tests: Accelerate some more regtests

cp2k · Mar 5, 2021 · ab1ce60 · ab1ce60
1 parent 0da9186
commit ab1ce60
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Showing 17 changed files with 38 additions and 36 deletions.
diff --git a/tests/ATOM/regtest-pseudo/C_nlcc_4.inp b/tests/ATOM/regtest-pseudo/C_nlcc_4.inp
@@ -20,7 +20,7 @@
   &END METHOD
   &OPTIMIZATION
     MAX_ITER 100
-    EPS_SCF 1.e-8
+    EPS_SCF 1.e-6
   &END 
 
   &AE_BASIS

diff --git a/tests/ATOM/regtest-pseudo/O-PBE0-q6.inp b/tests/ATOM/regtest-pseudo/O-PBE0-q6.inp
@@ -22,7 +22,7 @@
      &END XC
   &END METHOD
   &OPTIMIZATION
-    EPS_SCF 1.e-10
+    EPS_SCF 1.e-05
   &END 
   &PRINT
     &BASIS_SET 
@@ -31,9 +31,11 @@
 
   &AE_BASIS
      BASIS_TYPE GEOMETRICAL_GTO
+     GRID_POINTS 200
   &END AE_BASIS
   &PP_BASIS
      BASIS_TYPE GEOMETRICAL_GTO
+     GRID_POINTS 200
   &END PP_BASIS
   &POTENTIAL
     PSEUDO_TYPE GTH

diff --git a/tests/ATOM/regtest-pseudo/TEST_FILES b/tests/ATOM/regtest-pseudo/TEST_FILES
@@ -5,12 +5,12 @@ C-rsPBE-q4-num.inp                                    56     1.e-06
 C-rsPBE-q4-num-herm.inp                               56     1.e-06                   7.3738760034
 H-B3LYP-q1.inp                                        56     4.e-07                   2.5428630897
 O-B97-q6.inp                                          56     1.e-06                  30.4819187720
-O-PBE0-q6.inp                                         56      1e-06                2055.4453718494
+O-PBE0-q6.inp                                         56      1e-06                2038.8603433324
 O_KG.inp                                              61      5e-04               0.9385713054E-01
 C_nlcc_1.inp                                          35     1.e-12                -6.841350380260
 C_nlcc_2.inp                                          35     1.e-12                -6.886838336582
 C_nlcc_3.inp                                          61     5.e-03                  21.5230740778
-C_nlcc_4.inp                                          61     5.e-05                1463.8990228046
+C_nlcc_4.inp                                          61     5.e-05                1463.2383432490
 upf1.inp                                              35     1.e-12                -5.352864657647
 upf2.inp                                              35     1.e-12                -5.363886120380
 ecp1.inp                                              35     1.e-12                -5.362932801634

diff --git a/tests/QS/regtest-mom-2/TEST_FILES b/tests/QS/regtest-mom-2/TEST_FILES
@@ -8,14 +8,14 @@
 # number of active electrons : 8
 # excitation              multiplicity  C2v_irreducible_representation
 # ground state              singlet     A1
-h2o_pbe0_admm-none_gs.inp                              1    1.0E-06            -17.249537264984799
+h2o_pbe0_admm-none_gs.inp                              1    1.0E-06            -17.24968568154571
 # 4 (alpha) -> 5 (alpha)    singlet     B1
-h2o_pbe0_admm-none_mom_s1.inp                          1    1.0E-06            -16.944602915042481
+h2o_pbe0_admm-none_mom_s1.inp                          1    1.0E-06            -16.94939353581146
 # 3 (alpha) -> 5 (alpha)    singlet     A1
-h2o_pbe0_admm-none_mom_s2.inp                          1    1.0E-06            -16.857002061449730
+h2o_pbe0_admm-none_mom_s2.inp                          1    1.0E-06            -16.86211842868142
 # 4 (beta)  -> 5 (alpha)    triplet     B1
-h2o_pbe0_admm-none_t1.inp                              1    1.0E-06            -16.956010213485037
+h2o_pbe0_admm-none_t1.inp                              1    1.0E-06            -16.96838171290687
 # 4 (beta)  -> 6 (alpha) =  4 (beta)  -> 5 (alpha) +
 # 5 (alpha) -> 6 (alpha)    triplet     A2
-h2o_pbe0_admm-none_mom_t2.inp                          1    1.0E-06            -16.877327751521978
+h2o_pbe0_admm-none_mom_t2.inp                          1    1.0E-06            -16.87134031959955
 #EOF
diff --git a/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_gs.inp b/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_gs.inp
@@ -41,7 +41,7 @@
 
