added water dimer and Ade-Thy vdW complex as tests for xTB

cp2k · Mar 19, 2019 · 6fa337f · 6fa337f
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diff --git a/tests/xTB/regtest-1/AdeThyvdW.inp b/tests/xTB/regtest-1/AdeThyvdW.inp
@@ -0,0 +1,64 @@
+&GLOBAL
+  PROJECT     ATvdW
+  RUN_TYPE    DEBUG
+  PRINT_LEVEL DEBUG
+&END GLOBAL
+&FORCE_EVAL
+  &DFT
+    &QS
+      METHOD xTB
+      EPS_DEFAULT 1.0e-12
+      &xTB
+        DO_EWALD FALSE
+      &END xTB
+    &END QS
+    &SCF
+      SCF_GUESS MOPAC
+      MAX_SCF   200
+      EPS_SCF   1.0e-7
+    &END SCF
+  &END DFT
+  &SUBSYS
+    &CELL
+      ABC 10.0 10.0 10.0
+      PERIODIC NONE
+    &END CELL
+    &COORD
+      UNIT bohr
+      N         0.50895326694657        5.30038424989435       -1.35986625957072
+      N        -3.11070198576921        3.78314599104519        0.13928223161901
+      N        -3.03766129019718       -0.14399126128698        4.50514642574015
+      N         1.30852892666789        0.26048335034401        4.23730831439120
+      N         3.43514978110494        2.99562368707570        1.34865436739275
+      N         2.03049915553780       -0.90233569342817       -3.97480259837361
+      N        -2.20180286439803       -0.77129680843223       -2.97503795992877
+      H        -2.68336953054574       -1.76987075832618        5.42818024105466
+      H        -4.61719991133303       -0.15014850409903        3.43937567393824
+      H         5.16589622622287        0.67110833246188        3.94332701499197
+      H         1.70351996199752        6.18693841185432       -2.54191549458430
+      H         4.39255659503273       -3.28390962505963       -1.93003924454426
+      H         1.07593394120696       -4.31274297149895        3.23935949478431
+      H        -0.69998713657251       -6.61674623653502        1.60153661640964
+      H         2.64094455031519       -6.46847699195599        1.20564747224929
+      H        -3.08170643725820        6.35263834093378       -2.92754798010038
+      H        -3.88859450020431        0.12090896703402       -3.10947033083975
+      H         3.48928584712010       -0.16701104120300       -4.95691823002062
+      C         0.54851323019426       -3.53190912033974       -0.67423860764339
+      C         0.92573227512336       -5.35854853912321        1.46271392989616
+      C        -1.13478883379383        2.76021152089430        1.50501959344063
+      C         1.14648606540598        3.68781406642258        0.54450224196416
+      C         3.35807749179562        1.30843133787735        3.20528070338362
+      C        -1.99493248735697       -2.54553301109504       -1.04809475571529
+      C        -0.98549855934465        0.94672050705266        3.42357068841669
+      C         2.44920644798147       -2.66457793938611       -2.12733301117397
+      C        -0.27448571173084        0.22735441917144       -4.38504019553516
+      C        -2.07364701813779        5.26720317420882       -1.53084510657494
+      O        -0.54955933733688        1.94884562419689       -5.86692530733674
+      O        -3.84534815867614       -3.13071347869391        0.17917007227213
+    &END COORD
+  &END SUBSYS
+&END FORCE_EVAL
+&DEBUG
+  DEBUG_FORCES     .TRUE.
+  STOP_ON_MISMATCH .FALSE.
+&END DEBUG
diff --git a/tests/xTB/regtest-1/TEST_FILES b/tests/xTB/regtest-1/TEST_FILES
@@ -15,4 +15,6 @@ h2o-atprop.inp                             1    1.0E-12            -185.18224318
 h2o-atprop0.inp                            1    1.0E-12            -187.45499307089042
 si_geo.inp                                 1    1.0E-12             -14.55675190171168
 si_kp.inp                                  1    1.0E-12             -14.75429924999847
+h2o_dimer.inp                              1    1.0E-12             -11.54506384653360
+AdeThyvdW.inp                              1    1.0E-12             -58.89501887523129
 #EOF
diff --git a/tests/xTB/regtest-1/h2o_dimer.inp b/tests/xTB/regtest-1/h2o_dimer.inp
@@ -0,0 +1,44 @@
+&GLOBAL
+  PROJECT     WaterDimer
+  RUN_TYPE    DEBUG
+  PRINT_LEVEL DEBUG
+&END GLOBAL
+&FORCE_EVAL
+  &DFT
+    &QS
+      METHOD xTB
+      EPS_DEFAULT 1.0e-12
+      &xTB
+        DO_EWALD FALSE
+      &END xTB
+    &END QS
+    &SCF
+      SCF_GUESS MOPAC
+      MAX_SCF   200
+      EPS_SCF   1.0e-7
+    &END SCF
+    &PRINT
+      &MO
+        EIGENVALUES
+      &END MO
+    &END PRINT
+  &END DFT
+  &SUBSYS
+    &CELL
+      ABC 10.0 10.0 10.0
+      PERIODIC NONE
+    &END CELL
+    &COORD
+      UNIT bohr
+      O        -3.04199500181513       -0.24214003254736        0.00000554304386
+      O         2.42678178394041        0.25434643589818        0.00000193078253
+      H        -1.24278357467135        0.08031063038246       -0.00000630765923
+      H        -3.83888180438040        1.38422361491940       -0.00000174113844
+      H         2.84843789645690       -0.73836886176897       -1.45538523208327
+      H         2.84844070046958       -0.73837178688373        1.45538580705456
+    &END COORD
+  &END SUBSYS
+&END FORCE_EVAL
+&DEBUG
+  DEBUG_FORCES        .TRUE.
+&END DEBUG