Improve runtime regtests MP2/RPA

cp2k · Feb 27, 2019 · 1c9cbee · 1c9cbee
1 parent aefd677
commit 1c9cbee
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Showing 15 changed files with 41 additions and 39 deletions.
diff --git a/tests/QS/regtest-double-hybrid-3/H2O_B2PLYP_D3.inp b/tests/QS/regtest-double-hybrid-3/H2O_B2PLYP_D3.inp
@@ -70,7 +70,7 @@
   &END DFT
   &SUBSYS
     &CELL
-      ABC [angstrom]  10.000   10.000   10.000
+      ABC [angstrom]  6.000   6.000   6.000
       PERIODIC NONE
     &END CELL
     &KIND H

diff --git a/tests/QS/regtest-double-hybrid-3/TEST_FILES b/tests/QS/regtest-double-hybrid-3/TEST_FILES
@@ -1,3 +1,3 @@
-H2O_B2PLYP_D3.inp                                     11      6e-14            -76.418610960211097
+H2O_B2PLYP_D3.inp                                     11      6e-14            -76.418589977568772
 CH3_B2PLYP_allelec.inp                                11      3e-13            -39.776989558289102
 #EOF
diff --git a/tests/QS/regtest-gw-ic-model/IC_no_wf_update.inp b/tests/QS/regtest-gw-ic-model/IC_no_wf_update.inp
@@ -12,7 +12,7 @@
     BASIS_SET_FILE_NAME  HFX_BASIS
     POTENTIAL_FILE_NAME  GTH_POTENTIALS
     &MGRID
-      CUTOFF  300
+      CUTOFF  200
       REL_CUTOFF  30
     &END MGRID
     &POISSON

diff --git a/tests/QS/regtest-gw-ic-model/IC_wavefunction_update.inp b/tests/QS/regtest-gw-ic-model/IC_wavefunction_update.inp
@@ -12,7 +12,7 @@
     BASIS_SET_FILE_NAME  HFX_BASIS
     POTENTIAL_FILE_NAME  GTH_POTENTIALS
     &MGRID
-      CUTOFF  300
+      CUTOFF  200
       REL_CUTOFF  30
     &END MGRID
     &POISSON
@@ -26,7 +26,7 @@
     &END QS
     &SCF
       SCF_GUESS ATOMIC
-      EPS_SCF 1.0E-6
+      EPS_SCF 1.0E-5
       MAX_SCF 100
       &PRINT
         &RESTART OFF
@@ -37,7 +37,7 @@
         PRECONDITIONER  FULL_SINGLE_INVERSE
       &END
       &OUTER_SCF
-        EPS_SCF  1.0E-6
+        EPS_SCF  1.0E-5
         MAX_SCF  50
       &END
     &END SCF

diff --git a/tests/QS/regtest-mp2-3/CH3_GPW.inp b/tests/QS/regtest-mp2-3/CH3_GPW.inp
@@ -12,8 +12,8 @@
     BASIS_SET_FILE_NAME  HFX_BASIS
     POTENTIAL_FILE_NAME  POTENTIAL
     &MGRID
-      CUTOFF  300
-      REL_CUTOFF  50
+      CUTOFF  200
+      REL_CUTOFF  25
     &END MGRID
     &POISSON
       PERIODIC NONE
@@ -41,8 +41,8 @@
       &WF_CORRELATION
         METHOD  MP2_GPW
         &WFC_GPW
-          CUTOFF  300
-          REL_CUTOFF 50
+          CUTOFF  100
+          REL_CUTOFF 20
         &END
       !  METHOD DIRECT_CANONICAL
       !  &DIRECT_CANONICAL

diff --git a/tests/QS/regtest-mp2-3/TEST_FILES b/tests/QS/regtest-mp2-3/TEST_FILES
@@ -1,3 +1,3 @@
 H2O-03.inp                                            11      3e-13            -17.156342200878413
-CH3_GPW.inp                                           11      4e-13            -7.2996767350835619
+CH3_GPW.inp                                           11      4e-13             -7.299545145780596
 #EOF
diff --git a/tests/QS/regtest-mp2-grad/CH3_dyn_screen.inp b/tests/QS/regtest-mp2-grad/CH3_dyn_screen.inp
@@ -41,12 +41,12 @@
       &HF
         FRACTION 1.0000000
         &SCREENING
-          EPS_SCHWARZ 1.0E-8
+          EPS_SCHWARZ 1.0E-4
           SCREEN_ON_INITIAL_P .TRUE.
         &END SCREENING
         &INTERACTION_POTENTIAL
           POTENTIAL_TYPE TRUNCATED
-          CUTOFF_RADIUS 2.4999999999
+          CUTOFF_RADIUS 1.5
           T_C_G_DATA t_c_g.dat
         &END
       &END HF
@@ -58,8 +58,8 @@
           FREE_HFX_BUFFER .TRUE.
         &END RI_MP2
         &WFC_GPW
-          CUTOFF  100
-          REL_CUTOFF 20
+          CUTOFF  50
+          REL_CUTOFF 10
         &END
         MEMORY  500.0
         NUMBER_PROC  1

