additional XC superfunctionals #877

hokru · 2017-12-06T13:50:30Z

Description

Defines couple new XC functionals in the driver and adds few D3BJ parameters

Todos

Notable points that this PR has either accomplished or will accomplish.

User-Facing for Release Notes
- Double-Hybrids: B2GPPLYP, PWPB95, PTPSS, DSD-BLYP
- hybrid-GGAs: PW6B95
- mega-GGAs: TPSS, revTPSS
- GGAs: mPWPW
- tests
- adding of some reference outputs
- clean-up
- praying libxc 4.0 switch does not break the tweaking options.
Developer notes/issues
- tests put into dft-custom-gga/mgga/hybrid/dhdf
  supersedes a number of older tests (removed only from CMakeLists.txt):
  -dft-dsd + dft-pbe0-2 moved into dft-custom-dhdf
  -dft-dldf moved into dft-custom-mgga
- new tests for mgga_ms0/1/2 based on libxc test data.
- incomplete dft-custom-hybrid test: missing wpbe, wpbe0, b5050lyp

Status

Ready to go

loriab · 2017-12-06T18:14:40Z

Thanks! Yes, a single test file will be fine (unless multiple is more convenient for you). Just make a dir in /tests/, copy in a CMakeLists.txt from another test and modify at least the name. Then add your new dir name to the long list in /tests/CMakeLists.txt. Model on any of the dft tests and feel free to check in output files from other programs into the test directory for future consultation. If you're trying to do anything that isn't obvious, just post. Are you on the slack channel?

dgasmith · 2017-12-06T18:28:03Z

I think what we need to do is organize the non-XC custom functionals into a series of tests like tests/test-custom-gga where all of the custom functionals that we build in gga_superfuncs.py should be there. Similar folders for hybrid/double hybrid. Right now its kind of scattered all over the place. If you could start your tests in that manner it would be very helpful. This could be a good project for a new-dev to clean up.

@susilehtola One more example why we need access to parameters in LibXC.

dgasmith · 2017-12-06T18:31:13Z

Also @hokru you might want to check out the tests/libxc folder for a list of tests and see if your new functionals are present. We need to hook this up to long tests at some point as well.

@bwb314 At some point you added many DFT LibXC tests against Q-Chem that missed the rebasing and was finally closed here. Do you still have these tests that we can add to Psi4?

susilehtola · 2017-12-07T10:00:26Z

@dgasmith bad example, since these should go in libxc proper ;)

hokru · 2017-12-07T10:20:14Z

@susilehtola @dgasmith They should maybe be included, yes, but exposing functional parameters to the python layer is a dream for functional development in general!

susilehtola · 2017-12-07T10:24:57Z

@hokru as if the world needs more functionals :P

susilehtola · 2018-01-09T16:10:46Z

psi4/driver/procrouting/dft_funcs/gga_superfuncs.py

+    d_pw6=-(bt-beta)/(X_FACTOR_C*X2S*X2S)
+    f_pw6=1.0e-6/(X_FACTOR_C*X2S**expo_pw6)
+    pw6.set_tweak([a_pw6,b_pw6, c_pw6, d_pw6, f_pw6, alpha_pw6, expo_pw6])
+    sup.add_x_functional(pw6)


Looks like lines 232-263 can be replaced by

sup.add_x_functional(core.LibXCFunctional('XC_GGA_X_MPW91', restricted))

yes, but this custom mPWPW was basically just a test to understand what i need to do to modified pw91 for pwpb95. It will be removed. Further below is the mPWPW build using exactly what you suggest.

hokru · 2018-01-12T14:12:14Z

I think what we need to do is organize the non-XC custom functionals into a series of tests like tests/test-custom-gga where all of the custom functionals that we build in gga_superfuncs.py should be there.

I added tests this way. I still want to add some reference outputs.

Are you on the slack channel?

