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BugFix for TPSS functional (only LDA version affected).

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svn-origin-rev: 16569
This commit is contained in:
Andreas Glöß 2016-02-01 16:49:26 +00:00
parent b2d9159270
commit 289aaed529
4 changed files with 9 additions and 8 deletions
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1
src/xc/xc_tpss.F
View file

@ -842,6 +842,7 @@ CONTAINS
t_s2norm_drho + 0.2e1_dp * t187 * t629 * A_s2 * t_s2norm_drho * t227&
- t622 * t625 * (0.2e1_dp * t615 * t_s2norm_drho + 0.4e1_dp * t630 &
* t_s2norm_drho)) * t637
ELSE
mbnorm_drho = Hnorm_drho
END IF
epsilon_cRevPKZBnorm_drho = Hnorm_drho + (0.53e0_dp * Hnorm_drho *&

8
tests/ATOM/regtest-1/TEST_FILES
View file

@ -13,8 +13,8 @@ At.inp 35 1e-12 -
Au.inp 35 1e-12 -19017.203789898376
Ba.inp 35 1e-12 -8135.267022793152
Be.inp 35 1e-12 -12.028666750855
Bi.inp 35 1e-12 -21538.492034720552
B.inp 35 4e-12 -24.642946499106
Bi.inp 35 1e-12 -21538.492056252682
B.inp 35 4e-12 -24.642996122824
Bk.inp 35 1e-12 -29092.102935137129
Br.inp 35 1e-12 -2573.230344502089
Ca.inp 35 1e-12 -36.624348718726
@ -66,8 +66,8 @@ N.inp 35 1e-12
No.inp 35 1e-12 -32781.062987846963
Np.inp 35 1e-12 -26324.227023421838
O.inp 35 1e-12 -74.916452218172
Os.inp 35 1e-12 -16293.593724177257
Pa.inp 35 1e-12 -25009.637613820174
Os.inp 35 1e-12 -16293.593739778924
Pa.inp 35 1e-12 -25009.637645804374
Pb.inp 35 1e-12 -19523.620036653581
Pd.inp 35 1e-12 -4937.941493761939
P.inp 35 1e-12 -341.025422074612

4
tests/QS/regtest-gapw/TEST_FILES
View file

@ -28,7 +28,7 @@ H2O-gapw-all_noortho.inp 1 1.0E-14
H2O-gapw-all_localize_noortho.inp 23 2e-09 7.0317611595
H2O-gapw-all_localize_crazy_noortho.inp 23 1.0E-14 7.0317611684
# TPSS functional
Be_GAPW.inp 1 7e-13 -14.78551249375846
Be_GAPW.inp 1 7e-13 -14.78558413889751
# Single atom isolated function
Na_atom.inp 1 5e-13 -154.80563524480456
#
@ -39,5 +39,5 @@ H2S-gapw-gop-ot.inp 1 3e-13 -11.25777226642027
# XRD total density output to file
xrd.inp 0
# TEST GAPW meta functional (buggy)
HF_gapw_TPSS.inp 1 1e-10 -100.48142743087494
HF_gapw_TPSS.inp 1 1e-10 -100.48142999322224
#EOF

4
tests/QS/regtest-gpw-2-2/TEST_FILES
View file

@ -5,9 +5,9 @@ H2O-meta_res1.inp 1 3e-14 -
H2O-meta_res2.inp 1 1.0E-14 -17.16019189138901
H2O-meta_res3.inp 1 3e-14 -17.16211383661781
# tpss
H2O-tpss.inp 1 2e-13 -34.47559200675199
H2O-tpss.inp 1 2e-13 -34.47564039699695
# tpss new input
H2O-tpss_new.inp 1 2e-13 -34.47559200675199
H2O-tpss_new.inp 1 2e-13 -34.47564039699695
# farming
farming.inp 0
#more checking on metadynamics RESTART