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![Kevin Gasperich](/assets/img/avatar_default.png)
instead of real/imag parts read separately, use ezfio to read/write complex arrays with extra dimension of size 2 converter needs to be tested (might need to transpose some axes in arrays) converter has extra garbage that needs to be removed after testing
64 lines
1.4 KiB
INI
64 lines
1.4 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_num_per_kpt]
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type: integer
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doc: Number of |AOs| per kpt
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default: =(ao_basis.ao_num/nuclei.kpt_num)
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interface: ezfio
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