Merge pull request #119 from Exabyte-io/feat/SOF-6927

SOF-6927: support collinear spin calculation in qe
Exabyte-io · Mar 21, 2024 · abd5b8f · abd5b8f
2 parents 786a285 + 4a9bb4e
commit abd5b8f
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Showing 7 changed files with 230 additions and 18 deletions.
diff --git a/assets/espresso/pw_bands_magn.j2.in b/assets/espresso/pw_bands_magn.j2.in
@@ -0,0 +1,50 @@
+{% if subworkflowContext.MATERIAL_INDEX %}
+{%- set input = input.perMaterial[subworkflowContext.MATERIAL_INDEX] -%}
+{% endif -%}
+&CONTROL
+    calculation = 'bands'
+    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_WITH_LABELS }}
+    nspin = 2
+    ecutwfc = {{ cutoffs.wavefunction }}
+    ecutrho = {{ cutoffs.density }}
+    occupations = 'smearing'
+    degauss = 0.005
+{%- for item in starting_magnetization %}
+    starting_magnetization({{ item.index }}) = {{ item.value }}
+{%- endfor %}
+/
+&ELECTRONS
+    diagonalization = 'david'
+    diago_david_ndim = 4
+    diago_full_acc = .true.
+    mixing_beta = 0.3
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+{{ input.ATOMIC_SPECIES_WITH_LABELS }}
+ATOMIC_POSITIONS crystal
+{{ input.ATOMIC_POSITIONS }}
+CELL_PARAMETERS angstrom
+{{ input.CELL_PARAMETERS }}
+K_POINTS crystal_b
+{{kpath.length}}
+{% for point in kpath -%}
+{% for d in point.coordinates %}{{d}} {% endfor -%}{{point.steps}}
+{% endfor %}
diff --git a/assets/espresso/pw_nscf_magn.j2.in b/assets/espresso/pw_nscf_magn.j2.in
@@ -0,0 +1,48 @@
+&CONTROL
+    calculation = 'nscf'
+    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_WITH_LABELS }}
+    nspin = 2
+    ecutwfc = {{ cutoffs.wavefunction }}
+    ecutrho = {{ cutoffs.density }}
+    occupations = 'smearing'
+    degauss = 0.005
+{%- for item in starting_magnetization %}
+    starting_magnetization({{ item.index }}) = {{ item.value }}
+{%- endfor %}
+{%- if subworkflowContext.NO_SYMMETRY_NO_INVERSION %}
+    nosym = .true.
+    noinv = .true.
+{%- endif %}
+/
+&ELECTRONS
+    diagonalization = 'david'
+    diago_david_ndim = 4
+    diago_full_acc = .true.
+    mixing_beta = 0.3
+/
+&IONS
+/
+&CELL
+/
+ATOMIC_SPECIES
+{{ input.ATOMIC_SPECIES_WITH_LABELS }}
+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 %}
diff --git a/assets/espresso/pw_scf_magn.j2.in b/assets/espresso/pw_scf_magn.j2.in
@@ -0,0 +1,48 @@
+{% 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_WITH_LABELS }}
+    nspin = 2
+    ecutwfc = {{ cutoffs.wavefunction }}
+    ecutrho = {{ cutoffs.density }}
+    occupations = 'smearing'
+    degauss = 0.005
+{%- for item in starting_magnetization %}
+    starting_magnetization({{ item.index }}) = {{ item.value }}
+{%- 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_WITH_LABELS }}
+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 %}
diff --git a/executables/espresso/pw.x.yml b/executables/espresso/pw.x.yml
@@ -76,6 +76,22 @@ flavors:
     applicationName: espresso
     executableName: pw.x
 
+  pw_scf_kpt_conv:
+    input:
+      - name: pw_scf_kpt_conv.in
+    results:
+      - total_energy
+      - fermi_energy
+      - pressure
+      - atomic_forces
+      - total_force
+      - stress_tensor
+    monitors:
+      - standard_output
+      - convergence_electronic
+    applicationName: espresso
+    executableName: pw.x
+
   pw_scf_dft_u:
     input:
       - name: pw_scf_dft_u.in
@@ -168,6 +184,23 @@ flavors:
       - '6.8.0'
       - '7.0'
 
+  pw_scf_magn:
+    input:
+      - name: pw_scf_magn.in
+    results:
+      - atomic_forces
+      - fermi_energy
+      - pressure
+      - stress_tensor
+      - total_energy
+      - total_energy_contributions
+      - total_force
+    monitors:
+      - standard_output
+      - convergence_electronic
+    applicationName: espresso
+    executableName: pw.x
+
   pw_esm:
     input:
       - name: pw_esm.in
@@ -217,6 +250,17 @@ flavors:
     applicationName: espresso
     executableName: pw.x
 
+  pw_nscf_magn:
+    input:
+      - name: pw_nscf_magn.in
+    results:
+      - fermi_energy
+      - band_gaps
+    monitors:
+      - standard_output
+    applicationName: espresso
+    executableName: pw.x
+
   pw_bands:
     input:
       - name: pw_bands.in
@@ -225,6 +269,14 @@ flavors:
     applicationName: espresso
     executableName: pw.x
 
+  pw_bands_magn:
+    input:
+      - name: pw_bands_magn.in
+    monitors:
+      - standard_output
+    applicationName: espresso
+    executableName: pw.x
+
   pw_relax:
     input:
       - name: pw_relax.in
@@ -261,22 +313,6 @@ flavors:
     applicationName: espresso
     executableName: pw.x
 
-  pw_scf_kpt_conv:
-    input:
-      - name: pw_scf_kpt_conv.in
-    results:
-      - total_energy
-      - fermi_energy
-      - pressure
-      - atomic_forces
-      - total_force
-      - stress_tensor
-    monitors:
-      - standard_output
-      - convergence_electronic
-    applicationName: espresso
-    executableName: pw.x
-
   pw_md:
     input:
       - name: pw_md.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
@@ -140,3 +140,33 @@
 # pw.x md calculation, also there seems to be no effective electron mass in pw.x
   applicationName: espresso
   executableName: pw.x
+
+- content: !readFile 'assets/espresso/pw_scf_magn.j2.in'
+  name: pw_scf_magn.in
+  contextProviders:
+    - name: KGridFormDataManager
+    - name: QEPWXInputDataManager
+    - name: PlanewaveCutoffDataManager
+    - name: CollinearMagnetizationDataManager
+  applicationName: espresso
+  executableName: pw.x
+
+- content: !readFile 'assets/espresso/pw_nscf_magn.j2.in'
+  name: pw_nscf_magn.in
+  contextProviders:
+    - name: KGridFormDataManager
+    - name: QEPWXInputDataManager
+    - name: PlanewaveCutoffDataManager
+    - name: CollinearMagnetizationDataManager
+  applicationName: espresso
+  executableName: pw.x
+
+- content: !readFile 'assets/espresso/pw_bands_magn.j2.in'
+  name: pw_bands_magn.in
+  contextProviders:
+    - name: KPathFormDataManager
+    - name: QEPWXInputDataManager
+    - name: PlanewaveCutoffDataManager
+    - name: CollinearMagnetizationDataManager
+  applicationName: espresso
+  executableName: pw.x