I am not, I also don't see it mentioned anywhere? I can join if that helps.

dgasmith

Thanks for all of these changes. Starting to look really good!

dgasmith · 2018-01-13T20:55:02Z

psi4/driver/procrouting/dft_funcs/double_hyb_superfuncs.py

    sup.set_c_alpha(1.0)
    sup.set_c_os_alpha(0.46)
-    sup.set_c_ss_alpha(0.43)
+    sup.set_c_ss_alpha(0.40)


Hmm, was this always wrong? It doesn't seem to flip a test.

dsd-blyp was commented out. So i guess something was up.

Ah ok, good to know it was never live :)

IIRC, the SCS DH plus variants were alive c. beta3. Chris Cook had charge of them, as he was trying out the different -D parameterizations. Then SCS DH were disabled for years after DH were reformed. If there was any uncertainty, esp. in -D parameters, I? didn't uncomment them after the libxc reform. Glad the dust has settled on some of these DSD variations, and thanks for sorting them out, @hokru.

dgasmith · 2018-01-13T20:55:41Z

psi4/driver/procrouting/dft_funcs/double_hyb_superfuncs.py

@@ -32,7 +32,6 @@

 from psi4 import core


Can you run YAPF over this file and other python ones you have touched? You can install it with pip.

dgasmith · 2018-01-13T20:57:46Z

psi4/driver/procrouting/dft_funcs/double_hyb_superfuncs.py

+   # Tab in, trailing newlines
+   sup.set_description('    PWPB95  SOS Double Hybrid XC Functional\n')
+   # Tab in, trailing newlines
+   sup.set_citation('    L. Goerigk, S.Grimme JCTC 7, 291-309, 2011 \n')


Can you we use "J. Chem. Theory Comput" instead of JCTC to keep ISO 4 consistency.

dgasmith · 2018-01-13T20:58:53Z

psi4/driver/procrouting/dft_funcs/gga_superfuncs.py

+    # No spaces, keep it short and according to convention
+    sup.set_name('mPWPW')
+    sup.set_description('    mPWPW GGA Exchange-Correlation Functional\n')
+    sup.set_citation('    Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664 \n')


Extraneous semicolon here I think. We also want to keep consistent vol/page/year for citations.

dgasmith · 2018-01-13T20:59:46Z

psi4/driver/procrouting/dft_funcs/hyb_superfuncs.py

+   # Tab in, trailing newlines
+   sup.set_description('    PW6B95 Hybrid-meta XC Functional\n')
+   # Tab in, trailing newlines
+   sup.set_citation('   Zhao and Truhlar, J Phys Chem A., 109, 25, 2005, 5656-5667 \n')


Ditto on vol/page/year.

dgasmith · 2018-01-13T21:00:57Z

psi4/driver/procrouting/dft_funcs/mgga_superfuncs.py

+    # No spaces, keep it short and according to convention
+    sup.set_name('tpss')
+    sup.set_description('    TPSS Meta-GGA XC Functional\n')
+    sup.set_citation('   J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria Phys. Rev. Lett. 91 146401, 2003   \n')


Comma missing between vol/page and extra lines at end.

dgasmith · 2018-01-13T21:02:17Z

psi4/driver/procrouting/dft_funcs/mgga_superfuncs.py

+    # => User-Customization <= #
+
+    # No spaces, keep it short and according to convention
+    sup.set_name('tpss')


Names should be upper case to match other (applies to all new funcs). Very surprised this doesn't come from LibXC, looks like they only give TPSSh.

Well, that's one of the open questions about libxc standards that hasn't really been addressed. I think opinions vary, but so do functionals. TPSSh could follow other ab initio (non-fitted) functionals like most LDAs and GGAs and some meta-GGAs and have a separate exchange part and correlation part.

dgasmith · 2018-01-13T21:04:36Z

tests/dft-custom-gga/input.dat

+for func in ggalist[:]:
+  edft = energy(func)
+  label=func.upper()
+  val=float(ggaval[func])


Can be replaced with:

for func, val in ggaval.items(): edft = energy(func) ...

