2015-07-02 15:55:57 +02:00
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[ao_basis]
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type: character*(256)
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2016-01-27 00:19:08 +01:00
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doc: name of the AO basis set
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2015-07-02 15:55:57 +02:00
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interface: ezfio
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[ao_num]
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type: integer
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2016-01-27 00:19:08 +01:00
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doc: number of AOs
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2015-07-02 16:51:56 +02:00
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interface: ezfio, provider
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2015-07-02 15:55:57 +02:00
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[ao_prim_num]
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type: integer
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2015-07-03 10:35:17 +02:00
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doc: Number of primitives per atomic orbital
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size: (ao_basis.ao_num)
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interface: ezfio, provider
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2015-07-02 15:55:57 +02:00
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[ao_prim_num_max]
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type: integer
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2015-07-03 10:35:17 +02:00
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doc: number of primitive maximun
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2015-07-02 16:51:56 +02:00
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default: =maxval(ao_basis.ao_prim_num)
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2015-07-02 15:55:57 +02:00
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interface: ezfio
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[ao_nucl]
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type: integer
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2016-01-27 00:19:08 +01:00
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doc: Index of the nucleus on which the AO is centered
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2015-07-03 10:35:17 +02:00
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size: (ao_basis.ao_num)
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interface: ezfio, provider
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2015-07-02 15:55:57 +02:00
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[ao_power]
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type: integer
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2016-01-27 00:19:08 +01:00
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doc: Powers of x, y and z for each AO
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2015-07-02 15:55:57 +02:00
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size: (ao_basis.ao_num,3)
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2015-07-03 10:35:17 +02:00
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interface: ezfio, provider
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2015-07-02 15:55:57 +02:00
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[ao_coef]
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type: double precision
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2016-01-27 00:19:08 +01:00
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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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2015-07-02 15:55:57 +02:00
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size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
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2015-07-03 10:35:17 +02:00
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interface: ezfio, provider
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2015-07-02 15:55:57 +02:00
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[ao_expo]
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type: double precision
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2016-01-27 00:19:08 +01:00
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doc: Exponents for each primitive of each AO
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2015-07-02 15:55:57 +02:00
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size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
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2015-07-03 10:35:17 +02:00
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interface: ezfio, provider
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2015-07-02 15:55:57 +02:00
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[ao_md5]
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type: character*(32)
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2016-01-27 00:19:08 +01:00
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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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2016-09-28 20:27:59 +02:00
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[integral_overlap]
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type: double precision
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doc: Overlap integrals in AO basis set
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size: (ao_basis.ao_num,ao_basis.ao_num)
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interface: ezfio
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default: false
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[integral_nuclear]
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type: double precision
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doc: Nucleus-electron integrals in AO basis set
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size: (ao_basis.ao_num,ao_basis.ao_num)
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interface: ezfio
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default: false
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[integral_kinetic]
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type: double precision
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doc: Kinetic energy integrals in AO basis set
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size: (ao_basis.ao_num,ao_basis.ao_num)
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interface: ezfio
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default: false
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