diff --git a/tests/QS/regtest-mp2-grad/MOM_MP2_geoopt.inp b/tests/QS/regtest-mp2-grad/MOM_MP2_geoopt.inp
@@ -97,7 +97,7 @@
       H  0.000000    0.757136    0.520545  
     &END
     &CELL
-        ABC 8.000 8.000 8.000    
+        ABC 6.000 6.000 6.000    
     &END
     &KIND H
       BASIS_SET          DZVP-GTH

diff --git a/tests/QS/regtest-mp2-grad/TEST_FILES b/tests/QS/regtest-mp2-grad/TEST_FILES
@@ -3,7 +3,7 @@ H2O_grad_gpw.inp                                      11      7e-11            -
 H2_H2_no_freeHFX.inp                                  11      3e-14             -2.307711033963856
 O2_dyn.inp                                            11      2e-11            -31.653804574525605
 O2_dyn_mme.inp                                        72       1e-8                     0.62545275
-CH3_dyn_screen.inp                                    11      2e-06             -6.789981113689812
-MOM_MP2_geoopt.inp                                    11      2e-06            -16.795821388034661
+CH3_dyn_screen.inp                                    11      3e-05             -7.038310776774322
+MOM_MP2_geoopt.inp                                    11      2e-06            -16.803428288626989
 H2O_MD_mme.inp                                        11      1e-10            -17.056807611430269
 #EOF
diff --git a/tests/QS/regtest-mp2-stress/CH3_stress_an.inp b/tests/QS/regtest-mp2-stress/CH3_stress_an.inp
@@ -42,12 +42,12 @@
       &HF
         FRACTION 1.0000000
         &SCREENING
-          EPS_SCHWARZ 1.0E-5
+          EPS_SCHWARZ 1.0E-4
           SCREEN_ON_INITIAL_P FALSE 
         &END SCREENING
         &INTERACTION_POTENTIAL
           POTENTIAL_TYPE TRUNCATED
-          CUTOFF_RADIUS 2.4999999999
+          CUTOFF_RADIUS 1.5
           T_C_G_DATA t_c_g.dat
         &END
       &END HF
@@ -59,8 +59,8 @@
           FREE_HFX_BUFFER .TRUE.
         &END RI_MP2
         &WFC_GPW
-          CUTOFF  100
-          REL_CUTOFF 20
+          CUTOFF  30
+          REL_CUTOFF 6
         &END
         MEMORY  500.0
         NUMBER_PROC  1

diff --git a/tests/QS/regtest-mp2-stress/H2O_stress_an.inp b/tests/QS/regtest-mp2-stress/H2O_stress_an.inp
@@ -65,10 +65,10 @@
           MAX_ITER  50
         &END
         &WFC_GPW
-          CUTOFF      150
+          CUTOFF      100
           REL_CUTOFF  30
-          EPS_FILTER  1.0E-12
-          EPS_GRID    1.0E-8
+          EPS_FILTER  1.0E-6
+          EPS_GRID    1.0E-6
         &END
         MEMORY       1.00
         NUMBER_PROC  1

