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SOF-7298: add spin-orbit coupling templates #124

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merged 19 commits into from
Apr 27, 2024
Merged

SOF-7298: add spin-orbit coupling templates #124

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2c3654b
SOF-7298: add spin-orbit coupling templates
pranabdas Apr 20, 2024
5e7c8b9
SOF-7298: adjustments to soc template according to wode provider
pranabdas Apr 20, 2024
0a1d278
SOF-7298: wrap constrained_magnetization string value in quotes
pranabdas Apr 20, 2024
582a017
SOF-7298: set blocks for soc calculation starting from existing charg…
pranabdas Apr 20, 2024
85b06ee
SOF-7298: set spin angles when starting from existing charge density
pranabdas Apr 20, 2024
a57b279
SOF-7298: fix whitespace and renaming
pranabdas Apr 20, 2024
bcbd691
SOF-7298: implement fixed magnetization and set constrained magnetiza…
pranabdas Apr 21, 2024
658d3fa
SOF-7298: remove nspin from soc template
pranabdas Apr 21, 2024
26d0df9
SOF-7298: allow setting lforcet
pranabdas Apr 22, 2024
533b626
SOF-7298: workaround for whitespace issue in nested if conditions
pranabdas Apr 23, 2024
e312e14
SOF-7298: add pw_nscf_soc template
pranabdas Apr 23, 2024
cac3ca2
SOF-7298: add pw_bands_soc template
pranabdas Apr 23, 2024
66be560
SOF-7298: add pw_scf_dft_u_soc_legacy template
pranabdas Apr 23, 2024
2dada6f
SOF-7298: add pw_scf_dft_u_soc template
pranabdas Apr 23, 2024
3e1ff1c
SOF-7298: add pw_nscf_dft_u_soc template
pranabdas Apr 24, 2024
f41bb69
SOF-7298: add pw_bands_dft_u_soc template
pranabdas Apr 24, 2024
433450d
SOF-7298: add pw_nscf_dft_u_soc_legacy template
pranabdas Apr 24, 2024
267870e
SOF-7298: add pw_bands_dft_u_soc_legacy template
pranabdas Apr 24, 2024
470a6e1
SOF-7298: fix pw_bands_dft_u_soc template
pranabdas Apr 24, 2024
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79 changes: 79 additions & 0 deletions assets/espresso/pw_bands_dft_u_soc.j2.in
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{% 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 }}
ecutwfc = {{ cutoffs.wavefunction }}
ecutrho = {{ cutoffs.density }}
occupations = 'smearing'
degauss = 0.005
noncolin = .true.
lspinorb = .true.
{%- if nonCollinearMagnetization.isStartingMagnetization %}
{%- for item in nonCollinearMagnetization.startingMagnetization %}
starting_magnetization({{ item.index }}) = {{ item.value }} {% endfor -%}
{%- endif %}
{%- if nonCollinearMagnetization.isConstrainedMagnetization %}
constrained_magnetization = '{{ nonCollinearMagnetization.constrainedMagnetization.constrainType }}'
lambda = {{ nonCollinearMagnetization.constrainedMagnetization.lambda }}
{%- endif %}
{%- if nonCollinearMagnetization.isConstrainedMagnetization and nonCollinearMagnetization.isFixedMagnetization %}
fixed_magnetization(1) = {{ nonCollinearMagnetization.fixedMagnetization.x }}
fixed_magnetization(2) = {{ nonCollinearMagnetization.fixedMagnetization.y }}
fixed_magnetization(3) = {{ nonCollinearMagnetization.fixedMagnetization.z }}
{%- endif %}
{%- if nonCollinearMagnetization.isExistingChargeDensity and nonCollinearMagnetization.lforcet %}
lforcet = .true.
{%- endif %}
{%- if nonCollinearMagnetization.isExistingChargeDensity and !nonCollinearMagnetization.lforcet %}
lforcet = .false.
