Permalink
Browse files

Merge pull request #1213 from loriab/nist

CODATA 2014
  • Loading branch information...
dgasmith committed Sep 29, 2018
2 parents ba98fb7 + 53e9dde commit ce75f8174f01538063dde07d5900bed967fc8dbd
Showing with 2,212 additions and 1,329 deletions.
  1. +1 −1 doc/sphinxman/document_physconst.pl
  2. +7 −7 doc/sphinxman/source/conf.py.in
  3. +362 −26 psi4/driver/constants/physconst.py
  4. +363 −27 psi4/driver/qcdb/physconst.py
  5. +2 −3 psi4/driver/qcdb/pytest/test_mints4.py
  6. +12 −6 psi4/driver/qcdb/pytest/test_to_string.py
  7. +903 −1,046 psi4/include/psi4/masses.h
  8. +377 −36 psi4/include/psi4/physconst.h
  9. +1 −1 tests/castup1/input.dat
  10. +1 −1 tests/cbs-delta-energy/input.dat
  11. +1 −1 tests/cbs-xtpl-energy/input.dat
  12. +1 −1 tests/cbs-xtpl-freq/input.dat
  13. +1 −1 tests/cbs-xtpl-gradient/input.dat
  14. +1 −1 tests/cbs-xtpl-opt/input.dat
  15. +3 −3 tests/cbs-xtpl-wrapper/input.dat
  16. +1 −1 tests/cc10/input.dat
  17. +2 −2 tests/cc13b/input.dat
  18. +5 −5 tests/cc4/input.dat
  19. +5 −5 tests/cc4a/input.dat
  20. +5 −5 tests/cc9a/input.dat
  21. +1 −1 tests/cepa1/input.dat
  22. +1 −1 tests/cepa2/input.dat
  23. +1 −1 tests/cfour/dfmp2-1/input.dat
  24. +1 −1 tests/ci-multi/input.dat
  25. +1 −1 tests/ci-property/input.dat
  26. +1 −1 tests/cisd-h2o+-0/input.dat
  27. +1 −1 tests/cisd-h2o+-1/input.dat
  28. +1 −1 tests/cisd-h2o+-2/input.dat
  29. +1 −1 tests/cisd-h2o-clpse/input.dat
  30. +1 −1 tests/cisd-sp-2/input.dat
  31. +1 −1 tests/cisd-sp/input.dat
  32. +4 −2 tests/cubeprop-esp/input.dat
  33. +1 −1 tests/dcft1/input.dat
  34. +1 −1 tests/dcft2/input.dat
  35. +1 −1 tests/dcft3/input.dat
  36. +7 −7 tests/dcft4/input.dat
  37. +10 −10 tests/dcft8/input.dat
  38. +2 −2 tests/dcft9/input.dat
  39. +1 −1 tests/dfmp2-1/input.dat
  40. +3 −3 tests/dfmp2-2/input.dat
  41. +1 −1 tests/dfmp2-ecp/input.dat
  42. +1 −1 tests/dfscf-bz2/input.dat
  43. +22 −20 tests/dft-bench-ionization/input.dat
  44. +8 −6 tests/dftd3/dft-bench-ionization/input.dat
  45. +1 −1 tests/erd/scf5/input.dat
  46. +1 −1 tests/fci-tdm-2/input.dat
  47. +1 −1 tests/fci-tdm/input.dat
  48. +1 −1 tests/fnocc2/input.dat
  49. +1 −1 tests/fsapt-allterms/input.dat
  50. +1 −1 tests/fsapt1/input.dat
  51. +1 −1 tests/ghosts/input.dat
  52. +1 −1 tests/isapt1/input.dat
  53. +1 −1 tests/isapt2/input.dat
  54. +2 −2 tests/mcscf1/input.dat
  55. +2 −2 tests/mcscf2/input.dat
  56. +1 −1 tests/mcscf3/input.dat
  57. +2 −2 tests/mints2/input.dat
  58. +4 −2 tests/mints3/input.dat
  59. +1 −1 tests/mints4/input.dat
  60. +1 −1 tests/mints6/input.dat
  61. +1 −1 tests/mints8/input.dat
  62. +3 −3 tests/mom/input.dat
  63. +1 −1 tests/mp2-property/input.dat
  64. +2 −2 tests/mpn-bh/input.dat
  65. +4 −4 tests/props2/input.dat
  66. +2 −2 tests/props3/input.dat
  67. +3 −3 tests/psi4numpy/rhf-gradient/input.py
  68. +9 −9 tests/psi4numpy/rhf-hessian/input.py
  69. +3 −3 tests/psithon1/input.dat
  70. +2 −2 tests/pytest/test_addons.py
  71. +3 −3 tests/pytest/test_psi4.py
  72. +2 −2 tests/python/mints2/input.py
  73. +1 −1 tests/pywrap-db3/input.dat
  74. +1 −1 tests/pywrap-molecule/input.dat
