Accelerate new SOS-MP2-gradient regtests (#2212)

cp2k · Jul 20, 2022 · b6e5f42 · b6e5f42
1 parent 58535af
commit b6e5f42
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Showing 7 changed files with 32 additions and 27 deletions.
diff --git a/tests/QS/regtest-mp2-block/H2O_block_sos_mp2_grad.inp b/tests/QS/regtest-mp2-block/H2O_block_sos_mp2_grad.inp
@@ -21,7 +21,7 @@
       REL_CUTOFF  20
     &END MGRID
     &POISSON
-      PERIODIC NONE
+      PERIODIC XYZ
       POISSON_SOLVER WAVELET
     &END POISSON
     &QS
@@ -30,7 +30,7 @@
     &END QS
     &SCF
       SCF_GUESS RESTART
-      EPS_SCF 1.0E-7
+      EPS_SCF 1.0E-6
       MAX_SCF 100
       ! ADDED_MOS 15000 15000
     &END SCF
@@ -62,8 +62,8 @@
   &END DFT
   &SUBSYS
     &CELL
-      ABC [angstrom]  8.000   8.000  8.000
-      PERIODIC NONE
+      ABC [angstrom]  4.000   4.000  4.000
+      PERIODIC XYZ
     &END CELL
     &KIND H
       BASIS_SET  DZVP-GTH

diff --git a/tests/QS/regtest-mp2-block/TEST_FILES b/tests/QS/regtest-mp2-block/TEST_FILES
@@ -3,5 +3,5 @@ CH3_block_mp2.inp                               11      3e-10             -7.284
 H2O_block_lr.inp                                11      3e-10            -16.850610874885060
 H2O_block_rpa.inp                               11      3e-10            -17.145691221375799
 H2O_block_mp2_grad.inp                          11      4e-08            -16.990050036582446
-H2O_block_sos_mp2_grad.inp                      11      1e-07            -17.017084521210176
+H2O_block_sos_mp2_grad.inp                      11      1e-07            -17.129603561168270
 #EOF
diff --git a/tests/QS/regtest-sos-mp2-grad/RI_laplace_MP2_CH3.inp b/tests/QS/regtest-sos-mp2-grad/RI_laplace_MP2_CH3.inp
@@ -21,7 +21,7 @@
       REL_CUTOFF  20
     &END MGRID
     &POISSON
-      PERIODIC NONE
+      PERIODIC XYZ
       POISSON_SOLVER WAVELET
     &END POISSON
     &QS
@@ -39,18 +39,23 @@
       &HF
         FRACTION 1.0000000
         &SCREENING
-          EPS_SCHWARZ 1.0E-6
+          EPS_SCHWARZ 1.0E-3
+          EPS_SCHWARZ_FORCES 1.0E-3
           SCREEN_ON_INITIAL_P FALSE
         &END SCREENING
+        &INTERACTION_POTENTIAL
+          POTENTIAL_TYPE TRUNCATED
+          CUTOFF_RADIUS 1.5
+        &END
       &END HF
       &WF_CORRELATION
         &RI_SOS_MP2
-          QUADRATURE_POINTS  5
+          QUADRATURE_POINTS  4
         &END
         &INTEGRALS
           &WFC_GPW
-            CUTOFF  50
-            REL_CUTOFF 20
+            CUTOFF  20
+            REL_CUTOFF 5
           &END WFC_GPW
           ERI_METHOD GPW
         &END INTEGRALS
@@ -63,8 +68,8 @@
   &END DFT
   &SUBSYS
     &CELL
-      ABC [angstrom]  8.000   8.000   8.000
-      PERIODIC NONE
+      ABC [angstrom]  4.500   4.500   4.500
+      PERIODIC XYZ
     &END CELL
     &KIND H
       BASIS_SET  DZVP-GTH

diff --git a/tests/QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O.inp b/tests/QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O.inp
@@ -21,7 +21,7 @@
       REL_CUTOFF  20
     &END MGRID
     &POISSON
-      PERIODIC NONE
+      PERIODIC XYZ
       POISSON_SOLVER WAVELET
     &END POISSON
     &QS
@@ -62,8 +62,8 @@
   &END DFT
   &SUBSYS
     &CELL
-      ABC [angstrom]  8.000   8.000  8.000
-      PERIODIC NONE
+      ABC [angstrom]  4.000   4.000  4.000
+      PERIODIC XYZ
     &END CELL
     &KIND H
       BASIS_SET  DZVP-GTH

diff --git a/tests/QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O_degen.inp b/tests/QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O_degen.inp
@@ -21,7 +21,7 @@
       REL_CUTOFF  20
     &END MGRID
     &POISSON
-      PERIODIC NONE
+      PERIODIC XYZ
       POISSON_SOLVER WAVELET
     &END POISSON
     &QS
@@ -30,7 +30,7 @@
     &END QS
     &SCF
       SCF_GUESS RESTART
-      EPS_SCF 1.0E-7
+      EPS_SCF 1.0E-6
       MAX_SCF 100
       ! ADDED_MOS 15000 15000
     &END SCF
@@ -67,8 +67,8 @@
   &END DFT
   &SUBSYS
     &CELL
-      ABC [angstrom]  8.000   8.000  8.000
-      PERIODIC NONE
+      ABC [angstrom]  4.000   4.000  4.000
+      PERIODIC XYZ
     &END CELL
     &KIND H
       BASIS_SET  DZVP-GTH

diff --git a/tests/QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O_id.inp b/tests/QS/regtest-sos-mp2-grad/RI_laplace_MP2_H2O_id.inp
@@ -21,7 +21,7 @@
       REL_CUTOFF  20
     &END MGRID
     &POISSON
-      PERIODIC NONE
+      PERIODIC XYZ
       POISSON_SOLVER WAVELET
     &END POISSON
     &QS
@@ -30,7 +30,7 @@
     &END QS
     &SCF
       SCF_GUESS RESTART
-      EPS_SCF 1.0E-7
+      EPS_SCF 1.0E-6
       MAX_SCF 100
       ! ADDED_MOS 15000 15000
     &END SCF
@@ -67,8 +67,8 @@
   &END DFT
   &SUBSYS
     &CELL
-      ABC [angstrom]  8.000   8.000  8.000
-      PERIODIC NONE
+      ABC [angstrom]  4.000   4.000  4.000
+      PERIODIC XYZ
     &END CELL
     &KIND H
       BASIS_SET  DZVP-GTH

diff --git a/tests/QS/regtest-sos-mp2-grad/TEST_FILES b/tests/QS/regtest-sos-mp2-grad/TEST_FILES
@@ -1,5 +1,5 @@
-RI_laplace_MP2_H2O.inp                                11      2e-08            -17.017084159135575
-RI_laplace_MP2_H2O_degen.inp                          11      2e-08            -17.017084505512827
-RI_laplace_MP2_CH3.inp                                11      7e-08             -7.226240509470074
-RI_laplace_MP2_H2O_id.inp                             11      2e-08            -17.017119108398031
+RI_laplace_MP2_H2O.inp                                11      2e-08            -17.129603952031868
+RI_laplace_MP2_H2O_degen.inp                          11      2e-08            -17.129603561168299
+RI_laplace_MP2_CH3.inp                                11      2e-06             -7.097562364032528
+RI_laplace_MP2_H2O_id.inp                             11      2e-08            -17.128213838549158
 #EOF