Merge pull request #103 from Exabyte-io/feat/SOF-7123

SOF-7123: new template for DFT+U+V and DFT+U+J
Exabyte-io · Dec 21, 2023 · f9295ec · f9295ec
2 parents 89106c0 + 1ba96cc
commit f9295ec
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Showing 7 changed files with 162 additions and 4 deletions.
diff --git a/assets/espresso/pw_scf_dft_j.j2.in b/assets/espresso/pw_scf_dft_j.j2.in
@@ -0,0 +1,47 @@
+{% 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'
+/
+&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 %}
+HUBBARD {ortho-atomic}
+{% for row in hubbard_j -%}
+{{ row.paramType }} {{ row.atomicSpecies }}-{{ row.atomicOrbital }} {{ row.value }}
+{% endfor -%}
diff --git a/assets/espresso/pw_scf_dft_u.j2.in b/assets/espresso/pw_scf_dft_u.j2.in
@@ -42,6 +42,6 @@ CELL_PARAMETERS angstrom
 K_POINTS automatic
 {% for d in kgrid.dimensions %}{{d}} {% endfor %}{% for s in kgrid.shifts %}{{s}} {% endfor %}
 HUBBARD {ortho-atomic}
-{% for row in hubbard -%}
+{% for row in hubbard_u -%}
 U {{ row.atomicSpecies }}-{{ row.atomicOrbital }} {{ row.hubbardUValue }}
 {% endfor -%}
diff --git a/assets/espresso/pw_scf_dft_v.j2.in b/assets/espresso/pw_scf_dft_v.j2.in
@@ -0,0 +1,50 @@
+{% 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'
+/
+&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 %}
+HUBBARD {ortho-atomic}
+{% for row in hubbard_u -%}
+U {{ row.atomicSpecies }}-{{ row.atomicOrbital }} {{ row.hubbardUValue }}
+{% endfor -%}
+{% for row in hubbard_v -%}
+V {{ row.atomicSpecies }}-{{ row.atomicOrbital }} {{ row.atomicSpecies2 }}-{{ row.atomicOrbital2 }} {{ row.siteIndex }} {{ row.siteIndex2 }} {{ row.hubbardVValue }}
+{% endfor -%}
diff --git a/executables/espresso/pw.x.yml b/executables/espresso/pw.x.yml
@@ -96,6 +96,46 @@ flavors:
     supportedApplicationVersions:
       - '7.2'
 
+  pw_scf_dft_u+v:
+    input:
+      - name: pw_scf_dft_v.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:
+      - '7.2'
+
+  pw_scf_dft_u+j:
+    input:
+      - name: pw_scf_dft_j.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:
+      - '7.2'
+
   pw_scf_dft_u_legacy:
     input:
       - name: pw_scf_dft_u_legacy.in

diff --git a/src/js/data/templates.js b/src/js/data/templates.js
diff --git a/src/js/data/tree.js b/src/js/data/tree.js
diff --git a/templates/espresso/pw.x.yml b/templates/espresso/pw.x.yml
@@ -96,7 +96,28 @@
     - name: KGridFormDataManager
     - name: QEPWXInputDataManager
     - name: PlanewaveCutoffDataManager
-    - name: HubbardContextManager
+    - name: HubbardUContextManager
+  applicationName: espresso
+  executableName: pw.x
+
+- content: !readFile 'assets/espresso/pw_scf_dft_v.j2.in'
+  name: pw_scf_dft_v.in
+  contextProviders:
+    - name: KGridFormDataManager
+    - name: QEPWXInputDataManager
+    - name: PlanewaveCutoffDataManager
+    - name: HubbardUContextManager
+    - name: HubbardVContextManager
+  applicationName: espresso
+  executableName: pw.x
+
+- content: !readFile 'assets/espresso/pw_scf_dft_j.j2.in'
+  name: pw_scf_dft_j.in
+  contextProviders:
+    - name: KGridFormDataManager
+    - name: QEPWXInputDataManager
+    - name: PlanewaveCutoffDataManager
+    - name: HubbardJContextManager
   applicationName: espresso
   executableName: pw.x