  75. +1 −1 tests/rasci-c2-active/input.dat
  76. +1 −1 tests/rasci-h2o/input.dat
  77. +1 −1 tests/sad1/input.dat
  78. +1 −1 tests/sapt1/input.dat
  79. +2 −2 tests/scf-bs/input.dat
  80. +2 −2 tests/scf-ecp/input.dat
  81. +1 −1 tests/scf-property/input.dat
  82. +2 −2 tests/scf1/input.dat
  83. +1 −1 tests/scf2/input.dat
  84. +1 −1 tests/scf3/input.dat
  85. +4 −4 tests/scf4/input.dat
  86. +1 −1 tests/scf5/input.dat
  87. +1 −1 tests/simint/scf5/input.dat
  88. +3 −3 tests/stability1/input.dat
  89. +1 −1 tests/stability2/input.dat
  90. +1 −1 tests/tu5-sapt/input.dat
  91. +1 −1 tests/v2rdm_casscf/v2rdm1/input.dat
  92. +1 −1 tests/zaptn-nh2/input.dat
@@ -74,7 +74,7 @@ sub read_file {
printf RSTOUT " | %-23s | %-20s | %-100s |\n", "Label", "Value", "Description";
printf RSTOUT " +=%23s=+=%20s=+=%100s=+\n", ('=' x 23), ('=' x 20), ('=' x 100);
while(<PHYSCONST>){
next unless /\s*#define\s+pc_(\w+)\s+([-Ee0-9.]+)\s+\/\*-(.*)-\*\//;
next unless /\s*#define\s+pc_(\w+)\s+([-+Ee0-9.]+)\s+\/\*-(.*)-\*\//;
my $Var = $1;
my $Val = $2;
my $Comment = $3;
@@ -44,9 +44,9 @@ import sys, os
# If extensions (or modules to document with autodoc) are in another directory,
# add these directories to sys.path here. If the directory is relative to the
# documentation root, use os.path.abspath to make it absolute, like shown here.
sys.path.insert(0, os.path.abspath('@psi4_BINARY_DIR@/stage/@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@@PYMOD_INSTALL_LIBDIR@/psi4/driver')) # for qcdb for db
sys.path.insert(0, os.path.abspath('@psi4_BINARY_DIR@/stage/@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@@PYMOD_INSTALL_LIBDIR@'))
#sys.path.insert(0, os.path.abspath('@psi4_BINARY_DIR@/stage/@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@/psi4'))
sys.path.insert(0, os.path.abspath('@psi4_BINARY_DIR@/stage/@CMAKE_INSTALL_LIBDIR@@PYMOD_INSTALL_LIBDIR@/psi4/driver')) # for qcdb for db
sys.path.insert(0, os.path.abspath('@psi4_BINARY_DIR@/stage/@CMAKE_INSTALL_LIBDIR@@PYMOD_INSTALL_LIBDIR@'))
#sys.path.insert(0, os.path.abspath('@psi4_BINARY_DIR@/stage/@CMAKE_INSTALL_LIBDIR@/psi4'))
#sys.path.insert(0, os.path.abspath('@psi4_SOURCE_DIR@/psi4/driver/'))
sys.path.insert(0, os.path.abspath('@psi4_SOURCE_DIR@/psi4/share/psi4/databases/'))
sys.path.insert(0, os.path.abspath('@psi4_SOURCE_DIR@/plugins/'))
@@ -397,10 +397,10 @@ extlinks = {'source': ('https://github.com/psi4/psi4/blob/master/%s', 'psi4/'
'srcdb': ('https://github.com/psi4/psi4/blob/master/psi4/share/psi4/databases/%s.py', '') }
# Example configuration for intersphinx: refer to the Python standard library.
intersphinx_mapping = {'python': ('http://docs.python.org/3.6', None),
'numpy': ('http://docs.scipy.org/doc/numpy/', None),
'scipy': ('http://docs.scipy.org/doc/scipy/reference/', None),
'matplotlib': ('http://matplotlib.sourceforge.net/', None),
intersphinx_mapping = {'python': ('https://docs.python.org/3.7', None),
'numpy': ('https://docs.scipy.org/doc/numpy/', None),
'scipy': ('https://docs.scipy.org/doc/scipy/reference/', None),
'matplotlib': ('https://matplotlib.org/', None),
#'psi4.core': ('http://psicode.org/psi4manual/master/', None),
}

