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Original file line number | Diff line number | Diff line change |
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@@ -1,67 +1,5 @@ | ||
{% if subworkflowContext.MATERIAL_INDEX %} | ||
{%- set input = input.perMaterial[subworkflowContext.MATERIAL_INDEX] -%} | ||
{% endif -%} | ||
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&CONTROL | ||
{%- for key, value in CONTROL %} | ||
{%- for key, value in input.CONTROL %} | ||
{{ key }} = {{ value }} | ||
{%- endfor %} | ||
/ | ||
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&SYSTEM | ||
{%- for key, value in SYSTEM %} | ||
{{ key }} = {{ value }} | ||
{%- endfor %} | ||
/ | ||
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&ELECTRONS | ||
{%- for key, value in ELECTRON %} | ||
{{ key }} = {{ value }} | ||
{%- endfor %} | ||
/ | ||
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{% if IONS %}&IONS | ||
{%- for key, value in IONS %} | ||
{{ key }} = {{ value }} | ||
{%- endfor %} | ||
/{% endif -%} | ||
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{% if CELL %}&CELL | ||
{%- for key, value in CELL %} | ||
{{ key }} = {{ value }} | ||
{%- endfor %} | ||
/{% endif -%} | ||
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ATOMIC_SPECIES | ||
{% for species in ATOMIC_SPECIES -%} | ||
{{species.X}} {{species.Mass_x}} {{species.PseudoPot_x}} | ||
{% endfor %} | ||
ATOMIC_POSITIONS {{ATOMIC_POSITIONS.card_option}} | ||
{% for position in ATOMIC_POSITIONS.positions -%} | ||
{{position.X}} {{position.x}} {{position.y}} {{position.z}} {% if 'if_pos(1)' in position -%} {{position["if_pos(1)"]}} {% endif -%} {% if 'if_pos(2)' in position -%} {{position["if_pos(2)"]}} {% endif -%} {% if 'if_pos(3)' in position -%} {{position["if_pos(3)"]}} {% endif %} | ||
{% endfor -%} | ||
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{% if nCELL_PARAMETERS %}\nCELL_PARAMETERS {{CELL_PARAMETERS.card_option}} | ||
{{CELL_PARAMETERS.v1[0]}} {{CELL_PARAMETERS.v1[1]}} {{CELL_PARAMETERS.v1[2]}} | ||
{{CELL_PARAMETERS.v2[0]}} {{CELL_PARAMETERS.v2[1]}} {{CELL_PARAMETERS.v2[2]}} | ||
{{CELL_PARAMETERS.v3[0]}} {{CELL_PARAMETERS.v3[1]}} {{CELL_PARAMETERS.v3[2]}} | ||
{% endif %} | ||
K_POINTS {{K_POINTS.card_option}} | ||
{% if K_POINTS.card_option == "automatic" %}{% for d in K_POINTS.kgrid.dimensions %}{{ d }} {% endfor %}{% for s in K_POINTS.kgrid.shifts %}{{ s }} {% endfor %} | ||
{% elif K_POINTS.card_option in ["tpiba", "crystal", "tpiba_b", "crystal_b", "tpiba_c", "crystal_c"] %} | ||
nks | ||
{% for point in K_POINTS.points %} | ||
{{ point.xk_x }} {{ point.xk_y }} {{ point.xk_z }} {{ point.wk }} | ||
{% endfor %} | ||
{% elif K_POINTS.card_option == "gamma" %} | ||
{%- endif %} | ||
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||
{% if HUBBARD %}HUBBARD {{HUBBARD.card_option}} | ||
{% for row in HUBBARD.values -%} | ||
{% if row.paramType == V -%} | ||
{{row.V}} {{ row["label(I)"] }}-{{ row["manifold(I)"] }} {{ row["label(J)"] }}-{{ row["manifold(J)"] }} {{row.I}} {{row.J}} {{ row.v_val }} | ||
{% else -%} | ||
{{row.paramType}} {{ row.label }}-{{ row.manifold }} {{ row.paramValue }} | ||
{% endif %} | ||
{%- endfor -%} | ||
{% endif %} |