grid: Move tests from LIBTEST into QS/regtest-grid

cp2k · Mar 13, 2021 · 424cee8 · 424cee8
1 parent dc07142
commit 424cee8
Show file tree

Hide file tree

Showing 10 changed files with 275 additions and 8 deletions.
diff --git a/tests/LIBTEST/TEST_FILES b/tests/LIBTEST/TEST_FILES
@@ -33,8 +33,4 @@ test_eri_mme_performance.inp                           0
 test_minimax.inp                                       0
 test_shg_integrals_01.inp                              0
 test_shg_integrals_02.inp                              0
-grid_ref_backend_ortho.inp                             1      2e-14             -21.04944231395059
-grid_validate_ortho.inp                                1      2e-14             -21.04944231395059
-grid_ref_backend_nonortho.inp                          1      1e-12             -18.04976254476928
-grid_validate_nonortho.inp                             1      1e-12             -18.04976254476928
 #EOF
diff --git a/tests/QS/regtest-grid/Ar_non-ortho_grid_auto.inp b/tests/QS/regtest-grid/Ar_non-ortho_grid_auto.inp
@@ -0,0 +1,70 @@
+!
+! derived from ../QS/regtest-nonortho/graphite3.inp
+!
+&FORCE_EVAL
+  METHOD Quickstep
+  &DFT
+    POTENTIAL_FILE_NAME GTH_POTENTIALS
+    ! BASIS_SET_FILE_NAME BASIS_MOLOPT
+    BASIS_SET_FILE_NAME GTH_BASIS_SETS
+    &MGRID
+      ! CUTOFF 150
+      CUTOFF 100
+      &RS_GRID
+         DISTRIBUTION_TYPE DISTRIBUTED
+      &END
+      &RS_GRID
+         DISTRIBUTION_TYPE DISTRIBUTED
+         DISTRIBUTION_LAYOUT -1 2 -1
+      &END
+    &END MGRID
+    &QS
+      EPS_DEFAULT 1.0E-4
+      ! EPS_DEFAULT 1.0E-12
+      EXTRAPOLATION PS
+      EXTRAPOLATION_ORDER 2
+    &END QS
+    &SCF
+      SCF_GUESS ATOMIC
+      EPS_SCF 1.0E-6
+      ! MAX_SCF 30
+      MAX_SCF 3
+      &OT
+        PRECONDITIONER FULL_ALL
+        ENERGY_GAP 0.01
+      &END
+      ! &OUTER_SCF
+      !   EPS_SCF 1.0E-6
+      ! &END
+    &END SCF
+    &XC
+      &XC_FUNCTIONAL PADE
+      &END XC_FUNCTIONAL
+    &END XC
+  &END DFT
+  &SUBSYS
+    &CELL
+      A 1.22800000 -2.12695839  0.00000000
+      B 1.22800000  2.12695839  0.00000000
+      C 0.00000000  0.00000000  6.69600000
+    &END CELL
+    &COORD
+C    0.00000000  0.00000000  1.67400000
+C    0.00000000  0.00000000  5.02200000
+C    1.22800000  0.70898613  1.67400000
+C    1.22800000 -0.70898613  5.02200000
+    &END COORD
+    &KIND C
+      ! BASIS_SET DZVP-MOLOPT-SR-GTH
+      BASIS_SET SZV-GTH
+      POTENTIAL GTH-PADE-q4
+    &END KIND
+  &END SUBSYS
+&END FORCE_EVAL
+&GLOBAL
+  &GRID
+    BACKEND AUTO
+  &END GRID
+  PROJECT Ar_non-ortho_grid_auto
+  PRINT_LEVEL MEDIUM
+&END GLOBAL
diff --git a/tests/QS/regtest-grid/Ar_non-ortho_grid_dgemm.inp b/tests/QS/regtest-grid/Ar_non-ortho_grid_dgemm.inp
@@ -0,0 +1,71 @@
+!
+! derived from ../QS/regtest-nonortho/graphite3.inp
+!
