # self.assertTrue(np.array_equal(pressure, self.pressure))
-
- # pressure_stats = results["frame_sequence_pressure_stats"]
- # expected_pressure_stats = np.array([self.pressure.mean(), self.pressure.std()])
- # self.assertTrue(np.array_equal(pressure_stats, expected_pressure_stats))
-
- # simulation_cell = results["simulation_cell"]
- # expected_cell_start = convert_unit(
- # np.array(
- # [[
- # 6.0000000000,
- # 0.0000000000,
- # 0.0000000000,
- # ], [
- # 0.0000000000,
- # 6.0000000000,
- # 0.0000000000,
- # ], [
- # 0.0000000000,
- # 0.0000000000,
- # 6.0000000000,
- # ]]),
- # "angstrom"
- # )
- # expected_cell_end = convert_unit(
- # np.array(
- # [[
- # 5.9960617905,
- # -0.0068118798,
- # -0.0102043036,
- # ], [
- # -0.0068116027,
- # 6.0225574669,
- # -0.0155044063,
- # ], [
- # -0.0102048226,
- # -0.0155046726,
- # 6.0083072343,
- # ]]),
- # "angstrom"
- # )
- # self.assertEqual(simulation_cell.shape[0], 11)
- # self.assertTrue(np.array_equal(expected_cell_start, simulation_cell[0,:,:]))
- # self.assertTrue(np.array_equal(expected_cell_end, simulation_cell[-1,:,:]))
-
-
-# #===============================================================================
-# class TestElectronicStructureMethod(unittest.TestCase):
-
- # def test_mp2(self):
- # results = get_results("electronic_structure_method/mp2", "section_run")
- # result = results["electronic_structure_method"]
- # self.assertEqual(result, "MP2")
-
- # def test_dft_plus_u(self):
- # results = get_results("electronic_structure_method/dft_plus_u", "section_run")
- # result = results["electronic_structure_method"]
- # self.assertEqual(result, "DFT+U")
-
- # def test_rpa(self):
- # results = get_results("electronic_structure_method/rpa", "section_run")
- # result = results["electronic_structure_method"]
- # self.assertEqual(result, "RPA")
-
-
-#===============================================================================
-# class TestInputParser(unittest.TestCase):
- # """Tests that the parser can handle single-point calculations.
- # """
-
- # @classmethod
- # def setUpClass(cls):
- # cls.results = get_results("single_point", "section_run")
- # # cls.results.print_summary()
-
- # def test_x_cpmd_input_functional(self):
- # result = self.results["x_cpmd_input_DFT.FUNCTIONAL_options"]
- # self.assertEqual(result, "LDA")
-
- # def test_x_cpmd_input_cutoff(self):
- # result = self.results["x_cpmd_input_SYSTEM.CUTOFF_parameters"]
- # self.assertEqual(result, "70.0")
-
- # def test_x_cpmd_input_info(self):
- # result = self.results["x_cpmd_input_INFO_default_keyword"]
- # self.assertEqual(result, "isolated hydrogen molecule.\nsingle point calculation.")
-
- # def test_x_cpmd_input_atoms(self):
- # result = self.results["x_cpmd_input_ATOMS_default_keyword"]
- # self.assertEqual(result, "*H_MT_LDA.psp\nLMAX=S\n2\n4.371 4.000 4.000\n3.629 4.000 4.000")
-
- # def test_x_cpmd_input_optimize_wavefunction(self):
- # self.results["x_cpmd_section_input_CPMD.OPTIMIZE_WAVEFUNCTION"]
-
-
-#===============================================================================
-if __name__ == '__main__':
- suites = []
- suites.append(unittest.TestLoader().loadTestsFromTestCase(TestDFTEnergy))
- suites.append(unittest.TestLoader().loadTestsFromTestCase(TestDFTForce))
- suites.append(unittest.TestLoader().loadTestsFromTestCase(TestDFTGeoOpt))
- suites.append(unittest.TestLoader().loadTestsFromTestCase(TestXCFunctional))
-
- # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOpt))
- # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestInputParser))
- # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMD))
- # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMDTrajFormats))
- # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMDPrintSettings))
- # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestPeriodicity))
- # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestXCFunctional))
- alltests = unittest.TestSuite(suites)
- unittest.TextTestRunner(verbosity=0).run(alltests)
--
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