   &SUBSYS
     &CELL
-      ABC 8.0 8.0 8.0
+      ABC 6.0 6.0 6.0
     &END CELL
 
     &COORD

diff --git a/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_mom_s1.inp b/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_mom_s1.inp
@@ -51,7 +51,7 @@
 
   &SUBSYS
     &CELL
-      ABC 8.0 8.0 8.0
+      ABC 6.0 6.0 6.0
     &END CELL
 
     &COORD

diff --git a/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_mom_s2.inp b/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_mom_s2.inp
@@ -51,7 +51,7 @@
 
   &SUBSYS
     &CELL
-      ABC 8.0 8.0 8.0
+      ABC 6.0 6.0 6.0
     &END CELL
 
     &COORD

diff --git a/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_mom_t2.inp b/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_mom_t2.inp
@@ -51,7 +51,7 @@
 
   &SUBSYS
     &CELL
-      ABC 8.0 8.0 8.0
+      ABC 6.0 6.0 6.0
     &END CELL
 
     &COORD

diff --git a/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_t1.inp b/tests/QS/regtest-mom-2/h2o_pbe0_admm-none_t1.inp
@@ -23,7 +23,7 @@
 
     &SCF
       MAX_SCF   40
-      EPS_SCF   1e-6
+      EPS_SCF   1e-5
       SCF_GUESS atomic
       ADDED_MOS 5
     &END SCF
@@ -48,7 +48,7 @@
 
   &SUBSYS
     &CELL
-      ABC 8.0 8.0 8.0
+      ABC 5.5 5.5 5.5
     &END CELL
 
     &COORD

diff --git a/tests/QS/regtest-tddfpt-2/TEST_FILES b/tests/QS/regtest-tddfpt-2/TEST_FILES
@@ -7,22 +7,22 @@
 # Compute the lowest 3 singlet and triplet excited states of a formaldehyde molecule at PBE / aug-TZV2P-GTH level of theory.
 # Reference TDDFT singlet excitation energies (in eV): 3.85, 5.85, 6.60
 # Reference TDDFT triplet excitation energies (in eV): 3.18, 5.70, 6.94 ???
-ch2o_pbe_rks_s_tddfpt.inp                             68    1.0E-03                        3.85331
-ch2o_pbe_rks_t_tddfpt.inp                             68    1.0E-03                        3.21230
-# Compute the lowest 3 singlet and triplet excited states of a formaldehyde molecule at PBE0 / aug-TZV2P-GTH level of theory.
+ch2o_pbe_rks_s_tddfpt.inp                             68    1.0E-03                        3.84964
+ch2o_pbe_rks_t_tddfpt.inp                             68    1.0E-03                        3.21160
+# Compute the lowest 3 singlet and triplet excited states of a formaldehyde molecule at PBE0 / DZVP-GTH level of theory.
 # Reference TDDFT singlet excitation energies (in eV): 3.90, 6.68, 7.50
 # Reference TDDFT triplet excitation energies (in eV): 3.16, 4.79, 6.48
-ch2o_pbe0_rks_s_tddfpt.inp                            68    1.0E-03                        3.90427
-ch2o_pbe0_rks_t_tddfpt.inp                            68    1.0E-03                        3.18878
+ch2o_pbe0_rks_s_tddfpt.inp                            68    1.0E-03                        3.96469
+ch2o_pbe0_rks_t_tddfpt.inp                            68    1.0E-03                        3.23197
 # Compute the lowest 2 singlet excited states of a formaldehyde molecule at PBE0 / aug-TZV2P-GTH level of theory
 # using the auxiliary density matrix method with aug-cFIT3 auxiliary basis set.
 # Further acceleration techniques in use are:
 #   ch2o_pbe0_rks_s_tddfpt_admm  -- compute excited states simultaneously using one MPI process per excited state
 #   ch2o_pbe0_rks_s_tddfpt_admm2 -- reduced TDDFPT plane wave cutoff
 # Reference TDDFT singlet excitation energies (in eV): 3.87, 6.70
-ch2o_pbe0_rks_s_tddfpt_admm.inp                       68    1.0E-03                        3.87158
-ch2o_pbe0_rks_s_tddfpt_admm2.inp                      68    1.0E-03                        3.87076
+ch2o_pbe0_rks_s_tddfpt_admm.inp                       68    1.0E-03                        3.87160
+ch2o_pbe0_rks_s_tddfpt_admm2.inp                      68    1.0E-03                        3.86884
 # Compute the lowest 3 doublet excited states of a nitrogen monooxyde molecule at PBE / aug-TZV2P-GTH level of theory.
 # Reference excitation energies (in eV): 0.13, 5.44, 6.14
-no_pbe_uks_d_tddfpt.inp                               68    1.0E-02                        0.26787
+no_pbe_uks_d_tddfpt.inp                               68    1.0E-02                        0.28494
 #EOF
diff --git a/tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt.inp b/tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt.inp
@@ -57,7 +57,7 @@
     &END TOPOLOGY
 