+&FORCE_EVAL
+  METHOD Quickstep
+  &DFT
+    POTENTIAL_FILE_NAME GTH_POTENTIALS
+    ! BASIS_SET_FILE_NAME BASIS_MOLOPT
+    BASIS_SET_FILE_NAME GTH_BASIS_SETS
+    &MGRID
+      ! CUTOFF 150
+      CUTOFF 100
+      &RS_GRID
+         DISTRIBUTION_TYPE DISTRIBUTED
+      &END
+      &RS_GRID
+         DISTRIBUTION_TYPE DISTRIBUTED
+         DISTRIBUTION_LAYOUT -1 2 -1
+      &END
+    &END MGRID
+    &QS
+      EPS_DEFAULT 1.0E-4
+      ! EPS_DEFAULT 1.0E-12
+      EXTRAPOLATION PS
+      EXTRAPOLATION_ORDER 2
+    &END QS
+    &SCF
+      SCF_GUESS ATOMIC
+      EPS_SCF 1.0E-6
+      ! MAX_SCF 30
+      MAX_SCF 3
+      &OT
+        PRECONDITIONER FULL_ALL
+        ENERGY_GAP 0.01
+      &END
+      ! &OUTER_SCF
+      !   EPS_SCF 1.0E-6
+      ! &END
+    &END SCF
+    &XC
+      &XC_FUNCTIONAL PADE
+      &END XC_FUNCTIONAL
+    &END XC
+  &END DFT
+  &SUBSYS
+    &CELL
+      A 1.22800000 -2.12695839  0.00000000
+      B 1.22800000  2.12695839  0.00000000
+      C 0.00000000  0.00000000  6.69600000
+    &END CELL
+    &COORD
+C    0.00000000  0.00000000  1.67400000
+C    0.00000000  0.00000000  5.02200000
+C    1.22800000  0.70898613  1.67400000
+C    1.22800000 -0.70898613  5.02200000
+    &END COORD
+    &KIND C
+      ! BASIS_SET DZVP-MOLOPT-SR-GTH
+      BASIS_SET SZV-GTH
+      POTENTIAL GTH-PADE-q4
+    &END KIND
+  &END SUBSYS
+&END FORCE_EVAL
+&GLOBAL
+  &GRID
+    BACKEND CPU
+    APPLY_CUTOFF no
+  &END GRID
+  PROJECT Ar_non-ortho_grid_dgemm
+  PRINT_LEVEL MEDIUM
+&END GLOBAL
diff --git a/tests/LIBTEST/grid_ref_backend_nonortho.inp → ...QS/regtest-grid/Ar_non-ortho_grid_ref.inp b/tests/LIBTEST/grid_ref_backend_nonortho.inp → ...QS/regtest-grid/Ar_non-ortho_grid_ref.inp
@@ -65,6 +65,6 @@ C    1.22800000 -0.70898613  5.02200000
   &GRID
     BACKEND REF
   &END GRID
-  PROJECT grid_ref_backend_nonortho
+  PROJECT Ar_non-ortho_grid_ref
   PRINT_LEVEL MEDIUM
 &END GLOBAL
diff --git a/tests/LIBTEST/grid_validate_nonortho.inp → ...gtest-grid/Ar_non-ortho_grid_validate.inp b/tests/LIBTEST/grid_validate_nonortho.inp → ...gtest-grid/Ar_non-ortho_grid_validate.inp
@@ -65,6 +65,6 @@ C    1.22800000 -0.70898613  5.02200000
   &GRID
     VALIDATE .TRUE.
   &END GRID
-  PROJECT grid_validate_nonortho
+  PROJECT Ar_non-ortho_grid_validate
   PRINT_LEVEL MEDIUM
 &END GLOBAL
diff --git a/tests/QS/regtest-grid/Ar_ortho_grid_auto.inp b/tests/QS/regtest-grid/Ar_ortho_grid_auto.inp
@@ -0,0 +1,58 @@
+!
+! derived from ../QS/regtest-gpw-1/Ar-2.inp
+!
+&FORCE_EVAL
+  METHOD Quickstep
+  &DFT
+    BASIS_SET_FILE_NAME BASIS_SET
+    POTENTIAL_FILE_NAME POTENTIAL
+    &MGRID
+      CUTOFF 200
+      REL_CUTOFF 40
+    &END MGRID
+    &QS
+      EPS_DEFAULT 1.0E-12
+      EPS_GVG 1.0E-6
+      EPS_RHO 1.0E-8
+    &END QS
+    &SCF
+      CHOLESKY OFF
+      EPS_DIIS 0.1
+      EPS_SCF 1.0E-6
+      MAX_DIIS 4
+      MAX_SCF 20
+
+      SCF_GUESS atomic
+    &END SCF
+    &XC
+      &XC_FUNCTIONAL Pade
+      &END XC_FUNCTIONAL
+    &END XC
+    &PRINT
+      &MO ON
+        EIGVECS
+        CARTESIAN
+        FILENAME cartesian-mos
+      &END MO
+    &END PRINT
+  &END DFT
+  &SUBSYS
+    &CELL
+      ABC 6.0 6.0 6.0
+    &END CELL
+    &COORD
+    Ar     0.000000  0.000000  0.000000
+    &END COORD
+    &KIND Ar
+      BASIS_SET DZVP-GTH-PADE
+      POTENTIAL GTH-PADE-q8
+    &END KIND
+  &END SUBSYS
+&END FORCE_EVAL
+&GLOBAL
+  &GRID
+    BACKEND AUTO
+  &END GRID
+  PROJECT Ar_ortho_grid_auto
+  PRINT_LEVEL MEDIUM
+&END GLOBAL
diff --git a/tests/QS/regtest-grid/Ar_ortho_grid_dgemm.inp b/tests/QS/regtest-grid/Ar_ortho_grid_dgemm.inp
@@ -0,0 +1,59 @@
+!
