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gCP potentials and Short range bond correction for vdW D3 method (general formula) (#417)

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* Short range bond correction for vdW D3 method, parameterize general formula

* gCP potentials input

* gCP energy/forces

* Debug forces

* gCP method

* Update to latest trunk version

* Adjust input interface

* Copyright banner and remove replicated file
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Juerg Hutter 2019-06-17 17:07:29 +02:00 • committed by GitHub
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&XC
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&HF
&SCREENING
EPS_SCHWARZ 1.0E-12
&END
&END
&vdW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3(BJ)
D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149
PARAMETER_FILE_NAME dftd3.dat
SHORT_RANGE_CORRECTION TRUE
SHORT_RANGE_CORRECTION_PARAMETERS 0.03 0.70 1.50 0.75
&END PAIR_POTENTIAL
&END vdW_POTENTIAL
&gcp_potential
GLOBAL_PARAMETERS 0.1290 1.1549 1.1763 1.1526
DELTA_ENERGY H 0.04240
DELTA_ENERGY He 0.02832
DELTA_ENERGY Li 0.17787
DELTA_ENERGY Be 0.17160
DELTA_ENERGY B 0.22424
DELTA_ENERGY C 0.27995
DELTA_ENERGY N 0.35791
DELTA_ENERGY O 0.47901
DELTA_ENERGY F 0.63852
DELTA_ENERGY Ne 0.83235
DELTA_ENERGY Na 1.11411
DELTA_ENERGY Mg 1.27115
DELTA_ENERGY Al 1.44695
DELTA_ENERGY Si 1.61098
DELTA_ENERGY P 1.76661
DELTA_ENERGY S 1.98823
DELTA_ENERGY Cl 2.22845
DELTA_ENERGY Ar 2.48796
DELTA_ENERGY K 0.37425
DELTA_ENERGY Ca 0.46097
DELTA_ENERGY Sc 0.44489
DELTA_ENERGY Ti 0.40499
DELTA_ENERGY V 0.37841
DELTA_ENERGY Cr 0.37344
DELTA_ENERGY Mn 0.36125
DELTA_ENERGY Fe 0.36001
DELTA_ENERGY Co 0.36293
DELTA_ENERGY Ni 0.24380
DELTA_ENERGY Cu 0.40530
DELTA_ENERGY Zn 0.39651
DELTA_ENERGY Ga 0.35002
DELTA_ENERGY Ge 0.34578
DELTA_ENERGY As 0.34953
DELTA_ENERGY Se 0.36731
DELTA_ENERGY Br 0.38201
DELTA_ENERGY Kr 0.39971
&END GCP_POTENTIAL
&END XC