Reduce runtime of regtests, add missing regtests directories

cp2k · Sep 21, 2021 · 502f449 · 502f449
1 parent e622fd9
commit 502f449
Show file tree

Hide file tree

Showing 36 changed files with 148 additions and 178 deletions.
diff --git a/tests/QS/regtest-debug-1/TEST_FILES b/tests/QS/regtest-debug-1/TEST_FILES
@@ -7,6 +7,6 @@ h2o_dipole.inp                                        86      1e-05
 h2o_polar.inp                                         87      1e-05             0.164538039001E+02
 h2o_pdip.inp                                          86      1e-05             0.961018561809E+00
 h2o_periodic.inp                                      87      1e-05             0.139741440657E+02
-h2o_gga.inp                                           87      1e-05             0.163373158129E+02
-h2o_gapw.inp                                          87      1e-05             0.163449230086E+02
+h2o_gga.inp                                           87      1e-05             0.165143521103E+02
+h2o_gapw.inp                                          87      1e-05             0.170647717900E+02
 #EOF
diff --git a/tests/QS/regtest-debug-1/h2o_gapw.inp b/tests/QS/regtest-debug-1/h2o_gapw.inp
@@ -25,10 +25,10 @@
       &END
       &OUTER_SCF
          MAX_SCF  10
-         EPS_SCF 1.0E-7
+         EPS_SCF 1.0E-4
       &END
       MAX_SCF  10
-      EPS_SCF 1.0E-7
+      EPS_SCF 1.0E-4
     &END SCF
     &XC
       &XC_FUNCTIONAL PBE
@@ -43,7 +43,7 @@
   &END DFT
   &SUBSYS
     &CELL
-      ABC [angstrom] 6.0 6.0 6.0
+      ABC [angstrom] 4.0 4.0 4.0
       PERIODIC NONE
     &END
     &COORD

diff --git a/tests/QS/regtest-debug-1/h2o_gga.inp b/tests/QS/regtest-debug-1/h2o_gga.inp
@@ -25,10 +25,10 @@
       &END
       &OUTER_SCF
          MAX_SCF  10
-         EPS_SCF 1.0E-7
+         EPS_SCF 1.0E-4
       &END
       MAX_SCF  10
-      EPS_SCF 1.0E-7
+      EPS_SCF 1.0E-4
     &END SCF
     &XC
       &XC_FUNCTIONAL PBE
@@ -43,7 +43,7 @@
   &END DFT
   &SUBSYS
     &CELL
-      ABC [angstrom] 6.0 6.0 6.0
+      ABC [angstrom] 5.0 5.0 5.0
       PERIODIC NONE
     &END
     &COORD

diff --git a/tests/QS/regtest-debug-2/TEST_FILES b/tests/QS/regtest-debug-2/TEST_FILES
@@ -3,8 +3,8 @@
 # e.g. 0 means do not compare anything, running is enough
 #      1 compares the last total energy in the file
 #      for details see cp2k/tools/do_regtest
-h2o_lri.inp                                           87      1e-05             0.216331245542E+02
-h2o_pade_fd.inp                                       87      1e-05             0.164539007391E+02
+h2o_lri.inp                                           87      1e-05             0.219139762139E+02
+h2o_pade_fd.inp                                       87      1e-05             0.166348378051E+02
 h2o_hfx.inp                                           87      1e-05             0.155040875037E+02
 h2o_hfx_admm.inp                                      87      1e-05             0.151709407272E+02
 #EOF
diff --git a/tests/QS/regtest-debug-2/h2o_lri.inp b/tests/QS/regtest-debug-2/h2o_lri.inp
@@ -27,10 +27,10 @@
       &END
       &OUTER_SCF
          MAX_SCF  10
-         EPS_SCF 1.0E-7
+         EPS_SCF 1.0E-4
       &END
       MAX_SCF  10
-      EPS_SCF 1.0E-7
+      EPS_SCF 1.0E-4
     &END SCF
     &XC
       &XC_FUNCTIONAL PBE
@@ -45,7 +45,7 @@
   &END DFT
   &SUBSYS
     &CELL
-      ABC [angstrom] 6.0 6.0 6.0
+      ABC [angstrom] 5.0 5.0 5.0
       PERIODIC NONE
     &END
     &COORD

