Fix PW92 functional : high-density limit starting at rs=0.5 (#891)

Replace vdW Functional regtest inputs using defaults Adjust regtests to new PW92 and default vdW functionals
cp2k · Apr 30, 2020 · 885f58d · 885f58d
1 parent 6415e23
commit 885f58d
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Showing 12 changed files with 27 additions and 151 deletions.
diff --git a/src/xc/xc_perdew_wang.fypp b/src/xc/xc_perdew_wang.fypp
@@ -114,7 +114,7 @@
       rsr = r*sr
       rr = r*r
 
-      IF (r < 1.0_dp) THEN
+      IF (r < 0.5_dp) THEN
 
          ! order 0 must always be calculated
          g(0) = c0(z)*LOG(r)-c1(z)+c2(z)*r*LOG(r)-c3(z)*r

diff --git a/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES b/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES
@@ -11,12 +11,12 @@ dftd3_t12.inp                                         33    1.0E-14
 dftd3_t13.inp                                         33    1.0E-14              -0.00045037056834
 dftd3_t14.inp                                         33    1.0E-14              -0.00022349123009
 #
-argon-vdW-DF1.inp                                      1      3e-13             -85.01056741077615
-argon-vdW-DF2.inp                                      1      2e-13             -85.17259771466482
-argon-vdW-DF-cx.inp                                    1      2e-13             -84.51209337687460
-argon-vdW-DF1-C09.inp                                  1      9e-14             -84.47124087399084
-argon-vdW-DF-optB88.inp                                1      2e-13             -84.80655410403895
-argon-vdW-DF-optPBE.inp                                1      2e-13             -84.80939078848478
-argon-vdW-DF2-b86r.inp                                 1      2e-13             -84.59933848151860
-argon-vdW-DF-cx0p.inp                                  1      2e-13             -42.28866253952499
+argon-vdW-DF1.inp                                      1      3e-13             -85.04054534686564
+argon-vdW-DF2.inp                                      1      2e-13             -85.20254545249301
+argon-vdW-DF-cx.inp                                    1      2e-13             -84.54205188160201
+argon-vdW-DF1-C09.inp                                  1      9e-14             -84.50117957597702
+argon-vdW-DF-optB88.inp                                1      2e-13             -84.83650261171786
+argon-vdW-DF-optPBE.inp                                1      2e-13             -84.83934531950288
+argon-vdW-DF2-b86r.inp                                 1      2e-13             -84.62927314670310
+argon-vdW-DF-cx0p.inp                                  1      2e-13             -42.30331559084088
 #EOF
diff --git a/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES b/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES
@@ -1,12 +1,12 @@
-argon05.inp                                            1      4e-13             -85.03330689863475
-argon06.inp                                            1      4e-13             -85.15930663357966
-argon07.inp                                            1      5e-13             -84.99398235205140
-argon08.inp                                            1      4e-13             -85.02799062154807
-argon09.inp                                            1      4e-13             -85.03363749232173
-argon10.inp                                            1      3e-13             -85.03362446785522
+argon05.inp                                            1      4e-13             -85.02754472902744
+argon06.inp                                            1      4e-13             -85.18920856557463
+argon07.inp                                            1      5e-13             -85.02497817793046
+argon08.inp                                            1      4e-13             -85.02306261370136
+argon09.inp                                            1      4e-13             -85.02787775596470
+argon10.inp                                            1      3e-13             -85.02786470424022
 argon11.inp                                            1      3e-13             -84.67837136853488
 argon12.inp                                            1      1e-12             -84.67843111943694
-argon13.inp                                            1      1e-06             -84.82011439120190
+argon13.inp                                            1      1e-06             -84.81673425573452
 argon14.inp                                            1      1e-12             -84.69943317947252
 # beef functional
 argon-beef.inp                                         1      4e-13             -42.46387625350550

diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon05.inp b/tests/QS/regtest-dft-vdw-corr-3/argon05.inp
@@ -19,25 +19,7 @@
       MAX_SCF 10
       EPS_SCF 1.0e-4
     &END SCF
-    &XC
-      &XC_FUNCTIONAL
-        &PBE
-          PARAMETRIZATION revPBE
-          SCALE_C 0.0
-        &END PBE
-        &VWN
-        &END VWN
-      &END XC_FUNCTIONAL
-      &vdW_POTENTIAL
-         DISPERSION_FUNCTIONAL NON_LOCAL
-         &NON_LOCAL
-           TYPE DRSLL
-           VERBOSE_OUTPUT
-           KERNEL_FILE_NAME vdW_kernel_table.dat
-           CUTOFF 40
-         &END NON_LOCAL
-      &END vdW_POTENTIAL
-    &END XC
+    @XCTYPE vdW-DF1
   &END DFT
   &SUBSYS
     &CELL

diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon06.inp b/tests/QS/regtest-dft-vdw-corr-3/argon06.inp
@@ -19,23 +19,7 @@
       MAX_SCF 2
       EPS_SCF 1.0e-4
     &END SCF
-    &XC
-      &XC_FUNCTIONAL
-        &LIBXC
-          FUNCTIONAL XC_GGA_X_RPW86
-        &END LIBXC
-        &PW92
-        &END PW92
-      &END XC_FUNCTIONAL
-      &vdW_POTENTIAL
-         DISPERSION_FUNCTIONAL NON_LOCAL
-         &NON_LOCAL
-           TYPE LMKLL
-           KERNEL_FILE_NAME vdW_kernel_table.dat
-           CUTOFF 40
-         &END NON_LOCAL
-      &END vdW_POTENTIAL
-    &END XC
+    @XCTYPE vdW-DF2
   &END DFT
   &SUBSYS
     &CELL

diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon07.inp b/tests/QS/regtest-dft-vdw-corr-3/argon07.inp
@@ -28,25 +28,7 @@
       MAX_SCF 2
       EPS_SCF 1.0e-4
     &END SCF
-    &XC
-      &XC_FUNCTIONAL
-        &PBE
-          PARAMETRIZATION revPBE
-          SCALE_C 0.0
-        &END PBE
-        &PW92
-        &END PW92
-      &END XC_FUNCTIONAL
-      &vdW_POTENTIAL
-         DISPERSION_FUNCTIONAL NON_LOCAL
-         &NON_LOCAL
-           TYPE DRSLL
-           VERBOSE_OUTPUT
-           KERNEL_FILE_NAME vdW_kernel_table.dat
-           CUTOFF 40
-         &END NON_LOCAL
-      &END vdW_POTENTIAL
-    &END XC
+    @XCTYPE vdW-DF1
   &END DFT
   &SUBSYS
     &CELL

diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon08.inp b/tests/QS/regtest-dft-vdw-corr-3/argon08.inp
@@ -20,25 +20,7 @@
       MAX_SCF 2
       EPS_SCF 1.0e-4
     &END SCF
-    &XC
-      &XC_FUNCTIONAL
-        &PBE
-          PARAMETRIZATION revPBE
-          SCALE_C 0.0
-        &END PBE
-        &VWN
-        &END VWN
-      &END XC_FUNCTIONAL
-      &vdW_POTENTIAL
-         DISPERSION_FUNCTIONAL NON_LOCAL
-         &NON_LOCAL
-           TYPE DRSLL
-           VERBOSE_OUTPUT
-           KERNEL_FILE_NAME vdW_kernel_table.dat
-           CUTOFF 40
-         &END NON_LOCAL
-      &END vdW_POTENTIAL
-    &END XC
+    @XCTYPE vdW-DF1
   &END DFT
   &SUBSYS
     &CELL

diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon09.inp b/tests/QS/regtest-dft-vdw-corr-3/argon09.inp
@@ -20,25 +20,7 @@
       MAX_SCF 2
       EPS_SCF 1.0e-4
     &END SCF
-    &XC
-      &XC_FUNCTIONAL
-        &PBE
-          PARAMETRIZATION revPBE
-          SCALE_C 0.0
-        &END PBE
-        &VWN
-        &END VWN
-      &END XC_FUNCTIONAL
-      &vdW_POTENTIAL
-         DISPERSION_FUNCTIONAL NON_LOCAL
-         &NON_LOCAL
-           TYPE DRSLL
-           VERBOSE_OUTPUT
-           KERNEL_FILE_NAME vdW_kernel_table.dat
-           CUTOFF 40
-         &END NON_LOCAL
-      &END vdW_POTENTIAL
-    &END XC
+    @XCTYPE vdW-DF1
   &END DFT
   &SUBSYS
     &CELL

diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon10.inp b/tests/QS/regtest-dft-vdw-corr-3/argon10.inp
@@ -20,25 +20,7 @@
       MAX_SCF 2
       EPS_SCF 1.0e-4
     &END SCF
-    &XC
-      &XC_FUNCTIONAL
-        &PBE
-          PARAMETRIZATION revPBE
-          SCALE_C 0.0
-        &END PBE
-        &VWN
-        &END VWN
-      &END XC_FUNCTIONAL
-      &vdW_POTENTIAL
-         DISPERSION_FUNCTIONAL NON_LOCAL
-         &NON_LOCAL
-           TYPE DRSLL
-           VERBOSE_OUTPUT
-           KERNEL_FILE_NAME vdW_kernel_table.dat
-           CUTOFF 40
-         &END NON_LOCAL
-      &END vdW_POTENTIAL
-    &END XC
+    @XCTYPE vdW-DF1
   &END DFT
   &SUBSYS
     &CELL

diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon13.inp b/tests/QS/regtest-dft-vdw-corr-3/argon13.inp
@@ -21,25 +21,7 @@
       MAX_SCF 10
       EPS_SCF 1.0e-4
     &END SCF
-    &XC
-      &XC_FUNCTIONAL
-        &PBE
-          PARAMETRIZATION revPBE
-          SCALE_C 0.0
-        &END PBE
-        &VWN
-        &END VWN
-      &END XC_FUNCTIONAL
-      &vdW_POTENTIAL
-         DISPERSION_FUNCTIONAL NON_LOCAL
-         &NON_LOCAL
-           TYPE DRSLL
-           VERBOSE_OUTPUT
-           KERNEL_FILE_NAME vdW_kernel_table.dat
-           CUTOFF 40
-         &END NON_LOCAL
-      &END vdW_POTENTIAL
-    &END XC
+    @XCTYPE vdW-DF1
   &END DFT
   &SUBSYS
     &CELL

diff --git a/tests/QS/regtest-gpw-1/TEST_FILES b/tests/QS/regtest-gpw-1/TEST_FILES
@@ -59,9 +59,9 @@ h2.t2.inp                                              1      5e-14            -
 # EV93 xc functional
 Li2-0-SCF-PBE.inp                                     53      2e-14            -3.4979477947377799
 Li2-1-nSCF-EV.inp                                     53      4e-14              -3.56444711606907
-Li2-2-nSCF-EV93.inp                                   53    1.0E-14              -3.88603502173859
-Li2-3-nSCF-EV93.inp                                   52    1.0E-14                 0.054495957291
-Li2-4-nSCF-EV93.inp                                   48    1.0E-14                -0.128988862489
+Li2-2-nSCF-EV93.inp                                   53    1.0E-14              -3.88884912686216
+Li2-3-nSCF-EV93.inp                                   52    1.0E-14                 0.054496680776
+Li2-4-nSCF-EV93.inp                                   48    1.0E-14                -0.128993904860
 # debug
 Ne_debug.inp                                           1      1e-13             -34.33457110273914
 # ghost md

diff --git a/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES b/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES
@@ -7,7 +7,7 @@ CH3-PBE0_TC.inp                                        1      1e-13
 CH4-HSE06.inp                                          1      2e-13              -8.07752172778367
 CH4-HSE06_2.inp                                        1      2e-13              -8.07752172778382
 CH4-HSE06_TC_2.inp                                     1      2e-13              -8.07752172778382
-CH4-rsLDA.inp                                          1      3e-13              -8.07559808317227
+CH4-rsLDA.inp                                          1      3e-13              -8.07876568953753
 CH4-PBE0.inp                                           1      2e-13              -8.07859057522359
 CH4-PBE0_TC.inp                                        1      2e-13              -8.06493647353886
 #EOF