Add wb97x2 (Anna Hehn) (#2030)

* Add xc sections of the wB97X-2 functional (Anna Hehn) * Adjust thresholds
cp2k · Mar 28, 2022 · ab3d7a3 · ab3d7a3
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diff --git a/data/xc_section/WB97X_2LP.sec b/data/xc_section/WB97X_2LP.sec
@@ -0,0 +1,57 @@
+@IF DO_PERIODIC
+@SET MY_POTENTIAL_TYPE MIX_CL_TRUNC
+@ENDIF
+   &XC
+      &XC_FUNCTIONAL
+       &HYB_GGA_XC_WB97X_D
+        SCALE 1.0E+0
+        _ALPHA 1.0E+0
+        _BETA -0.321208E+0
+        _COS0 5.53261E-01
+        _COS1 -1.16626E+00
+        _COS2 6.84409E+00
+        _COS3 -8.90640E+00
+        _COS4 0.0E0
+        _CSS0 1.15698e+00
+        _CSS1 -3.31669e+00
+        _CSS2 6.27265e+00
+        _CSS3 -4.51464e+00
+        _CSS4 0.0E0
+        _CX0 2.51767e-01
+        _CX1 1.57375e-00
+        _CX2 -5.26624e+00
+        _CX3 6.74313e+00
+        _CX4 0.0E0
+        _OMEGA 3.00000000E-001
+       &END HYB_GGA_XC_WB97X_D
+      &END XC_FUNCTIONAL
+      &HF
+        &SCREENING
+          EPS_SCHWARZ ${HF_EPS_SCHWARZ-1.0E-10}
+        &END SCREENING
+        &INTERACTION_POTENTIAL
+          OMEGA 0.3
+          POTENTIAL_TYPE ${MY_POTENTIAL_TYPE-MIX_CL}
+          SCALE_COULOMB 0.678792
+          SCALE_LONGRANGE 0.321208
+          # Adjust the cutoff radius according to your box sizes
+          CUTOFF_RADIUS ${HF_CUTOFF_RADIUS-10.0}
+        &END INTERACTION_POTENTIAL
+      &END HF
+      &WF_CORRELATION
+        &RI_MP2
+          BLOCK_SIZE 1
+        &END RI_MP2
+        &INTEGRALS
+         ERI_METHOD GPW
+          &WFC_GPW
+            # A smaller cutoff can be used to save computation time
+            CUTOFF  ${WFC_GPW_CUTOFF-300}
+            REL_CUTOFF 50
+          &END
+         &END INTEGRALS
+         SCALE_T  0.581569
+         SCALE_S  0.477992
+      &END
+    &END XC
+
diff --git a/data/xc_section/WB97X_2TQZ.sec b/data/xc_section/WB97X_2TQZ.sec
@@ -0,0 +1,55 @@
+@IF DO_PERIODIC
+@SET MY_POTENTIAL_TYPE MIX_CL_TRUNC
+@ENDIF
+   &XC
+      &XC_FUNCTIONAL
+       &HYB_GGA_XC_WB97X_D
+        SCALE 1.0E+0
+        _ALPHA 1.0E+0
+        _BETA -0.363842E+0
+        _COS0 5.18198e-01
+        _COS1 -5.85956e-01
+        _COS2  4.27080e+00
+        _COS3 -6.48897e+00
+        _COS4 0.0E0
+        _CSS0 9.08460e-01
+        _CSS1 -2.80936E+00
+        _CSS2 6.02676E+00
+        _CSS3 -4.56981E+00
+        _CSS4 0.0E0
+        _CX0 3.15503E-01
+        _CX1 1.04772E+00
+        _CX2  -2.33506E+00
+        _CX3 3.19909E+00
+        _CX4 0.0E0
+        _OMEGA 3.00000000E-001
+       &END HYB_GGA_XC_WB97X_D
+      &END XC_FUNCTIONAL
+      &HF
+        &SCREENING
+          EPS_SCHWARZ ${HF_EPS_SCHWARZ-1.0E-10}
+        &END SCREENING
+        &INTERACTION_POTENTIAL
+          OMEGA 0.3
+          POTENTIAL_TYPE ${MY_POTENTIAL_TYPE-MIX_CL}
+          SCALE_COULOMB 0.636158
+          SCALE_LONGRANGE 0.363842
+          CUTOFF_RADIUS ${HF_CUTOFF_RADIUS-10.0}
+        &END INTERACTION_POTENTIAL
+      &END HF
+      &WF_CORRELATION
+        &RI_MP2
+          BLOCK_SIZE 1
+        &END RI_MP2
+        &INTEGRALS
+         ERI_METHOD GPW
+          &WFC_GPW
+            CUTOFF  ${WFC_GPW_CUTOFF-300}
+            REL_CUTOFF 50
+          &END
+         &END INTEGRALS
+         SCALE_T  0.529319
+         SCALE_S  0.447105
+      &END
+    &END XC
+
diff --git a/tests/QS/regtest-libxc/H2O-hybrid-wb97x2lp-libxc.inp b/tests/QS/regtest-libxc/H2O-hybrid-wb97x2lp-libxc.inp
@@ -0,0 +1,55 @@
+@SET WFC_GPW_CUTOFF 50
+@SET DO_PERIODIC .TRUE.
