Enable NLCC for native SKALA grid

src/input_cp2k_xc.F

@@ -1426,10 +1426,11 @@ CONTAINS
                           "should not preload CPU-only Torch libraries such as libtorch_cpu.so. "// &
                           "MPI runs collect a global atom-partitioned feature block by default; "// &
                           "NATIVE_GRID_ATOM_CHUNKS can split the Torch evaluation by atom block. "// &
-                          "Analytical stress is supported for the regular-grid path. "// &
+                          "Analytical stress is supported for the regular-grid path. NLCC "// &
+                          "pseudopotentials use CP2K's standard frozen-core density contribution "// &
+                          "on the XC grid. "// &
                           "METHOD GAPW_XC, PAW/one-center GAPW+GTH/ECP, ROKS, ADMM, "// &
-                          "NLCC pseudopotentials, and non-k-point multiple-image "// &
-                          "calculations are not implemented.", &
+                          "and non-k-point multiple-image calculations are not implemented.", &
                           usage="NATIVE_GRID T", &
                           default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
       CALL section_add_keyword(section, keyword)

src/qs_ks_methods.F

@@ -650,14 +650,10 @@ CONTAINS
                IF (gapw_xc) THEN
                   CPABORT(native_skala_gapw_xc_msg)
                END IF
-               IF (ASSOCIATED(rho_nlcc)) THEN
-                  CALL cp_abort(__LOCATION__, &
-                                "Native SKALA grid evaluation with NLCC pseudopotentials is not implemented. "// &
-                                "The frozen core density would need a SKALA-consistent feature definition.")
-               END IF
                IF (gapw) THEN
                   DO ikind = 1, SIZE(qs_kind_set)
-                     IF (qs_kind_set(ikind)%paw_atom .AND. &
+                     IF (qs_kind_set(ikind)%paw_atom .AND. .NOT. &
+                         qs_kind_set(ikind)%gpw_type_forced .AND. &
                          (ASSOCIATED(qs_kind_set(ikind)%gth_potential) .OR. &
                           ASSOCIATED(qs_kind_set(ikind)%sgp_potential))) THEN
                         CALL cp_abort(__LOCATION__, &

src/qs_vxc.F

@@ -201,11 +201,6 @@ CONTAINS
       END IF
       IF (PRESENT(edisp)) edisp = 0.0_dp
       native_skala_grid = xc_section_uses_native_skala_grid(xc_section)
-      IF (native_skala_grid .AND. ASSOCIATED(rho_nlcc_use)) THEN
-         CALL cp_abort(__LOCATION__, &
-                       "Native SKALA grid evaluation with NLCC pseudopotentials is not implemented. "// &
-                       "The frozen core density would need a SKALA-consistent feature definition.")
-      END IF
 
       IF (myfun /= xc_none .OR. vdW_nl) THEN
 

src/xc/xc_gauxc_functional.F

@@ -386,7 +386,7 @@ CONTAINS
       LOGICAL                                            :: has_paw_pseudopotentials
 
       INTEGER                                            :: ikind
-      LOGICAL                                            :: paw_atom
+      LOGICAL                                            :: gpw_type_forced, paw_atom
       TYPE(gth_potential_type), POINTER                  :: gth_potential
       TYPE(sgp_potential_type), POINTER                  :: sgp_potential
 
@@ -397,9 +397,11 @@ CONTAINS
          NULLIFY (gth_potential, sgp_potential)
          CALL get_qs_kind(qs_kind_set(ikind), &
                           gth_potential=gth_potential, &
+                          gpw_type_forced=gpw_type_forced, &
                           paw_atom=paw_atom, &
                           sgp_potential=sgp_potential)
-         IF ((ASSOCIATED(gth_potential) .OR. ASSOCIATED(sgp_potential)) .AND. paw_atom) THEN
+         IF ((ASSOCIATED(gth_potential) .OR. ASSOCIATED(sgp_potential)) .AND. &
+             paw_atom .AND. .NOT. gpw_type_forced) THEN
             has_paw_pseudopotentials = .TRUE.
             EXIT
          END IF

tests/QS/regtest-gauxc/H2O_NATIVE_SKALA_GPW_NLCC_STRESS.inp

@@ -0,0 +1,71 @@
+&GLOBAL
+  PRINT_LEVEL LOW
+  PROJECT_NAME H2O_NATIVE_SKALA_GPW_NLCC_STRESS
+  RUN_TYPE ENERGY_FORCE
+&END GLOBAL
+
+&FORCE_EVAL
+  METHOD Quickstep
+  STRESS_TENSOR ANALYTICAL
+  &DFT
+    BASIS_SET_FILE_NAME GTH_BASIS_SETS
+    MULTIPLICITY 1
+    POTENTIAL_FILE_NAME POTENTIAL
+    UKS FALSE
+    &MGRID
+      CUTOFF 150
+      REL_CUTOFF 30
+    &END MGRID
+    &POISSON
+      PERIODIC XYZ
+    &END POISSON
+    &QS
+      EPS_DEFAULT 1.0E-8
+      EXTRAPOLATION USE_PREV_WF
+      METHOD GPW
+    &END QS
+    &SCF
+      EPS_SCF 1.0E-5
+      IGNORE_CONVERGENCE_FAILURE T
+      MAX_SCF 1
+      SCF_GUESS ATOMIC
+      &DIAGONALIZATION
+      &END DIAGONALIZATION
+    &END SCF
+    &XC
+      &XC_FUNCTIONAL
+        &GAUXC
+          MODEL SKALA
+          NATIVE_GRID T
+          NATIVE_GRID_DIAGNOSTICS T
+        &END GAUXC
+      &END XC_FUNCTIONAL
+    &END XC
+  &END DFT
+  &PRINT
+    &FORCES ON
+    &END FORCES
+    &STRESS_TENSOR
+      COMPONENTS
+    &END STRESS_TENSOR
+  &END PRINT
+  &SUBSYS
+    &CELL
+      ABC 6.0 6.0 6.0
+      PERIODIC XYZ
+    &END CELL
+    &COORD
+      O 3.000000 3.000000 3.000000
+      H 3.000000 3.758602 3.504284
+      H 3.000000 2.241398 3.504284
+    &END COORD
+    &KIND O
+      BASIS_SET DZVP-GTH
+      POTENTIAL GTH-NLCC-PBE-q6
+    &END KIND
+    &KIND H
+      BASIS_SET DZVP-GTH
+      POTENTIAL GTH-NLCC-PBE-q1
+    &END KIND
+  &END SUBSYS
+&END FORCE_EVAL

tests/QS/regtest-gauxc/TEST_FILES.toml

@@ -8,6 +8,9 @@
 "H2_NATIVE_SKALA_GPW_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.963819771363320},
                                     {matcher="M072", tol=1e-5, ref=3.03110658E-04},
                                     {matcher="M031", tol=1e-5, ref=-1.67988358588E+05}]
+"H2O_NATIVE_SKALA_GPW_NLCC_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-18.116097365992886},
+                                          {matcher="M072", tol=1e-5, ref=1.70927481E-02},
+                                          {matcher="M031", tol=1e-5, ref=-6.29395423311E+04}]
 "H2_NATIVE_SKALA_GAPW_AE_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.967785239290550},
                                         {matcher="M072", tol=1e-5, ref=9.50003206E-04},
                                         {matcher="M031", tol=1e-5, ref=-9.13910039743E+04}]