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Merge pull request #1066 from loriab/fexp

fluorine 6-311G polarization
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loriab committed Jul 3, 2018
2 parents e015af2 + 290db5d commit 72c30b536201a25171fa6426c8f319e2abdbb1cb
Showing with 169,647 additions and 1,526 deletions.
  1. +2 −1 README.md
  2. +8 −0 doc/sphinxman/source/manage_git.rst
  3. +1 −0 external/common/lapack/FindMathOpenMP.cmake
  4. +1 −1 psi4/share/psi4/basis/6-311g_2d_.gbs
  5. +1 −1 psi4/share/psi4/basis/6-311g_2d_2p_.gbs
  6. +1 −1 psi4/share/psi4/basis/6-311g_2d_p_.gbs
  7. +1 −1 psi4/share/psi4/basis/6-311g_2df_.gbs
  8. +1 −1 psi4/share/psi4/basis/6-311g_2df_2p_.gbs
  9. +1 −1 psi4/share/psi4/basis/6-311g_2df_2pd_.gbs
  10. +1 −1 psi4/share/psi4/basis/6-311g_2df_p_.gbs
  11. +1 −1 psi4/share/psi4/basis/6-311pg_2d_.gbs
  12. +1 −1 psi4/share/psi4/basis/6-311pg_2d_2p_.gbs
  13. +1 −1 psi4/share/psi4/basis/6-311pg_2d_p_.gbs
  14. +1 −1 psi4/share/psi4/basis/6-311pg_2df_.gbs
  15. +1 −1 psi4/share/psi4/basis/6-311pg_2df_2p_.gbs
  16. +1 −1 psi4/share/psi4/basis/6-311pg_2df_2pd_.gbs
  17. +1 −1 psi4/share/psi4/basis/6-311pg_2df_p_.gbs
  18. +1 −1 psi4/share/psi4/basis/6-311ppg_2d_.gbs
  19. +1 −1 psi4/share/psi4/basis/6-311ppg_2d_2p_.gbs
  20. +1 −1 psi4/share/psi4/basis/6-311ppg_2d_p_.gbs
  21. +1 −1 psi4/share/psi4/basis/6-311ppg_2df_.gbs
  22. +1 −1 psi4/share/psi4/basis/6-311ppg_2df_2p_.gbs
  23. +1 −1 psi4/share/psi4/basis/6-311ppg_2df_2pd_.gbs
  24. +1 −1 psi4/share/psi4/basis/6-311ppg_2df_p_.gbs
  25. +11 −0 psi4/share/psi4/basis/NOTES
  26. +1 −1 psi4/share/psi4/basis/primitives/polarization-6311g-_2d_.gbs
  27. +1 −1 psi4/share/psi4/basis/primitives/polarization-6311g-_2d_2p_.gbs
  28. +1 −1 psi4/share/psi4/basis/primitives/polarization-6311g-_2d_2p_.gbs_precorrected
  29. +1 −1 psi4/share/psi4/basis/primitives/polarization-6311g-_2d_p_.gbs
  30. +1 −1 psi4/share/psi4/basis/primitives/polarization-6311g-_2df_.gbs
  31. +1 −1 psi4/share/psi4/basis/primitives/polarization-6311g-_2df_2p_.gbs
  32. +1 −1 psi4/share/psi4/basis/primitives/polarization-6311g-_2df_2pd_.gbs
  33. +1 −1 psi4/share/psi4/basis/primitives/polarization-6311g-_2df_p_.gbs
  34. +28 −0 samples/sapt-sf1/input.dat
  35. +36 −0 samples/sapt-sf1/test.in
  36. +1,130 −801 tests/dft-custom-dhdf/output.ref
  37. +1,155 −508 tests/dft-custom-mgga/output.ref
  38. +2,155 −0 tests/dft-smoke/output.ref
  39. +1,655 −0 tests/dftd3/dft-bench-interaction/output.ref
  40. +2,689 −0 tests/dftd3/dft-bench-ionization/output.ref
  41. +1,061 −0 tests/fcidump/output.ref
  42. +473 −0 tests/gcp/dft-custom-hybrid/output.ref
  43. +363 −0 tests/mints-benchmark/output.ref
  44. +264 −0 tests/mints-helper/output.ref
  45. +450 −0 tests/mints10/output.ref
  46. +155 −0 tests/mints12/output.ref
  47. +6,985 −0 tests/opt-irc-3/output.ref
  48. +1 −1 tests/psi4numpy/cphf/input.py
  49. +229 −0 tests/psi4numpy/cphf/output.ref
  50. +2 −0 tests/psi4numpy/dfmp2/input.py
  51. +2 −0 tests/psi4numpy/fci/input.py
  52. +558 −0 tests/psi4numpy/fci/output.ref