+@SET HF_CUTOFF_RADIUS 1.9
+@SET HF_EPS_SCHWARZ 1.0E-8
+&FORCE_EVAL
+  METHOD Quickstep
+  &DFT
+    BASIS_SET_FILE_NAME HFX_BASIS
+    POTENTIAL_FILE_NAME POTENTIAL
+    &MGRID
+      CUTOFF 100
+      REL_CUTOFF 50
+    &END MGRID
+    &QS
+      METHOD GAPW
+    &END QS
+    &POISSON
+      PERIODIC NONE
+      PSOLVER MT
+    &END
+    &SCF
+      EPS_SCF 1.0E-6
+      SCF_GUESS ATOMIC
+      MAX_SCF 100
+    &END SCF
+    @XCTYPE WB97X_2LP
+  &END DFT
+  &SUBSYS
+    &CELL
+      ABC 4.0 4.0 4.0
+      PERIODIC XYZ
+    &END CELL
+    &COORD
+    O   0.000000    0.000000   -0.065587
+    H   0.000000   -0.757136    0.520545
+    H   0.000000    0.757136    0.520545
+    &END COORD
+    &KIND H
+      BASIS_SET  DZVP-GTH
+      BASIS_SET RI_AUX  RI_DZVP-GTH
+      POTENTIAL  GTH-HF-q1
+    &END KIND
+    &KIND O
+      BASIS_SET  DZVP-GTH
+      BASIS_SET RI_AUX  RI_DZVP-GTH
+      POTENTIAL  GTH-HF-q6
+    &END KIND
+  &END SUBSYS
+&END FORCE_EVAL
+&GLOBAL
+  PROJECT H2O-hybrid-wb97x2lp_libxc
+  RUN_TYPE ENERGY
+#  TRACE
+  PRINT_LEVEL MEDIUM
+&END GLOBAL
diff --git a/tests/QS/regtest-libxc/H2O-hybrid-wb97x2tqz-libxc.inp b/tests/QS/regtest-libxc/H2O-hybrid-wb97x2tqz-libxc.inp
@@ -0,0 +1,55 @@
+@SET WFC_GPW_CUTOFF 50
+@SET DO_PERIODIC .TRUE.
+@SET HF_CUTOFF_RADIUS 1.9
+@SET HF_EPS_SCHWARZ 1.0E-8
+&FORCE_EVAL
+  METHOD Quickstep
+  &DFT
+    BASIS_SET_FILE_NAME HFX_BASIS
+    POTENTIAL_FILE_NAME POTENTIAL
+    &MGRID
+      CUTOFF 100
+      REL_CUTOFF 50
+    &END MGRID
+    &QS
+      METHOD GPW
+    &END QS
+    &POISSON
+      PERIODIC NONE
+      PSOLVER MT
+    &END
+    &SCF
+      EPS_SCF 1.0E-6
+      SCF_GUESS ATOMIC
+      MAX_SCF 100
+    &END SCF
+    @XCTYPE WB97X_2TQZ
+  &END DFT
+  &SUBSYS
+    &CELL
+      ABC 4.0 4.0 4.0
+      PERIODIC XYZ
+    &END CELL
+    &COORD
+    O   0.000000    0.000000   -0.065587
+    H   0.000000   -0.757136    0.520545
+    H   0.000000    0.757136    0.520545
+    &END COORD
+    &KIND H
+      BASIS_SET  DZVP-GTH
+      BASIS_SET RI_AUX  RI_DZVP-GTH
+      POTENTIAL  GTH-HF-q1
+    &END KIND
+    &KIND O
+      BASIS_SET  DZVP-GTH
+      BASIS_SET RI_AUX  RI_DZVP-GTH
+      POTENTIAL  GTH-HF-q6
+    &END KIND
+  &END SUBSYS
+&END FORCE_EVAL
+&GLOBAL
+  PROJECT H2O-hybrid-wb97x2tqz_libxc
+  RUN_TYPE ENERGY
+#  TRACE
+  PRINT_LEVEL MEDIUM
+&END GLOBAL
diff --git a/tests/QS/regtest-libxc/TEST_FILES b/tests/QS/regtest-libxc/TEST_FILES
@@ -16,4 +16,7 @@ diamond_br89_libxc_uks.inp                             1      7e-14
 diamond_br89_libxc.inp                                 1      7e-14             -11.06581270880638
 # tpss new input
 H2O-tpss_lsd.inp                                       1      3e-13             -34.34060245665712
+# wb97X2 functional parametrizations
+H2O-hybrid-wb97x2lp-libxc.inp                          1      3e-9              -16.89949370057707
+H2O-hybrid-wb97x2tqz-libxc.inp                         1      3e-9              -16.91942374633053
 #EOF