Added some functionals #904

PeterKraus · 2018-01-29T09:39:55Z

Description

Added and tested the following functionals. For the last two, unfortunately no bench value is provided.

           Functional:            libxc :      rob    qchem
Comparison    SOGGA11:   -76.3720792686 :      nan 3.84e-05 
Comparison  SOGGA11-X:   -76.3569745367 :      nan 1.10e-05 
Comparison      M06-L:   -76.3766432198 :      nan 1.95e-06 
Comparison     MN12-L:   -76.3109178757 :      nan 3.84e-05 
Comparison     MN15-L:   -76.3001901669 :      nan 5.49e-06 
Comparison       MN15:   -76.3017521834 :      nan      nan 
Comparison    PBE0-DH:   -76.1613318950 :      nan      nan

Added worker functions for SCAN family of functionals, however without XC_MGGA_C_SCAN (which is available in LibXC 3.0.1) they won't work - commented out.

See http://forum.psicode.org/t/libxc-density-functionals/589/

This reverts commit 90f81b7.

hokru · 2018-01-29T09:52:59Z

Unfortunately, SCAN doesn't work with LibXC 3.0.1, either. #863

dgasmith

This looks great, thank you. Can you add tests for the new functionals as well? I believe we have the nice new dft-custom-mgga/ and dft-custom-dhdf/ tests to add to from @hokru.

dgasmith · 2018-02-01T16:22:31Z

psi4/driver/procrouting/dft_funcs/hyb_superfuncs.py

@@ -239,7 +232,6 @@ def build_hf3c_superfunctional(name, npoints, deriv, restricted):
    sup.allocate()
    return (sup, ('HF3C', '-d3bj'))

-


There should be two spaces between these functions. Can you format your files with YAPF (pip install yapf)?

PeterKraus · 2018-02-01T17:57:29Z

@dgasmith, is just the Ne test enough? I don't have ORCA, but I have access to G09.D01 (SOGGA, SOGGA11-X, M06-L, MN12-L) and a colleague of mine has G16 (MN15, MN15-L and PBE0-DH), that should be good enough.

dgasmith

Neon is good with me, typically any issues can be found in these easy test cases to help you find mixing errors. Anything systematic usually occurs in the DFT tech itself which is reasonably well tested.

hokru · 2018-02-02T12:45:00Z

tests/dft-custom-dhdf/input.dat

@@ -87,6 +93,13 @@ compare_values(-0.062529936, e_mp2, 5,  'Ne: PWPB95_PT2')   #TEST
 compare_values(-128.920706595202, edhdf, 5,  'Ne: PWPB95')   #TEST
 clean()

+edhdf = energy('pbe0-dh')


Does it fail already for the SCF part, or at the MP2 part?
Your G16 test has frozen-core is on for the MP2 part, which is actually recommended for DHDFs. But my test has it globally off. Maybe that is the reason the test fails? The RI-MP2 error should be small enough.

Already the DFT reference energy fails. I am a bit at a loss as to why this is. I've checked the original paper and the handy reference table from Q-Chem [1] and I think I set it up correctly, but apparently not...

[1] http://www.q-chem.com/qchem-website/manual/qchem44_manual/sect-DFT.html

Attached out file from the current version (frozen core set to true).
dhdf.txt

I used the cc-pVTZ basis set for the DHDF tests to reproduce values from a publication. The other tests used cc-pVDZ. My bad for the confusion, sorry.
PSI4 should be much closer with the correct basis ;-). If you check my PBE values in dft-custom-gga, you can see that only TM reproduces the PSI4 values to the 5th decimal. ORCA and Gaussian deviate a bit. Very sensitive to the constants used, i think.

This comparison with ORCA passes:
https://gist.github.com/hokru/fd97a2cc67404be4a8835925c06616a4

OK I see. I need to learn how to read. The DSD-BLYP is also with FC=TRUE already, so I'll just lump them together.