diff --git a/tests/QS/regtest-debug-2/h2o_pade_fd.inp b/tests/QS/regtest-debug-2/h2o_pade_fd.inp
@@ -26,10 +26,10 @@
       &END
       &OUTER_SCF
          MAX_SCF  10
-         EPS_SCF 1.0E-7
+         EPS_SCF 1.0E-5
       &END
       MAX_SCF  10
-      EPS_SCF 1.0E-7
+      EPS_SCF 1.0E-5
     &END SCF
     &XC
        &XC_FUNCTIONAL PADE
@@ -45,7 +45,7 @@
   &END DFT
   &SUBSYS
     &CELL
-      ABC [angstrom] 6.0 6.0 6.0
+      ABC [angstrom] 5.0 5.0 5.0
       PERIODIC NONE
     &END
     &COORD

diff --git a/tests/QS/regtest-debug-3/TEST_FILES b/tests/QS/regtest-debug-3/TEST_FILES
@@ -3,6 +3,6 @@
 # e.g. 0 means do not compare anything, running is enough
 #      1 compares the last total energy in the file
 #      for details see cp2k/tools/do_regtest
-h2o_pbe0.inp                                          87      1e-05             0.157066941183E+02
-h2o_pbe0_admm.inp                                     87      1e-05             0.159060491447E+02
+h2o_pbe0.inp                                          87      1e-05             0.154942790950E+02
+h2o_pbe0_admm.inp                                     87      1e-05             0.159299388421E+02
 #EOF
diff --git a/tests/QS/regtest-debug-3/h2o_pbe0.inp b/tests/QS/regtest-debug-3/h2o_pbe0.inp
@@ -15,6 +15,10 @@
       METHOD GPW
       EPS_DEFAULT 1.e-10
     &END QS
+    &MGRID
+      CUTOFF 200
+      REL_CUTOFF 30
+    &END MGRID
     &EFIELD
     &END
     &SCF
@@ -25,10 +29,10 @@
       &END
       &OUTER_SCF
          MAX_SCF  10
-         EPS_SCF 1.0E-7
+         EPS_SCF 1.0E-5
       &END
       MAX_SCF  10
-      EPS_SCF 1.0E-7
+      EPS_SCF 1.0E-5
     &END SCF
     &XC
       &XC_FUNCTIONAL PBE0
@@ -47,7 +51,7 @@
   &END DFT
   &SUBSYS
     &CELL
-      ABC [angstrom] 6.0 6.0 6.0
+      ABC [angstrom] 5.0 5.0 5.0
       PERIODIC NONE
     &END
     &COORD

diff --git a/tests/QS/regtest-debug-3/h2o_pbe0_admm.inp b/tests/QS/regtest-debug-3/h2o_pbe0_admm.inp
@@ -23,6 +23,10 @@
       EXCH_SCALING_MODEL NONE
       METHOD BASIS_PROJECTION
     &END
+    &MGRID
+      CUTOFF 150
+      REL_CUTOFF 30
+    &END MGRID
     &EFIELD
     &END
     &SCF
@@ -33,10 +37,10 @@
       &END
       &OUTER_SCF
          MAX_SCF  10
-         EPS_SCF 1.0E-7
+         EPS_SCF 1.0E-6
       &END
       MAX_SCF  100
-      EPS_SCF 1.0E-7
+      EPS_SCF 1.0E-6
     &END SCF
     &XC
       &XC_FUNCTIONAL PBE0
@@ -56,7 +60,7 @@
   &END DFT
   &SUBSYS
     &CELL
-      ABC [angstrom] 6.0 6.0 6.0
+      ABC [angstrom] 5.0 5.0 5.0
       PERIODIC NONE
     &END
     &COORD
@@ -71,13 +75,13 @@
     &KIND H
       BASIS_SET DZV-GTH-PADE
 #      BASIS_SET AUX_FIT DZV-GTH-PADE
-      BASIS_SET AUX_FIT FIT3
+      BASIS_SET AUX_FIT cFIT3
       POTENTIAL GTH-PADE-q1
     &END KIND
     &KIND O
       BASIS_SET DZVP-GTH-PADE
 #      BASIS_SET AUX_FIT DZVP-GTH-PADE
-      BASIS_SET AUX_FIT FIT3
+      BASIS_SET AUX_FIT cFIT3
       POTENTIAL GTH-PADE-q6
     &END KIND
   &END SUBSYS