Large diffs are not rendered by default.

Oops, something went wrong.

Large diffs are not rendered by default.

Oops, something went wrong.
@@ -9,7 +9,7 @@ def test_mints4():
#! to the same fragment or not. Note that the Cartesian specification must come before the ZMatrix entries
#! because the former define absolute positions, while the latter are relative.
refENuc = 268.617178206572646
refENuc = 268.6171792624
refGEOM = \
[[ 0.710500000000, -0.794637665924, -1.230622098778],
@@ -75,8 +75,7 @@ def test_scf4():
import math
refENuc = [
9.785885838936569, 9.780670106434425, 8.807297255042920, 8.802603095790996, 8.006633868220828,
8.002366450719077
9.78588587740, 9.780670144878629, 8.807297289661147, 8.802603130390768, 8.006633899691952, 8.002366482173423
]
# Define the points on the potential energy surface using standard Python list functions
@@ -16,19 +16,22 @@
CoH2
Co 0.000000000000 0.000000000000 0.000000000000
H 2.000000000000 0.000000000000 0.000000000000
H -2.000000000000 -0.000000000000 0.000000000000"""
H -2.000000000000 -0.000000000000 0.000000000000
"""
ans1_ang = """3
CoH2
Co 0.000000000000 0.000000000000 0.000000000000
H 1.058354417180 0.000000000000 0.000000000000
H -1.058354417180 -0.000000000000 0.000000000000"""
H -1.058354417180 -0.000000000000 0.000000000000
"""
ans1c_ang = """3
CoH2
59Co 0.00000000 0.00000000 0.00000000
1H 1.05835442 0.00000000 0.00000000
1H_other -1.05835442 -0.00000000 0.00000000"""
1H_other -1.05835442 -0.00000000 0.00000000
"""
#subject2 = """
#Co 0 0 0
@@ -69,18 +72,21 @@
CoH2
Co 0.000000000000 0.000000000000 0.000000000000
@H 2.000000000000 0.000000000000 0.000000000000
H -2.000000000000 0.000000000000 0.000000000000"""
H -2.000000000000 0.000000000000 0.000000000000
"""
ans2_ang = """3
CoH2
Co 0.000000000000 0.000000000000 0.000000000000
Gh(1) 1.058354417180 0.000000000000 0.000000000000
H -1.058354417180 0.000000000000 0.000000000000"""
H -1.058354417180 0.000000000000 0.000000000000
"""
ans2c_ang = """2
CoH2
Co 0.000000000000 0.000000000000 0.000000000000
H -1.058354417180 0.000000000000 0.000000000000"""
H -1.058354417180 0.000000000000 0.000000000000
"""
def test_toxyz_1a():
Oops, something went wrong.

0 comments on commit ce75f81

Please sign in to comment.