PeterKraus · 2018-02-02T17:44:43Z

This should be all.

loriab

Looking good, thanks for the functionals!

loriab · 2018-02-02T18:01:03Z

psi4/driver/qcdb/dashparam.py

        'm062x'       : {'s6': 1.0,  's8': 0.00 , 'sr6': 1.619, 'alpha6': 14.0},
        'm06hf'       : {'s6': 1.0,  's8': 0.00 , 'sr6': 1.446, 'alpha6': 14.0},
+        'm06-l'       : {'s6': 1.0,  's8': 0.00 , 'sr6': 1.581, 'alpha6': 14.0},
        'm06l'        : {'s6': 1.0,  's8': 0.00 , 'sr6': 1.581, 'alpha6': 14.0},


Looks like some duplicates m06l and m062x probably from when I copied over Grimme's parameter tables. Since these are now actually hooked up to fctls with - keys, go ahead and remove the duplicates.

loriab · 2018-02-02T18:22:45Z

tests/dft-custom-mgga/ref_outputs/g09_m06l.ref

+ REACH OF DESTRUCTION.  MEN ARE MORTAL; BUT IDEAS 
+ ARE IMMORTAL.
+                              -- WALTER LIPPMANN
+ Job cpu time:       0 days  0 hours  0 minutes 14.0 seconds.


This program can be sensitive. It'd be good to remove the "Job cpu time" lines from the output files. And you may want to zip these files. And if you're not the license holder, you may want to make sure the license holder is ok with posting the files.

loriab · 2018-02-02T18:28:19Z

tests/dft-custom-dhdf/input.dat

+compare_values(-128.882490613961, edhdf, 6,  'Ne: DSD-BLYP')   #TEST
+clean()
+
+edhdf = energy('pbe0-dh')


In definition above says pbe0-dh is disabled, and it is disabled in the superfuncs dict. Yet testing it here. Is there an inconsistency or how does this work?

- removed timing info - prepended version name

loriab

Looks great and ready to go for my part. We just need to check something, and I don't want this to get inadvertently merged in the meantime.

dgasmith

Thanks for the new functionals and tests!

Peter Kraus and others added 5 commits December 5, 2017 13:52

Modified libxc to be compiled from upstream

90f81b7

Added some functionals

025b500

Merge branch 'master' into functionals.

af8340e

Tidied up for PR.

adb11fb

Revert "Modified libxc to be compiled from upstream"

452be74

This reverts commit 90f81b7.

jturney approved these changes Jan 29, 2018

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dgasmith reviewed Feb 1, 2018

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YAPF-ized.

b0331f1

Added tests for G09.D01 functionals: SOGGA, SOGGA11-X, M06-L, MN12-L.

d95ffac

dgasmith approved these changes Feb 1, 2018

View reviewed changes

Added tests for MN15 and MN15-L. Test for PBE0-DH fails.

cba97ce

hokru reviewed Feb 2, 2018

View reviewed changes

pk added 2 commits February 2, 2018 18:41

Fixed PBE0-DH test

b6acb96

Tightened checks for other functionals.

ba84b0a

loriab reviewed Feb 2, 2018

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pk added 3 commits February 2, 2018 20:09

Tidied up Gaussian test cases:

dc39cdd

- removed timing info - prepended version name

Enabled pbe0-dh as test against ORCA passes.

2c5b33d

Removed duplicate dashparams. Minnesota functionals are with "-".

2db8b06

loriab requested changes Feb 2, 2018

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loriab approved these changes Feb 3, 2018

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dgasmith approved these changes Feb 3, 2018

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dgasmith merged commit d74df95 into psi4:master Feb 3, 2018

PeterKraus deleted the functionals branch February 11, 2018 14:50

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

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Added some functionals #904

Added some functionals #904

PeterKraus commented Jan 29, 2018

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PeterKraus Feb 2, 2018

PeterKraus Feb 2, 2018

hokru Feb 2, 2018

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		@@ -239,7 +232,6 @@ def build_hf3c_superfunctional(name, npoints, deriv, restricted):
		sup.allocate()
		return (sup, ('HF3C', '-d3bj'))

Added some functionals #904

Added some functionals #904

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PeterKraus commented Jan 29, 2018

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