mirror of
https://github.com/QuantumPackage/qp2.git
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83ecf1ee2e
{ao,mo}_num_per_kpt were being set as floats in python
now imported explicitly as ints
no default (could maybe fix with // ?)
75 lines
1.6 KiB
INI
75 lines
1.6 KiB
INI
[ao_basis]
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type: character*(256)
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doc: Name of the |AO| basis set
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interface: ezfio
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[ao_num]
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type: integer
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doc: Number of |AOs|
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interface: ezfio, provider
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[ao_prim_num]
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type: integer
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doc: Number of primitives per |AO|
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size: (ao_basis.ao_num)
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interface: ezfio, provider
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[ao_prim_num_max]
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type: integer
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doc: Maximum number of primitives
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default: =maxval(ao_basis.ao_prim_num)
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interface: ezfio
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[ao_nucl]
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type: integer
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doc: Index of the nucleus on which the |AO| is centered
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size: (ao_basis.ao_num)
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interface: ezfio, provider
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[ao_power]
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type: integer
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doc: Powers of x, y and z for each |AO|
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size: (ao_basis.ao_num,3)
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interface: ezfio, provider
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[ao_coef]
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type: double precision
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doc: Primitive coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs.
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size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
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interface: ezfio, provider
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[ao_expo]
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type: double precision
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doc: Exponents for each primitive of each |AO|
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size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
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interface: ezfio, provider
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[ao_md5]
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type: character*(32)
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doc: MD5 key, specific of the |AO| basis
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interface: ezfio, provider
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[ao_cartesian]
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type: logical
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doc: If |true|, use |AOs| in Cartesian coordinates (6d,10f,...)
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interface: ezfio, provider
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default: false
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[ao_normalized]
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type: logical
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doc: Use normalized basis functions
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interface: ezfio, provider
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default: true
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[primitives_normalized]
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type: logical
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doc: Use normalized primitive functions
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interface: ezfio, provider
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default: true
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[ao_num_per_kpt]
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type: integer
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doc: Max number of |AOs| per kpt
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interface: ezfio, provider
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