     &CELL
-      ABC 9.0 9.0 9.0
+      ABC 6.0 6.0 6.0
       PERIODIC NONE
     &END CELL
 
@@ -69,15 +69,15 @@
     &END COORD
 
     &KIND O
-      BASIS_SET aug-TZV2P-GTH
+      BASIS_SET DZVP-GTH
       POTENTIAL GTH-PBE-q6
     &END KIND
     &KIND C
-      BASIS_SET aug-TZV2P-GTH
+      BASIS_SET DZVP-GTH
       POTENTIAL GTH-PBE-q4
     &END KIND
     &KIND H
-      BASIS_SET aug-TZV2P-GTH
+      BASIS_SET DZVP-GTH
       POTENTIAL GTH-PBE-q1
     &END KIND
   &END SUBSYS

diff --git a/tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt_admm.inp b/tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt_admm.inp
@@ -69,7 +69,7 @@
     &END TOPOLOGY
 
     &CELL
-      ABC 9.0 9.0 9.0
+      ABC 6.0 6.0 6.0
       PERIODIC NONE
     &END CELL
 

diff --git a/tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt_admm2.inp b/tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_s_tddfpt_admm2.inp
@@ -72,7 +72,7 @@
     &END TOPOLOGY
 
     &CELL
-      ABC 9.0 9.0 9.0
+      ABC 6.0 6.0 6.0
       PERIODIC NONE
     &END CELL
 

diff --git a/tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_t_tddfpt.inp b/tests/QS/regtest-tddfpt-2/ch2o_pbe0_rks_t_tddfpt.inp
@@ -62,7 +62,7 @@
     &END TOPOLOGY
 
     &CELL
-      ABC 9.0 9.0 9.0
+      ABC 6.0 6.0 6.0
       PERIODIC NONE
     &END CELL
 
@@ -74,15 +74,15 @@
     &END COORD
 
     &KIND O
-      BASIS_SET aug-TZV2P-GTH
+      BASIS_SET DZVP-GTH
       POTENTIAL GTH-PBE-q6
     &END KIND
     &KIND C
-      BASIS_SET aug-TZV2P-GTH
+      BASIS_SET DZVP-GTH
       POTENTIAL GTH-PBE-q4
     &END KIND
     &KIND H
-      BASIS_SET aug-TZV2P-GTH
+      BASIS_SET DZVP-GTH
       POTENTIAL GTH-PBE-q1
     &END KIND
   &END SUBSYS

diff --git a/tests/QS/regtest-tddfpt-2/ch2o_pbe_rks_s_tddfpt.inp b/tests/QS/regtest-tddfpt-2/ch2o_pbe_rks_s_tddfpt.inp
@@ -55,7 +55,7 @@
     &END TOPOLOGY
 
     &CELL
-      ABC 9.0 9.0 9.0
+      ABC 6.0 6.0 6.0
       PERIODIC NONE
     &END CELL
 

diff --git a/tests/QS/regtest-tddfpt-2/ch2o_pbe_rks_t_tddfpt.inp b/tests/QS/regtest-tddfpt-2/ch2o_pbe_rks_t_tddfpt.inp
@@ -56,7 +56,7 @@
     &END TOPOLOGY
 
     &CELL
-      ABC 9.0 9.0 9.0
+      ABC 6.0 6.0 6.0
       PERIODIC NONE
     &END CELL
 

diff --git a/tests/QS/regtest-tddfpt-2/no_pbe_uks_d_tddfpt.inp b/tests/QS/regtest-tddfpt-2/no_pbe_uks_d_tddfpt.inp
@@ -57,7 +57,7 @@
     &END TOPOLOGY
 
     &CELL
-      ABC 7.0 7.0 7.0
+      ABC 5.0 5.0 5.0
       PERIODIC NONE
     &END CELL