SOF-7011: support DFT+U calculation in QE v7.0 and below

assets/espresso/pw_scf_dft_u_legacy.j2.in

@@ -0,0 +1,49 @@
+{% if subworkflowContext.MATERIAL_INDEX %}
+{%- set input = input.perMaterial[subworkflowContext.MATERIAL_INDEX] -%}
+{% endif -%}
+&CONTROL
+    calculation = 'scf'
+    title = ''
+    verbosity = 'low'
+    restart_mode = '{{ input.RESTART_MODE }}'
+    wf_collect = .true.
+    tstress = .true.
+    tprnfor = .true.
+    outdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %}
+    wfcdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %}
+    prefix = '__prefix__'
+    pseudo_dir = {% raw %}'{{ JOB_WORK_DIR }}/pseudo'{% endraw %}
+/
+&SYSTEM
+    ibrav = {{ input.IBRAV }}
+    nat = {{ input.NAT }}
+    ntyp = {{ input.NTYP }}
+    ecutwfc = {{ cutoffs.wavefunction }}
+    ecutrho = {{ cutoffs.density }}
+    occupations = 'fixed'
+    lda_plus_u = .true.
+    lda_plus_u_kind = 0
+    U_projection_type = 'ortho-atomic'
+    {% for row in hubbard -%}
+    Hubbard_U({{ row.atomicSpeciesIndex }}) = {{ row.hubbardUValue }}
+    {% endfor %}
+/
+&ELECTRONS
+    diagonalization = 'david'
+    diago_david_ndim = 4
+    diago_full_acc = .true.
+    mixing_beta = 0.3
+    startingwfc = 'atomic+random'
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+{{ input.ATOMIC_SPECIES }}
+ATOMIC_POSITIONS crystal
+{{ input.ATOMIC_POSITIONS }}
+CELL_PARAMETERS angstrom
+{{ input.CELL_PARAMETERS }}
+K_POINTS automatic
+{% for d in kgrid.dimensions %}{{d}} {% endfor %}{% for s in kgrid.shifts %}{{s}} {% endfor %}

executables/espresso/pw.x.yml

@@ -96,6 +96,35 @@ flavors:
     supportedApplicationVersions:
       - '7.2'
 
+  pw_scf_dft_u_legacy:
+    input:
+      - name: pw_scf_dft_u_legacy.in
+    results:
+      - atomic_forces
+      - band_gaps
+      - fermi_energy
+      - pressure
+      - stress_tensor
+      - total_energy
+      - total_energy_contributions
+      - total_force
+    monitors:
+      - standard_output
+      - convergence_electronic
+    applicationName: espresso
+    executableName: pw.x
+    supportedApplicationVersions:
+      - '5.2.1'
+      - '5.4.0'
+      - '6.0.0'
+      - '6.3'
+      - '6.4.1'
+      - '6.5.0'
+      - '6.6.0'
+      - '6.7.0'
+      - '6.8.0'
+      - '7.0'
+
   pw_esm:
     input:
       - name: pw_esm.in

templates/espresso/pw.x.yml

@@ -99,3 +99,13 @@
     - name: HubbardContextManager
   applicationName: espresso
   executableName: pw.x
+
+- content: !readFile 'assets/espresso/pw_scf_dft_u_legacy.j2.in'
+  name: pw_scf_dft_u_legacy.in
+  contextProviders:
+    - name: KGridFormDataManager
+    - name: QEPWXInputDataManager
+    - name: PlanewaveCutoffDataManager
+    - name: HubbardContextManagerLegacy
+  applicationName: espresso
+  executableName: pw.x