2021-05-21 16:42:48 +02:00
|
|
|
[basis]
|
|
|
|
|
type: character*(256)
|
|
|
|
|
doc: Name of the |AO| basis set
|
2021-05-21 18:26:50 +02:00
|
|
|
interface: ezfio, provider
|
|
|
|
|
|
|
|
|
|
[typ]
|
|
|
|
|
type: character*(32)
|
|
|
|
|
doc: Type of basis set. Only 'Gaussian' is supported
|
|
|
|
|
interface: ezfio, provider
|
2021-05-21 16:42:48 +02:00
|
|
|
|
|
|
|
|
[shell_num]
|
|
|
|
|
type: integer
|
|
|
|
|
doc: Number of shells
|
|
|
|
|
interface: ezfio, provider
|
|
|
|
|
|
2021-06-11 14:18:23 +02:00
|
|
|
[nucleus_shell_num]
|
|
|
|
|
type: integer
|
|
|
|
|
doc: Number of shells per nucleus
|
|
|
|
|
size: (nuclei.nucl_num)
|
|
|
|
|
interface: ezfio, provider
|
|
|
|
|
|
2021-05-21 16:42:48 +02:00
|
|
|
[shell_normalization_factor]
|
|
|
|
|
type: double precision
|
2021-06-01 17:09:59 +02:00
|
|
|
doc: Normalization factor applied to the whole shell, ex $1/\sqrt{ <d_{z^2}|d_{z^2}>}$
|
2021-05-21 16:42:48 +02:00
|
|
|
size: (basis.shell_num)
|
2021-05-24 21:55:14 +02:00
|
|
|
interface: ezfio
|
2021-05-21 16:42:48 +02:00
|
|
|
|
2021-05-21 18:26:50 +02:00
|
|
|
[shell_ang_mom]
|
|
|
|
|
type: integer
|
|
|
|
|
doc: Angular momentum of each shell
|
|
|
|
|
size: (basis.shell_num)
|
|
|
|
|
interface: ezfio, provider
|
|
|
|
|
|
2021-05-21 16:42:48 +02:00
|
|
|
[shell_prim_num]
|
|
|
|
|
type: integer
|
2021-05-21 18:26:50 +02:00
|
|
|
doc: Number of primitives in a shell
|
2021-05-21 16:42:48 +02:00
|
|
|
size: (basis.shell_num)
|
|
|
|
|
interface: ezfio, provider
|
|
|
|
|
|
|
|
|
|
[shell_prim_index]
|
|
|
|
|
type: integer
|
2021-10-12 16:01:16 +02:00
|
|
|
doc: Index of the first primitive of the shell
|
2021-05-21 16:42:48 +02:00
|
|
|
size: (basis.shell_num)
|
|
|
|
|
interface: ezfio, provider
|
|
|
|
|
|
2021-06-11 14:18:23 +02:00
|
|
|
[basis_nucleus_index]
|
2021-05-21 16:42:48 +02:00
|
|
|
type: integer
|
|
|
|
|
doc: Index of the nucleus on which the shell is centered
|
2021-06-11 14:18:23 +02:00
|
|
|
size: (nuclei.nucl_num)
|
2021-05-21 16:42:48 +02:00
|
|
|
interface: ezfio, provider
|
|
|
|
|
|
2021-06-01 17:09:59 +02:00
|
|
|
[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]
|
2021-05-21 16:42:48 +02:00
|
|
|
type: double precision
|
|
|
|
|
doc: Primitive coefficients
|
2021-05-21 18:26:50 +02:00
|
|
|
size: (basis.prim_num)
|
2021-05-21 16:42:48 +02:00
|
|
|
interface: ezfio, provider
|
|
|
|
|
|
2021-06-01 17:09:59 +02:00
|
|
|
[prim_expo]
|
2021-05-21 16:42:48 +02:00
|
|
|
type: double precision
|
|
|
|
|
doc: Exponents in the shell
|
2021-05-21 18:26:50 +02:00
|
|
|
size: (basis.prim_num)
|
2021-05-21 16:42:48 +02:00
|
|
|
interface: ezfio, provider
|
|
|
|
|
|
|
|
|
|
|