diff --git a/tests/QS/regtest-mp2-stress/TEST_FILES b/tests/QS/regtest-mp2-stress/TEST_FILES
@@ -1,6 +1,6 @@
-H2O_stress_an.inp                                     31       1E-5                -7.88253358E-01
+H2O_stress_an.inp                                     31       1E-5                -8.33764719E-01
 H2O_stress_numdiag_mme.inp                            31      1e-05                    -3.41719653
 H2_stress_num.inp                                     31      2e-04                -5.60068190E-01
 H2_stress_num_mme.inp                                 31      1e-06                   -0.549506654
-CH3_stress_an.inp                                     31      2e-04                 2.52864230E+00
+CH3_stress_an.inp                                     31      1e-04                 4.93447789E-01
 #EOF
diff --git a/tests/QS/regtest-ri-rpa/RPA_kpoints_H2O.inp b/tests/QS/regtest-ri-rpa/RPA_kpoints_H2O.inp
@@ -16,13 +16,13 @@
       REL_CUTOFF  20
     &END MGRID
     &QS
-      METHOD GAPW
+      METHOD GPW
       EPS_DEFAULT 1.0E-15
       EPS_PGF_ORB 1.0E-15
     &END QS
     &SCF
       SCF_GUESS ATOMIC
-      EPS_SCF 1.0E-7
+      EPS_SCF 1.0E-5
       MAX_SCF 100
       &PRINT
         &RESTART OFF
@@ -48,8 +48,8 @@
         &WFC_GPW
           CUTOFF  100
           REL_CUTOFF 20
-          EPS_GRID 1.0E-10
-          EPS_FILTER 1.0E-10
+          EPS_GRID 1.0E-6
+          EPS_FILTER 1.0E-6
           SIZE_LATTICE_SUM 3
         &END
         MEMORY  200.
@@ -60,6 +60,7 @@
           MEMORY_INFO
           GROUP_SIZE_P  1
           DO_KPOINTS
+          EPS_FILTER_IM_TIME 1.0E-6
         &END IM_TIME
         &RI_RPA
           RPA_NUM_QUAD_POINTS  6
@@ -70,7 +71,7 @@
   &END DFT
   &SUBSYS
     &CELL
-      ABC [angstrom]  12.000   12.000  12.000
+      ABC [angstrom]  10.000   10.000  10.000
       MULTIPLE_UNIT_CELL  1 1 1
       PERIODIC XYZ
     &END CELL

diff --git a/tests/QS/regtest-ri-rpa/RPA_kpoints_H2O_non_zero_group_sizes.inp b/tests/QS/regtest-ri-rpa/RPA_kpoints_H2O_non_zero_group_sizes.inp
@@ -16,13 +16,13 @@
       REL_CUTOFF  20
     &END MGRID
     &QS
-      METHOD GAPW
+      METHOD GPW
       EPS_DEFAULT 1.0E-15
       EPS_PGF_ORB 1.0E-15
     &END QS
     &SCF
       SCF_GUESS ATOMIC
-      EPS_SCF 1.0E-7
+      EPS_SCF 1.0E-5
       MAX_SCF 100
       &PRINT
         &RESTART OFF
@@ -48,8 +48,8 @@
         &WFC_GPW
           CUTOFF  100
           REL_CUTOFF 20
-          EPS_GRID 1.0E-10
-          EPS_FILTER 1.0E-10
+          EPS_GRID 1.0E-6
+          EPS_FILTER 1.0E-6
           SIZE_LATTICE_SUM 3
         &END
         MEMORY  200.
@@ -61,6 +61,7 @@
           MEMORY_INFO
           GROUP_SIZE_P 2
           DO_KPOINTS
+          EPS_FILTER_IM_TIME 1.0E-6
         &END IM_TIME
         &RI_RPA
           RPA_NUM_QUAD_POINTS  6
@@ -71,7 +72,7 @@
   &END DFT
   &SUBSYS
     &CELL
-      ABC [angstrom]  12.000   12.000  12.000
+      ABC [angstrom]  10.000   10.000  10.000
       MULTIPLE_UNIT_CELL  1 1 1
       PERIODIC XYZ
     &END CELL

diff --git a/tests/QS/regtest-ri-rpa/TEST_FILES b/tests/QS/regtest-ri-rpa/TEST_FILES
@@ -8,6 +8,6 @@ RI_RPA_H2O_im_time_minimax.inp                        11      1e-08            -
 RI_RPA_H2O_PBE0.inp                                   11      1e-08            -17.137291323423945
 RI_RPA_H2O_PBE0_ADMM1.inp                             11      1e-08            -17.139647828522083
 RI_RPA_H2O_Obara_Saika.inp                            11      1e-08            -17.160204463746162
-RPA_kpoints_H2O.inp                                   11      1e-08            -17.366007782956057
-RPA_kpoints_H2O_non_zero_group_sizes.inp              11      1e-08            -17.366007782955769
+RPA_kpoints_H2O.inp                                   11      1e-08            -30.889070458537574
+RPA_kpoints_H2O_non_zero_group_sizes.inp              11      1e-08            -30.889070458537631
 #EOF