  53. +2 −0 tests/psi4numpy/rhf-gradient/input.py
  54. +2 −0 tests/psi4numpy/rhf/input.py
  55. +31 −183 tests/psi4numpy/rhf/output.ref
  56. +2 −0 tests/python/3-index-transforms/input.py
  57. +1,274 −0 tests/python/3-index-transforms/output.ref
  58. +2 −0 tests/python/cc54/input.py
  59. +725 −0 tests/python/cc54/output.ref
  60. +2 −0 tests/python/memdfjk/input.py
  61. +76 −0 tests/python/memdfjk/output.ref
  62. +2 −0 tests/python/mints13/input.py
  63. +2 −0 tests/python/mints2/input.py
  64. +226 −0 tests/python/mints2/output.ref
  65. +1 −0 tests/python/mints9/input.py
  66. +389 −0 tests/python/mints9/output.ref
  67. +141,955 −0 tests/python/vibanalysis/output.ref
  68. +486 −0 tests/pywrap-align-chiral/output.ref
  69. +171 −0 tests/pywrap-align/output.ref
  70. +158 −0 tests/pywrap-bfs/output.ref
  71. +3,004 −0 tests/sapt-compare/output.ref
  72. +811 −0 tests/sapt-dft-lrc/output.ref
  73. +2 −3 tests/sapt-sf1/input.dat
  74. +412 −0 tests/scf-response1/output.ref
  75. +470 −0 tests/scf-upcast-custom-basis/output.ref
@@ -9,6 +9,7 @@
<a href="http://www.psicode.org"> <img src="https://img.shields.io/badge/home-Psi4-5077AB.svg" /></a>
<a href="http://psicode.org/psi4manual/master/index.html"> <img src="https://img.shields.io/badge/docs-latest-5077AB.svg" /></a>
<a href="https://anaconda.org/psi4/psi4"> <img src="https://anaconda.org/psi4/psi4/badges/installer/conda.svg" /></a>
<a href="http://psicode.org/psi4manual/master/introduction.html#supported-systems">_<img src="https://img.shields.io/badge/python-2.7%2C%203.5%2C%203.6-blue.svg" /></a>
<a href="https://opensource.org/licenses/LGPL-3.0"> <img src="https://img.shields.io/github/license/psi4/psi4.svg" /></a>
<a href="http://makeapullrequest.com"> <img src="https://img.shields.io/badge/PRs-welcome-brightgreen.svg" /></a>
<br><br>
@@ -42,7 +43,7 @@ strives to be friendly to both users and developers.
* **Anaconda** https://anaconda.org/psi4 (binary available for Linux, Mac, and WSL Windows [![Binstar Badge](https://anaconda.org/psi4/psi4/badges/downloads.svg)](https://anaconda.org/psi4/psi4) ) [instructions](http://psicode.org/psi4manual/master/conda.html#how-to-install-a-psi4-binary-with-the-psi4conda-installer-download-site)
* **CodeCov** Test case coverage for quicktests. [![codecov](https://codecov.io/gh/psi4/psi4/branch/master/graph/badge.svg)](https://codecov.io/gh/psi4/psi4)
* **CodeCov** Test case coverage for quicktests. [![codecov](https://codecov.io/gh/psi4/psi4/branch/master/graph/badge.svg)](https://codecov.io/gh/psi4/psi4) (More like 70% -- we'll get this back soon.)
* **Interested Developers** http://psicode.org/developers.php (welcome to fork psi4/psi4 and follow [GitHub contribution procedure](http://psicode.org/psi4manual/master/build_obtaining.html#faq-githubworkflow))
@@ -323,3 +323,11 @@ First, what's happening? ``sys.path`` (where modules can be imported from in pyt
The way around this is to move the python file you're running to any other directory. Or, within the file, do ``sys.path.insert(0, {objdir}/stage/{prefix}/lib/{pymod_lib_dir}``.
