qp2/plugins/local/ao_extra_basis/EZFIO.cfg

[ao_extra_basis]
type: character*(256)
doc: Name of the |ao_extra| basis set
interface: ezfio

[ao_extra_only_1s]
type: logical
doc: If |true|, you know that the additional AO basis is built only with 1s functions 
interface: ezfio, provider
default: true

[ao_extra_num]
type: integer
doc: Number of |ao_extras|
interface: ezfio, provider

[ao_extra_prim_num]
type: integer
doc: Number of primitives per |ao_extra|
size: (ao_extra_basis.ao_extra_num)
interface: ezfio, provider

[ao_extra_prim_num_max]
type: integer
doc: Maximum number of primitives
default: =maxval(ao_extra_basis.ao_extra_prim_num)
interface: ezfio

[ao_extra_nucl]
type: integer
doc: Index of the nucleus on which the |ao_extra| is centered
size: (ao_extra_basis.ao_extra_num)
interface: ezfio, provider

[ao_extra_power]
type: integer
doc: Powers of x, y and z for each |ao_extra|
size: (ao_extra_basis.ao_extra_num,3)
interface: ezfio, provider

[ao_extra_coef]
type: double precision
doc: Primitive coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** ao_extras.
size: (ao_extra_basis.ao_extra_num,ao_extra_basis.ao_extra_prim_num_max)
interface: ezfio, provider

[ao_extra_expo]
type: double precision
doc: Exponents for each primitive of each |ao_extra|
size: (ao_extra_basis.ao_extra_num,ao_extra_basis.ao_extra_prim_num_max)
interface: ezfio, provider

[ao_extra_md5]
type: character*(32)
doc: MD5 key, specific of the |ao_extra| basis
interface: ezfio, provider

[ao_extra_cartesian]
type: logical
doc: If |true|, use |ao_extras| in Cartesian coordinates (6d,10f,...)
interface: ezfio, provider
default: false

[ao_extra_normalized]
type: logical
doc: Use normalized basis functions
interface: ezfio, provider
default: true

[primitives_normalized_extra]
type: logical
doc: Use normalized primitive functions
interface: ezfio, provider
default: true

[ao_extra_expo_im]
type: double precision
doc: imag part for Exponents for each primitive of each cGTOs |ao_extra|
size: (ao_extra_basis.ao_extra_num,ao_extra_basis.ao_extra_prim_num_max)
interface: ezfio, provider

[ao_extra_expo_pw]
type: double precision
doc: plane wave part for each primitive GTOs |ao_extra|
size: (3,ao_extra_basis.ao_extra_num,ao_extra_basis.ao_extra_prim_num_max)
interface: ezfio, provider

[ao_extra_expo_phase]
type: double precision
doc: phase shift for each primitive GTOs |ao_extra|
size: (3,ao_extra_basis.ao_extra_num,ao_extra_basis.ao_extra_prim_num_max)
interface: ezfio, provider

[ao_extra_one_e_dm]
type: double precision
doc: reduced density matrix on the ao extra basis 
size: (ao_extra_basis.ao_extra_num,ao_extra_basis.ao_extra_num)
interface: ezfio, provider

[ao_extra_center]
type: double precision
doc: shift with which the atoms are shifted to mimick p functions
interface: ezfio