Updated abacus protocols

Added LCAO protocols

Author: zhubonan

src/aiida_common_workflows/workflows/relax/abacus/generator.py

@@ -45,7 +45,9 @@ def define(cls, spec):
         The ports defined on the specification are the inputs that will be accepted by the ``get_builder`` method.
         """
         super().define(spec)
-        spec.inputs['protocol'].valid_type = ChoiceType(('fast', 'moderate', 'precise', 'verification-PBE-v1'))
+        #spec.inputs['protocol'].valid_type = ChoiceType(('fast', 'moderate', 'precise', 'verification-PBE-v1'))
+        spec.inputs['protocol'].valid_type = ChoiceType(('fast', 'moderate', 'precise', 'verification-PBE-v1', 
+                                                         'verification-PBE-v1-lcao-dzp', 'verification-PBE-v1-lcao-tzdp'))
         spec.inputs['spin_type'].valid_type = ChoiceType((SpinType.NONE, SpinType.COLLINEAR))
         spec.inputs['relax_type'].valid_type = ChoiceType(tuple(RelaxType))
         spec.inputs['electronic_type'].valid_type = ChoiceType((ElectronicType.METAL, ElectronicType.INSULATOR))

src/aiida_common_workflows/workflows/relax/abacus/protocol.yml

@@ -12,7 +12,8 @@ verification-PBE-v1:
           force_thr: 0.5e-4
           smearing_method: &smearing_method fd
           smearing_sigma: &smearing_sigma 0.0045
-          kpar: 4
+          kpar: 8
+          pseudo_rcut: &pseudo_rcut 6.0
   base_final_scf:
     pseudo_family: *pseudo_family
     kpoints_distance: *kpoints_distance
@@ -23,4 +24,73 @@ verification-PBE-v1:
         input:
           smearing_method: *smearing_method
           smearing_sigma: *smearing_sigma
-          kpar: 4
+          pseudo_rcut: *pseudo_rcut
+          kpar: 8
+
+
+verification-PBE-v1-lcao-dzp:
+  description: Main protocol for the ACWF verification study using lcao mode
+  base:
+    pseudo_family: Dojo-NC-SR/dzp  # DZP orbital with default rcut
+    kpoints_distance: 0.06
+    meta_parameters:
+      conv_thr_per_atom: 0.1e-9
+      etot_conv_thr_per_atom: 0.5e-5
+    abacus:
+      parameters:
+        input:
+          force_thr: 0.5e-4
+          smearing_method: *smearing_method
+          smearing_sigma: *smearing_sigma
+          kpar: 8
+          basis_type: lcao
+          pseudo_rcut: *pseudo_rcut
+          ks_solver: genelpa
+  base_final_scf:
+    pseudo_family: Dojo-NC-SR/dzp
+    kpoints_distance: *kpoints_distance
+    meta_parameters:
+      conv_thr_per_atom: *conv_thr_per_atom
+    input:
+      parameters:
+        input:
+          smearing_method: *smearing_method
+          smearing_sigma: *smearing_sigma
+          kpar: 8
+          basis_type: lcao
+          pseudo_rcut: *pseudo_rcut
+          ks_solver: genelpa
+
+
+verification-PBE-v1-lcao-tzdp:
+  description: Main protocol for the ACWF verification study using lcao mode
+  base:
+    pseudo_family: Dojo-NC-SR/tzdp  # tzdp orbital with default rcut
+    kpoints_distance: 0.06
+    meta_parameters:
+      conv_thr_per_atom: 0.1e-9
+      etot_conv_thr_per_atom: 0.5e-5
+    abacus:
+      parameters:
+        input:
+          force_thr: 0.5e-4
+          smearing_method: *smearing_method
+          smearing_sigma: *smearing_sigma
+          kpar: 8
+          basis_type: lcao
+          pseudo_rcut: *pseudo_rcut
+          ks_solver: genelpa
+  base_final_scf:
+    pseudo_family: Dojo-NC-SR/tzdp
+    kpoints_distance: *kpoints_distance
+    meta_parameters:
+      conv_thr_per_atom: *conv_thr_per_atom
+    input:
+      parameters:
+        input:
+          smearing_method: *smearing_method
+          smearing_sigma: *smearing_sigma
+          kpar: 8
+          basis_type: lcao
+          pseudo_rcut: *pseudo_rcut
+          ks_solver: genelpa