How to find tests without output.ref
------------------------------------
Ideally, each new test or much-altered test should add its own
``output.ref``. When that doesn't happen, this command helps. ::
find tests/ -mindepth 1 -maxdepth 1 -type d '!' -exec test -e "{}/output.ref" ";" -print
@@ -77,6 +77,7 @@ if (${isMKL} MATCHES "MKL")
if (APPLE)
set(_MathOpenMP_LIB_NAMES "iomp5")
else()
# https://stackoverflow.com/questions/25986091/telling-gcc-to-not-link-libgomp-so-it-links-libiomp5-instead
set(_MathOpenMP_LIB_NAMES "iomp5;-Wl,--as-needed")
endif()
find_omp_libs("MathOpenMP" ${_MathOpenMP_LIB_NAMES})
@@ -192,7 +192,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
****
@@ -200,7 +200,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
****
@@ -203,7 +203,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
****
@@ -202,7 +202,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -216,7 +216,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -214,7 +214,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -213,7 +213,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -214,7 +214,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
SP 1 1.00
@@ -222,7 +222,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
SP 1 1.00
@@ -225,7 +225,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
SP 1 1.00
@@ -224,7 +224,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -238,7 +238,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -236,7 +236,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -235,7 +235,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -206,7 +206,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
SP 1 1.00
@@ -212,7 +212,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
SP 1 1.00
@@ -215,7 +215,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
SP 1 1.00
@@ -216,7 +216,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -226,7 +226,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -222,7 +222,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -225,7 +225,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -2,6 +2,17 @@
*******************************************************************************
Monday, July 2, 2018 -- LAB
[40] Following reports by @rainli323, investigation by @mdav2 in
psi4/psi4#1058, and advice from from @bennybp that EMSL was probably
right since 3.5 (2d) is double 1.75 (d), changed Fluorine tighter
d-shell exponent from 2.396 --> 3.5.
*******************************************************************************
*******************************************************************************
Friday, April 27, 2018 -- PK
[39] The Jansen basis sets added in [33] are polarisation consistent, as
@@ -51,7 +51,7 @@ D 1 1.00
****
F 0
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
****
@@ -59,7 +59,7 @@ D 1 1.00
****
F 0
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
****
@@ -56,7 +56,7 @@ D 1 1.00
****
F 0
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
****
@@ -61,7 +61,7 @@ D 1 1.00
****
F 0
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
****
@@ -60,7 +60,7 @@ F 1 1.00
****
F 0
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -74,7 +74,7 @@ F 1 1.00
****
F 0
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -72,7 +72,7 @@ F 1 1.00
****
F 0
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -71,7 +71,7 @@ F 1 1.00
****
F 0
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -0,0 +1,28 @@
#! Tests the Psi4 SF-SAPT code
molecule dimer {
# Set the spin of A
0 2
Li 0.00 0.00 0.00
--
# Set the spin of B
0 2
H 0.000 0.00 10.00
symmetry c1
units bohr
}
set {
basis cc-pVDZ
scf_type pk
e_convergence 1e-8
d_convergence 1e-8
reference rohf
}
energy("SF-SAPT")
for k, v in compare_dict.items():
@@ -0,0 +1,36 @@
#! Tests the Psi4 SF-SAPT code
molecule dimer {
# Set the spin of A
0 2
Li 0.00 0.00 0.00
--
# Set the spin of B
0 2
H 0.000 0.00 10.00
symmetry c1
units bohr
}
set {
basis cc-pVDZ
scf_type pk
e_convergence 1e-8
d_convergence 1e-8
reference rohf
}
compare_dict = { #TEST
"SAPT ELST ENERGY": -0.02368051, #TEST
"SAPT EXCH ENERGY": 0.14186858, #TEST
"SAPT EXCH10(S^2),HIGHSPIN ENERGY": 0.14186858, #TEST
"SAPT EXCH10(S^2),DIAGONAL ENERGY": 0.00010209, #TEST
"SAPT EXCH10(S^2),OFF-DIAGONAL ENERGY": 0.14176648, #TEST
} #TEST
energy("SF-SAPT")
for k, v in compare_dict.items():
compare_values(v / 1000.0, psi4.get_variable(k), 6, k) # TEST
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