From 289aaed5298ba6494b8d2d59219bafcb4f74ade6 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Andreas=20Gl=C3=B6=C3=9F?= Date: Mon, 1 Feb 2016 16:49:26 +0000 Subject: [PATCH] BugFix for TPSS functional (only LDA version affected). svn-origin-rev: 16569 --- src/xc/xc_tpss.F | 1 + tests/ATOM/regtest-1/TEST_FILES | 8 ++++---- tests/QS/regtest-gapw/TEST_FILES | 4 ++-- tests/QS/regtest-gpw-2-2/TEST_FILES | 4 ++-- 4 files changed, 9 insertions(+), 8 deletions(-) diff --git a/src/xc/xc_tpss.F b/src/xc/xc_tpss.F index d59ab038cf..b55de516b6 100644 --- a/src/xc/xc_tpss.F +++ b/src/xc/xc_tpss.F @@ -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 *& diff --git a/tests/ATOM/regtest-1/TEST_FILES b/tests/ATOM/regtest-1/TEST_FILES index f889e0f1f1..9694416e59 100644 --- a/tests/ATOM/regtest-1/TEST_FILES +++ b/tests/ATOM/regtest-1/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-gapw/TEST_FILES b/tests/QS/regtest-gapw/TEST_FILES index abec17ed65..5871d0b38c 100644 --- a/tests/QS/regtest-gapw/TEST_FILES +++ b/tests/QS/regtest-gapw/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-gpw-2-2/TEST_FILES b/tests/QS/regtest-gpw-2-2/TEST_FILES index 93c75c8a99..fe9b1c51f9 100644 --- a/tests/QS/regtest-gpw-2-2/TEST_FILES +++ b/tests/QS/regtest-gpw-2-2/TEST_FILES @@ -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