The ggalist can be removed.

hokru · 2018-01-15T13:43:36Z

I added your requested changes @dgasmith, including running yapf. I did all my planned changes. Pending further review this is ready to go, i think.

dgasmith

Awesome! Thanks for all of new functionals and testing infrastructure.

dgasmith · 2018-01-15T16:31:58Z

@psi4/maintainers Lets get a few more eyes on this.

loriab

Looks great! Thanks for all the ref outputs from other codes.

loriab · 2018-01-15T19:32:33Z

tests/dft-custom-hybrid/input.dat

+#          "wpbe0"    : build_wpbe0_superfunctional,
+#          "b5050lyp" : build_b5050lyp_superfunctional,
+
+psi4.core.set_output_file("output.dat", False)


Are these output file resets leftovers or still doing something?

I took it initially from the libxc test. Wasn't sure if i needed to use it. Just delete them?

Yes, delete them. That libxc is a psiapi test masquerading as psithon. Yours are normal psithon.

ah ok! Will do so.

loriab · 2018-01-15T19:36:36Z

tests/dft-custom-mgga/input.dat

+
+edft = energy('dldf+d09')
+val = -153.8046388583318276   #TEST
+compare_values(val, edft, 8, "dlDF+D09 (2009 +D correction)")  #TEST


Are ref val coming from psi runs of this input file? If so, the ref value only good to ~6 decimal places (default e_conv for energy), so checking to 8 won't be reliable. If this is the case, need to generate the val with e_/d_conv 10 or so, save that to val, then set e_/d_conv to 8 in this file, and continue checking to 8.

All dldf related lines are copy & paste from the individual test (dft-dldf). Unknown to me when the ref values were generated.

Ok, then we'll leave the ref as-is. May have to turn down the number of decimal places in test case in future.

loriab · 2018-01-16T16:29:42Z

@dgasmith and @bwb314, the libxc test case looks like the one mentioned #877 (comment) . Is it, or does that still need to be added?

dgasmith · 2018-01-17T16:03:17Z

@loriab They are a different kind of test, there may be some overlap however.

hokru added 5 commits December 21, 2017 09:40

initial changes

124cba9

tweaking PW91 for libxc

d3cc31f

found PMPB95 typo

244a647

typos

e7bbc53

adapting new syntax in LibXCfunctional

515a2a4

hokru force-pushed the more_functionals branch from cfe974c to 515a2a4 Compare December 21, 2017 11:56

hokru added 4 commits December 21, 2017 19:05

custom double-hybrid test suite: dft-custom-dhdf

1cb45c9

initial test suites for custom DFT functionals: GGA, MGGA, Hybrids)

45fd037

only some hybrids tests missing now

6edad5c

cleaning

2c1119a

susilehtola reviewed Jan 9, 2018

View reviewed changes

hokru added 3 commits January 12, 2018 14:17

added citation; remove custom_mpwpw test

2c8efd1

adding gga&hyb reference outputs

b98ed5c

non-ascii character; cmake details for tests

a1c2ce4

dgasmith reviewed Jan 13, 2018

View reviewed changes

various dft reference outputs; file formatting

7ab954f

dgasmith approved these changes Jan 15, 2018

View reviewed changes

robertodr approved these changes Jan 15, 2018

View reviewed changes

loriab approved these changes Jan 15, 2018

View reviewed changes

removing output file resets from tests

da15491

jturney approved these changes Jan 17, 2018

View reviewed changes

dgasmith merged commit 43b5ac2 into psi4:master Jan 17, 2018

loriab added this to the Psi4 1.2 milestone Apr 13, 2018

dgasmith mentioned this pull request Apr 13, 2018

Psi4 1.2 Release Notes #959

Closed

hokru deleted the more_functionals branch October 18, 2018 22:14

additional XC superfunctionals #877

additional XC superfunctionals #877

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hokru commented Dec 6, 2017 • edited Loading

Description

Todos

Status

loriab commented Dec 6, 2017

dgasmith commented Dec 6, 2017

dgasmith commented Dec 6, 2017

susilehtola commented Dec 7, 2017

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hokru commented Jan 15, 2018

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loriab commented Jan 16, 2018

dgasmith commented Jan 17, 2018

hokru commented Dec 6, 2017 •

edited

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