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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-14 19:51:30 +02:00
qp2/src/basis/EZFIO.cfg

76 lines
1.5 KiB
INI

[basis]
type: character*(256)
doc: Name of the |AO| basis set
interface: ezfio, provider
[typ]
type: character*(32)
doc: Type of basis set. Only 'Gaussian' is supported
interface: ezfio, provider
[shell_num]
type: integer
doc: Number of shells
interface: ezfio, provider
[nucleus_shell_num]
type: integer
doc: Number of shells per nucleus
size: (nuclei.nucl_num)
interface: ezfio, provider
[shell_normalization_factor]
type: double precision
doc: Normalization factor applied to the whole shell, ex $1/\sqrt{ <d_{z^2}|d_{z^2}>}$
size: (basis.shell_num)
interface: ezfio
[shell_ang_mom]
type: integer
doc: Angular momentum of each shell
size: (basis.shell_num)
interface: ezfio, provider
[shell_prim_num]
type: integer
doc: Number of primitives in a shell
size: (basis.shell_num)
interface: ezfio, provider
[shell_index]
type: integer
doc: Index of the shell for each primitive
size: (basis.prim_num)
interface: ezfio, provider
[basis_nucleus_index]
type: integer
doc: Nucleus on which the shell is centered
size: (basis.shell_num)
interface: ezfio, provider
[prim_normalization_factor]
type: double precision
doc: Normalization factor applied to each primitive
size: (basis.prim_num)
interface: ezfio
[prim_num]
type: integer
doc: Total number of primitives
interface: ezfio, provider
[prim_coef]
type: double precision
doc: Primitive coefficients
size: (basis.prim_num)
interface: ezfio, provider
[prim_expo]
type: double precision
doc: Exponents in the shell
size: (basis.prim_num)
interface: ezfio, provider