mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-26 07:02:14 +02:00
77 lines
1.5 KiB
INI
77 lines
1.5 KiB
INI
[pseudo_klocmax]
|
|
doc: test
|
|
type:integer
|
|
interface: input_without_default
|
|
|
|
[pseudo_n_k]
|
|
doc: test
|
|
type: integer
|
|
interface: input_without_default
|
|
size: (nuclei.nucl_num,pseudo.pseudo_klocmax)
|
|
|
|
[pseudo_v_k]
|
|
doc: test
|
|
type: double precision
|
|
interface: input_without_default
|
|
size: (nuclei.nucl_num,pseudo.pseudo_klocmax)
|
|
|
|
[pseudo_dz_k]
|
|
doc: test
|
|
type: double precision
|
|
interface: input_without_default
|
|
size: (nuclei.nucl_num,pseudo.pseudo_klocmax)
|
|
|
|
[pseudo_lmax]
|
|
doc: test
|
|
type:integer
|
|
interface: input_without_default
|
|
|
|
[pseudo_kmax]
|
|
doc: test
|
|
type:integer
|
|
interface: input_without_default
|
|
|
|
[pseudo_n_kl]
|
|
doc: test
|
|
type: integer
|
|
interface: input_without_default
|
|
size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax)
|
|
|
|
[pseudo_v_kl]
|
|
doc: test
|
|
type: double precision
|
|
interface: input_without_default
|
|
size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax)
|
|
|
|
[pseudo_dz_kl]
|
|
doc: test
|
|
type: double precision
|
|
interface: input_without_default
|
|
size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax)
|
|
|
|
[do_pseudo]
|
|
type: logical
|
|
doc: Using pseudo potential integral of not
|
|
interface: input
|
|
default: False
|
|
|
|
[pseudo_grid_size]
|
|
type: integer
|
|
doc: Size of the QMC grid
|
|
interface: input
|
|
default: 100
|
|
|
|
[pseudo_grid]
|
|
type: double precision
|
|
doc: QMC grid
|
|
interface: output
|
|
size: (pseudo.pseudo_grid_size,ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num)
|
|
|
|
[pseudo_matrix]
|
|
type: double precision
|
|
doc: QMC grid
|
|
interface: output
|
|
size: (mo_basis.mo_tot_num,mo_basis.mo_tot_num)
|
|
|
|
|