{%- endif %}
{%- if nonCollinearMagnetization.isArbitrarySpinDirection %}
{%- for item in nonCollinearMagnetization.spinAngles %}
angle1({{ item.index }}) = {{ item.angle1 }}
angle2({{ item.index }}) = {{ item.angle2 }} {% endfor %}
{%- endif %}
/
&ELECTRONS
diagonalization = 'david'
diago_david_ndim = 4
diago_full_acc = .true.
mixing_beta = 0.3
{%- if nonCollinearMagnetization.isExistingChargeDensity %}
startingpot = 'file'
{%- endif %}
/
&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 -%}
81 changes: 81 additions & 0 deletions assets/espresso/pw_bands_dft_u_soc_legacy.j2.in
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{% 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 }}
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 %}
noncolin = .true.
lspinorb = .true.
{%- if nonCollinearMagnetization.isStartingMagnetization %}
{%- for item in nonCollinearMagnetization.startingMagnetization %}
starting_magnetization({{ item.index }}) = {{ item.value }} {% endfor -%}
{%- endif %}
{%- if nonCollinearMagnetization.isConstrainedMagnetization %}
constrained_magnetization = '{{ nonCollinearMagnetization.constrainedMagnetization.constrainType }}'
lambda = {{ nonCollinearMagnetization.constrainedMagnetization.lambda }}
{%- endif %}
{%- if nonCollinearMagnetization.isConstrainedMagnetization and nonCollinearMagnetization.isFixedMagnetization %}
fixed_magnetization(1) = {{ nonCollinearMagnetization.fixedMagnetization.x }}
fixed_magnetization(2) = {{ nonCollinearMagnetization.fixedMagnetization.y }}
fixed_magnetization(3) = {{ nonCollinearMagnetization.fixedMagnetization.z }}
{%- endif %}
{%- if nonCollinearMagnetization.isExistingChargeDensity and nonCollinearMagnetization.lforcet %}
lforcet = .true.
{%- endif %}
{%- if nonCollinearMagnetization.isExistingChargeDensity and !nonCollinearMagnetization.lforcet %}
lforcet = .false.
{%- endif %}
{%- if nonCollinearMagnetization.isArbitrarySpinDirection %}
{%- for item in nonCollinearMagnetization.spinAngles %}
angle1({{ item.index }}) = {{ item.angle1 }}
angle2({{ item.index }}) = {{ item.angle2 }} {% endfor %}
{%- endif %}
/
&ELECTRONS
diagonalization = 'david'
diago_david_ndim = 4
diago_full_acc = .true.
mixing_beta = 0.3
{%- if nonCollinearMagnetization.isExistingChargeDensity %}
startingpot = 'file'
{%- endif %}
/
&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 %}
72 changes: 72 additions & 0 deletions assets/espresso/pw_bands_soc.j2.in
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{% 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 }}
ecutwfc = {{ cutoffs.wavefunction }}
ecutrho = {{ cutoffs.density }}
occupations = 'smearing'
degauss = 0.005
noncolin = .true.
lspinorb = .true.
{%- if nonCollinearMagnetization.isStartingMagnetization %}
{%- for item in nonCollinearMagnetization.startingMagnetization %}
starting_magnetization({{ item.index }}) = {{ item.value }} {% endfor -%}
{%- endif %}
{%- if nonCollinearMagnetization.isConstrainedMagnetization %}
constrained_magnetization = '{{ nonCollinearMagnetization.constrainedMagnetization.constrainType }}'
lambda = {{ nonCollinearMagnetization.constrainedMagnetization.lambda }}
{%- endif %}
{%- if nonCollinearMagnetization.isConstrainedMagnetization and nonCollinearMagnetization.isFixedMagnetization %}
fixed_magnetization(1) = {{ nonCollinearMagnetization.fixedMagnetization.x }}
fixed_magnetization(2) = {{ nonCollinearMagnetization.fixedMagnetization.y }}
fixed_magnetization(3) = {{ nonCollinearMagnetization.fixedMagnetization.z }}
{%- endif %}
{%- if nonCollinearMagnetization.isExistingChargeDensity and nonCollinearMagnetization.lforcet %}
lforcet = .true.
{%- endif %}
{%- if nonCollinearMagnetization.isExistingChargeDensity and !nonCollinearMagnetization.lforcet %}
lforcet = .false.
