Merge pull request #122 from Exabyte-io/feat/SOF-7315

SOF-7315: support constrained magnetization calculation in espresso
Exabyte-io · Apr 5, 2024 · 74a2847 · 74a2847
2 parents 22e97b9 + 4cfec90
commit 74a2847
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diff --git a/.github/workflows/cicd.yml b/.github/workflows/cicd.yml
@@ -61,8 +61,7 @@ jobs:
       matrix:
         node-version:
           - 14.x
-          - 16.x
-          - 18.x
+          - 20.x
 
     steps:
       - name: Checkout this repository

diff --git a/assets/espresso/pw_bands_dft_j_magn.j2.in b/assets/espresso/pw_bands_dft_j_magn.j2.in
@@ -0,0 +1,57 @@
+{% 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
+{%- if collinearMagnetization.isTotalMagnetization %}
+    tot_magnetization = {{ collinearMagnetization.totalMagnetization }}
+{%- else %}
+{%- for item in collinearMagnetization.startingMagnetization %}
+    starting_magnetization({{ item.index }}) = {{ item.value }} {% endfor -%}
+{%- 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 crystal_b
+{{kpath.length}}
+{% for point in kpath -%}
+{% for d in point.coordinates %}{{d}} {% endfor -%}{{point.steps}}
+{% endfor %}
+HUBBARD {ortho-atomic}
+{% for row in hubbard_j -%}
+{{ row.paramType }} {{ row.atomicSpecies }}-{{ row.atomicOrbital }} {{ row.value }}
+{% endfor -%}
diff --git a/assets/espresso/pw_bands_dft_u_magn.j2.in b/assets/espresso/pw_bands_dft_u_magn.j2.in
@@ -0,0 +1,57 @@
+{% 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
+{%- if collinearMagnetization.isTotalMagnetization %}
+    tot_magnetization = {{ collinearMagnetization.totalMagnetization }}
+{%- else %}
+{%- for item in collinearMagnetization.startingMagnetization %}
+    starting_magnetization({{ item.index }}) = {{ item.value }} {% endfor -%}
+{%- 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 crystal_b
+{{kpath.length}}
+{% for point in kpath -%}
+{% for d in point.coordinates %}{{d}} {% endfor -%}{{point.steps}}
+{% endfor %}
+HUBBARD {ortho-atomic}
+{% for row in hubbard_u -%}
+U {{ row.atomicSpecies }}-{{ row.atomicOrbital }} {{ row.hubbardUValue }}
+{% endfor -%}
diff --git a/assets/espresso/pw_bands_dft_u_magn_legacy.j2.in b/assets/espresso/pw_bands_dft_u_magn_legacy.j2.in
@@ -0,0 +1,59 @@
+{% 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
+    lda_plus_u = .true.
+    lda_plus_u_kind = 0
+    U_projection_type = 'ortho-atomic'
+    {%- for row in hubbard_legacy %}
+    Hubbard_U({{ row.atomicSpeciesIndex }}) = {{ row.hubbardUValue }}
+    {%- endfor %}
+{%- if collinearMagnetization.isTotalMagnetization %}
+    tot_magnetization = {{ collinearMagnetization.totalMagnetization }}
+{%- else %}
+{%- for item in collinearMagnetization.startingMagnetization %}
+    starting_magnetization({{ item.index }}) = {{ item.value }} {% endfor -%}
+{%- 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 crystal_b
+{{kpath.length}}
+{% for point in kpath -%}
+{% for d in point.coordinates %}{{d}} {% endfor -%}{{point.steps}}
+{% endfor %}
diff --git a/assets/espresso/pw_bands_dft_v_magn.j2.in b/assets/espresso/pw_bands_dft_v_magn.j2.in
@@ -0,0 +1,60 @@
+{% 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
+{%- if collinearMagnetization.isTotalMagnetization %}
+    tot_magnetization = {{ collinearMagnetization.totalMagnetization }}
+{%- else %}
+{%- for item in collinearMagnetization.startingMagnetization %}
+    starting_magnetization({{ item.index }}) = {{ item.value }} {% endfor -%}
+{%- 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 crystal_b
+{{kpath.length}}
+{% for point in kpath -%}
+{% for d in point.coordinates %}{{d}} {% endfor -%}{{point.steps}}
+{% 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/assets/espresso/pw_bands_magn.j2.in b/assets/espresso/pw_bands_magn.j2.in
@@ -23,9 +23,12 @@
     ecutrho = {{ cutoffs.density }}
     occupations = 'smearing'
     degauss = 0.005
-{%- for item in starting_magnetization %}
-    starting_magnetization({{ item.index }}) = {{ item.value }}
-{%- endfor %}
+{%- if collinearMagnetization.isTotalMagnetization %}
+    tot_magnetization = {{ collinearMagnetization.totalMagnetization }}
+{%- else %}
+{%- for item in collinearMagnetization.startingMagnetization %}
+    starting_magnetization({{ item.index }}) = {{ item.value }} {% endfor -%}
+{%- endif %}
 /
 &ELECTRONS
     diagonalization = 'david'

diff --git a/assets/espresso/pw_nscf_dft_j_magn.j2.in b/assets/espresso/pw_nscf_dft_j_magn.j2.in
@@ -0,0 +1,55 @@
+&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
+{%- if collinearMagnetization.isTotalMagnetization %}
+    tot_magnetization = {{ collinearMagnetization.totalMagnetization }}
+{%- else %}
+{%- for item in collinearMagnetization.startingMagnetization %}
+    starting_magnetization({{ item.index }}) = {{ item.value }} {% endfor -%}
+{%- endif %}
+{%- 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 %}
+HUBBARD {ortho-atomic}
+{% for row in hubbard_j -%}
+{{ row.paramType }} {{ row.atomicSpecies }}-{{ row.atomicOrbital }} {{ row.value }}
+{% endfor -%}
diff --git a/assets/espresso/pw_nscf_dft_u_magn.j2.in b/assets/espresso/pw_nscf_dft_u_magn.j2.in
@@ -0,0 +1,55 @@
+&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
+{%- if collinearMagnetization.isTotalMagnetization %}
+    tot_magnetization = {{ collinearMagnetization.totalMagnetization }}
+{%- else %}
+{%- for item in collinearMagnetization.startingMagnetization %}
+    starting_magnetization({{ item.index }}) = {{ item.value }} {% endfor -%}
+{%- endif %}
+{%- 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 %}
+HUBBARD {ortho-atomic}
+{% for row in hubbard_u -%}
+U {{ row.atomicSpecies }}-{{ row.atomicOrbital }} {{ row.hubbardUValue }}
+{% endfor -%}
-Original file line number
+Diff line change
@@ Expand Up / @@ -61,8 +61,7 @@ jobs: @@
           matrix:
             node-version:
               - 14.x
-              - 16.x
-              - 18.x
+              - 20.x
         steps:
           - name: Checkout this repository
@@ Expand Down @@