mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-26 21:33:30 +01:00
88 lines
2.3 KiB
INI
88 lines
2.3 KiB
INI
[ao_extra_basis]
|
|
type: character*(256)
|
|
doc: Name of the |ao_extra| basis set
|
|
interface: ezfio
|
|
|
|
[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
|
|
|