{%- endif %}
{%- if nonCollinearMagnetization.isArbitrarySpinDirection %}
{%- for item in nonCollinearMagnetization.spinAngles %}
angle1({{ item.index }}) = {{ item.angle1 }}
angle2({{ item.index }}) = {{ item.angle2 }} {% 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 %}
77 changes: 77 additions & 0 deletions assets/espresso/pw_nscf_dft_u_soc.j2.in
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&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 }}
ecutwfc = {{ cutoffs.wavefunction }}
ecutrho = {{ cutoffs.density }}
occupations = 'smearing'
degauss = 0.005
noncolin = .true.
lspinorb = .true.
{%- if nonCollinearMagnetization.isStartingMagnetization %}
{%- for item in nonCollinearMagnetization.startingMagnetization %}
starting_magnetization({{ item.index }}) = {{ item.value }} {% endfor -%}
{%- endif %}
{%- if nonCollinearMagnetization.isConstrainedMagnetization %}
constrained_magnetization = '{{ nonCollinearMagnetization.constrainedMagnetization.constrainType }}'
lambda = {{ nonCollinearMagnetization.constrainedMagnetization.lambda }}
{%- endif %}
{%- if nonCollinearMagnetization.isConstrainedMagnetization and nonCollinearMagnetization.isFixedMagnetization %}
fixed_magnetization(1) = {{ nonCollinearMagnetization.fixedMagnetization.x }}
fixed_magnetization(2) = {{ nonCollinearMagnetization.fixedMagnetization.y }}
fixed_magnetization(3) = {{ nonCollinearMagnetization.fixedMagnetization.z }}
{%- endif %}
{%- if nonCollinearMagnetization.isExistingChargeDensity and nonCollinearMagnetization.lforcet %}
lforcet = .true.
{%- endif %}
{%- if nonCollinearMagnetization.isExistingChargeDensity and !nonCollinearMagnetization.lforcet %}
lforcet = .false.
{%- endif %}
{%- if nonCollinearMagnetization.isArbitrarySpinDirection %}
{%- for item in nonCollinearMagnetization.spinAngles %}
angle1({{ item.index }}) = {{ item.angle1 }}
angle2({{ item.index }}) = {{ item.angle2 }} {% 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
{%- if nonCollinearMagnetization.isExistingChargeDensity %}
startingpot = 'file'
{%- endif %}
/
&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 -%}
79 changes: 79 additions & 0 deletions assets/espresso/pw_nscf_dft_u_soc_legacy.j2.in
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&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 }}
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 %}
noncolin = .true.
lspinorb = .true.
{%- if nonCollinearMagnetization.isStartingMagnetization %}
{%- for item in nonCollinearMagnetization.startingMagnetization %}
starting_magnetization({{ item.index }}) = {{ item.value }} {% endfor -%}
{%- endif %}
{%- if nonCollinearMagnetization.isConstrainedMagnetization %}
constrained_magnetization = '{{ nonCollinearMagnetization.constrainedMagnetization.constrainType }}'
lambda = {{ nonCollinearMagnetization.constrainedMagnetization.lambda }}
{%- endif %}
{%- if nonCollinearMagnetization.isConstrainedMagnetization and nonCollinearMagnetization.isFixedMagnetization %}
fixed_magnetization(1) = {{ nonCollinearMagnetization.fixedMagnetization.x }}
fixed_magnetization(2) = {{ nonCollinearMagnetization.fixedMagnetization.y }}
fixed_magnetization(3) = {{ nonCollinearMagnetization.fixedMagnetization.z }}
{%- endif %}
{%- if nonCollinearMagnetization.isExistingChargeDensity and nonCollinearMagnetization.lforcet %}
lforcet = .true.
{%- endif %}
{%- if nonCollinearMagnetization.isExistingChargeDensity and !nonCollinearMagnetization.lforcet %}
lforcet = .false.
{%- endif %}
{%- if nonCollinearMagnetization.isArbitrarySpinDirection %}
{%- for item in nonCollinearMagnetization.spinAngles %}
angle1({{ item.index }}) = {{ item.angle1 }}
angle2({{ item.index }}) = {{ item.angle2 }} {% 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
{%- if nonCollinearMagnetization.isExistingChargeDensity %}
startingpot = 'file'
{%- endif %}
/
&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 %}
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