+! derived from ../QS/regtest-gpw-1/Ar-2.inp
+!
+&FORCE_EVAL
+  METHOD Quickstep
+  &DFT
+    BASIS_SET_FILE_NAME BASIS_SET
+    POTENTIAL_FILE_NAME POTENTIAL
+    &MGRID
+      CUTOFF 200
+      REL_CUTOFF 40
+    &END MGRID
+    &QS
+      EPS_DEFAULT 1.0E-12
+      EPS_GVG 1.0E-6
+      EPS_RHO 1.0E-8
+    &END QS
+    &SCF
+      CHOLESKY OFF
+      EPS_DIIS 0.1
+      EPS_SCF 1.0E-6
+      MAX_DIIS 4
+      MAX_SCF 20
+
+      SCF_GUESS atomic
+    &END SCF
+    &XC
+      &XC_FUNCTIONAL Pade
+      &END XC_FUNCTIONAL
+    &END XC
+    &PRINT
+      &MO ON
+        EIGVECS
+        CARTESIAN
+        FILENAME cartesian-mos
+      &END MO
+    &END PRINT
+  &END DFT
+  &SUBSYS
+    &CELL
+      ABC 6.0 6.0 6.0
+    &END CELL
+    &COORD
+    Ar     0.000000  0.000000  0.000000
+    &END COORD
+    &KIND Ar
+      BASIS_SET DZVP-GTH-PADE
+      POTENTIAL GTH-PADE-q8
+    &END KIND
+  &END SUBSYS
+&END FORCE_EVAL
+&GLOBAL
+  &GRID
+    BACKEND CPU
+    APPLY_CUTOFF no
+  &END GRID
+  PROJECT Ar_ortho_grid_dgemm
+  PRINT_LEVEL MEDIUM
+&END GLOBAL
diff --git a/tests/LIBTEST/grid_ref_backend_ortho.inp → tests/QS/regtest-grid/Ar_ortho_grid_ref.inp b/tests/LIBTEST/grid_ref_backend_ortho.inp → tests/QS/regtest-grid/Ar_ortho_grid_ref.inp
@@ -53,6 +53,6 @@
   &GRID
     BACKEND REF
   &END GRID
-  PROJECT grid_ref_backend_ortho
+  PROJECT Ar_ortho_grid_ref
   PRINT_LEVEL MEDIUM
 &END GLOBAL
diff --git a/tests/LIBTEST/grid_validate_ortho.inp → ...S/regtest-grid/Ar_ortho_grid_validate.inp b/tests/LIBTEST/grid_validate_ortho.inp → ...S/regtest-grid/Ar_ortho_grid_validate.inp
@@ -53,6 +53,6 @@
   &GRID
     VALIDATE .TRUE.
   &END GRID
-  PROJECT grid_validate_ortho
+  PROJECT Ar_ortho_grid_validate
   PRINT_LEVEL MEDIUM
 &END GLOBAL
diff --git a/tests/QS/regtest-grid/TEST_FILES b/tests/QS/regtest-grid/TEST_FILES
@@ -3,8 +3,21 @@
 # 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
+
+Ar_non-ortho_grid_auto.inp                                 1     1e-12           -18.04976254476928
+Ar_non-ortho_grid_validate.inp                             1     1e-12           -18.04976254476928
+Ar_non-ortho_grid_ref.inp                                  1     1e-12           -18.04976254476928
+Ar_non-ortho_grid_dgemm.inp                                1     5e-09           -18.05635361766292
+
+Ar_ortho_grid_auto.inp                                     1     2e-14           -21.04944231395059
+Ar_ortho_grid_validate.inp                                 1     2e-14           -21.04944231395059
+Ar_ortho_grid_ref.inp                                      1     2e-14           -21.04944231395059
+Ar_ortho_grid_dgemm.inp                                    1     2e-14           -21.04944231897051
+
 H2O-1_non-ortho_grid_auto.inp                              1   1.0E-12           -17.178574723910064
 H2O-1_non-ortho_grid_dgemm.inp                             1   1.0E-12           -17.178574725912100
+
 H2O-1_ortho_grid_auto.inp                                  1   1.0E-12           -17.178574764501384
 H2O-1_ortho_grid_dgemm.inp                                 1   1.0E-12           -17.178574764551222
+
 #EOF