diff --git a/tests/QS/regtest-double-hybrid-grad-numer/CH_pbe_mp2.inp b/tests/QS/regtest-double-hybrid-grad-numer/CH_pbe_mp2.inp
@@ -16,16 +16,20 @@
     UKS
     MULTIPLICITY  2
     &MGRID
-      CUTOFF     150
+      CUTOFF     100
       REL_CUTOFF  30
     &END MGRID
     &QS
       METHOD GPW
-      EPS_DEFAULT 1.0E-12
+      EPS_DEFAULT 1.0E-10
     &END QS
+    &POISSON
+      POISSON_SOLVER WAVELET
+      PERIODIC NONE
+    &END POISSON
     &SCF
       SCF_GUESS   ATOMIC
-      EPS_SCF     1.0E-6
+      EPS_SCF     1.0E-4
       MAX_SCF     100
     &END SCF
     &XC
@@ -62,7 +66,8 @@
   &END
   &SUBSYS
     &CELL
-      ABC [angstrom]  5.0 5.0 5.0
+      ABC [angstrom]  4.0 4.0 4.0
+      PERIODIC NONE
     &END CELL
     &KIND H
       BASIS_SET         DZVP-GTH

diff --git a/tests/QS/regtest-double-hybrid-grad-numer/TEST_FILES b/tests/QS/regtest-double-hybrid-grad-numer/TEST_FILES
@@ -1,3 +1,3 @@
 H2O_pbe_mp2.inp                                      11      4e-09            -17.498782649633270
-CH_pbe_mp2.inp                                       11      4e-09             -7.571550498563155
+CH_pbe_mp2.inp                                       11      4e-09             -7.566477296700439
 #EOF
diff --git a/tests/QS/regtest-double-hybrid-grad/CH_pbe_mp2.inp b/tests/QS/regtest-double-hybrid-grad/CH_pbe_mp2.inp
@@ -16,16 +16,16 @@
     UKS
     MULTIPLICITY  2
     &MGRID
-      CUTOFF     150
+      CUTOFF     100
       REL_CUTOFF  30
     &END MGRID
     &QS
       METHOD GPW
-      EPS_DEFAULT 1.0E-12
+      EPS_DEFAULT 1.0E-10
     &END QS
     &SCF
       SCF_GUESS   ATOMIC
-      EPS_SCF     1.0E-6
+      EPS_SCF     1.0E-5
       MAX_SCF     100
     &END SCF
     &XC
@@ -44,8 +44,8 @@
         &END
         &INTEGRALS
           &WFC_GPW
-            CUTOFF      50
-            REL_CUTOFF  20
+            CUTOFF      25
+            REL_CUTOFF  10
             EPS_FILTER  1.0E-12
             EPS_GRID    1.0E-8
           &END WFC_GPW
@@ -61,7 +61,7 @@
   &END
   &SUBSYS
     &CELL
-      ABC [angstrom]  5.0 5.0 5.0
+      ABC [angstrom]  4.0 4.0 4.0
     &END CELL
     &KIND H
       BASIS_SET         DZVP-GTH

diff --git a/tests/QS/regtest-double-hybrid-grad/TEST_FILES b/tests/QS/regtest-double-hybrid-grad/TEST_FILES
@@ -1,3 +1,3 @@
 H2O_pbe_mp2.inp                                      11      4e-09            -17.498782653670656
-CH_pbe_mp2.inp                                       11      4e-09             -7.571550498561366
+CH_pbe_mp2.inp                                       11      4e-09             -7.494305861278315
 #EOF
diff --git a/tests/QS/regtest-mp2-admm-grad-numer/CH_grad_admm_default.inp b/tests/QS/regtest-mp2-admm-grad-numer/CH_grad_admm_default.inp
@@ -32,7 +32,7 @@
     &END QS
     &POISSON
       POISSON_SOLVER WAVELET
-      PERIODIC XYZ
+      PERIODIC NONE
     &END POISSON
     &SCF
       SCF_GUESS   ATOMIC
@@ -88,7 +88,7 @@
   &SUBSYS
     &CELL
       ABC [angstrom]  4.0 4.0 4.0
-      PERIODIC XYZ
+      PERIODIC NONE
     &END CELL
     &KIND H
       BASIS_SET         DZVP-GTH

diff --git a/tests/QS/regtest-mp2-admm-grad-numer/H2O_grad_admm_default.inp b/tests/QS/regtest-mp2-admm-grad-numer/H2O_grad_admm_default.inp
@@ -30,11 +30,11 @@
     &END QS
     &POISSON
       POISSON_SOLVER WAVELET
-      PERIODIC XYZ
+      PERIODIC NONE
     &END POISSON
     &SCF
       SCF_GUESS   ATOMIC
-      EPS_SCF     1.0E-5
+      EPS_SCF     1.0E-4
       MAX_SCF     100
     &END SCF
     &XC
@@ -85,7 +85,7 @@
   &SUBSYS
     &CELL
       ABC [angstrom]  4.0 4.0 4.0
-      PERIODIC XYZ
+      PERIODIC NONE
     &END CELL
     &KIND H
       BASIS_SET         DZVP-GTH

diff --git a/tests/QS/regtest-mp2-admm-grad-numer/TEST_FILES b/tests/QS/regtest-mp2-admm-grad-numer/TEST_FILES
@@ -1,3 +1,3 @@
-CH_grad_admm_default.inp                              11      3e-08             -5.846358014461457
-H2O_grad_admm_default.inp                             11      3e-08            -16.967007387216288
+CH_grad_admm_default.inp                              11      3e-08             -5.868029710934223
+H2O_grad_admm_default.inp                             11      3e-08            -17.004795349291904
 #EOF
diff --git a/tests/QS/regtest-mp2-admm-grad/CH_grad_admm.inp b/tests/QS/regtest-mp2-admm-grad/CH_grad_admm.inp
@@ -36,7 +36,7 @@
     &END POISSON
     &SCF
       SCF_GUESS   ATOMIC
-      EPS_SCF     1.0E-3
+      EPS_SCF     1.0E-2
       MAX_SCF     100
     &END SCF
     &XC
@@ -70,8 +70,8 @@
           &WFC_GPW
             CUTOFF      25
             REL_CUTOFF  10
-            EPS_FILTER  1.0E-12
-            EPS_GRID    1.0E-8
+            EPS_FILTER  1.0E-6
+            EPS_GRID    1.0E-6
           &END WFC_GPW
         &END INTEGRALS
         MEMORY       1.00
@@ -85,7 +85,7 @@
   &END
   &SUBSYS
     &CELL
-      ABC [angstrom]  4.0 4.0 4.0
+      ABC [angstrom]  5.0 5.0 5.0
       PERIODIC XYZ
     &END CELL
     &KIND H

diff --git a/tests/QS/regtest-mp2-admm-grad/CH_grad_admm_none.inp b/tests/QS/regtest-mp2-admm-grad/CH_grad_admm_none.inp
@@ -84,7 +84,7 @@
   &END
   &SUBSYS
     &CELL
-      ABC [angstrom]  4.0 4.0 4.0
+      ABC [angstrom]  5.0 5.0 5.0
       PERIODIC XYZ
     &END CELL
     &KIND H