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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00

Move aos_ezfio.confing into EZFIO.cfg

This commit is contained in:
Thomas Applencourt 2015-07-02 15:55:57 +02:00
parent 0cf1ccf74e
commit 30dcb63621
3 changed files with 51 additions and 13 deletions

View File

@ -367,7 +367,7 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):
size_raw = str(size_raw) size_raw = str(size_raw)
if size_raw.startswith('='): if size_raw.startswith('='):
size_convert = size_raw size_convert = size_raw.replace('.', '_')
else: else:
size_raw = provider_info["size"].translate(None, "()") size_raw = provider_info["size"].translate(None, "()")
size_raw = size_raw.replace('.', '_') size_raw = size_raw.replace('.', '_')

50
src/AO_Basis/EZFIO.cfg Normal file
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@ -0,0 +1,50 @@
[ao_basis]
type: character*(256)
doc: name of the ao basis
interface: ezfio
[ao_num]
type: integer
doc: number of ao
interface: ezfio
[ao_prim_num]
type: integer
doc: number of prim
size: ao_basis.ao_num
interface: ezfio
[ao_prim_num_max]
type: integer
doc: number of power
size: =maxval(ao_basis.ao_prim_num)
interface: ezfio
[ao_nucl]
type: integer
doc: number of prim
size: ao_basis.ao_num
interface: ezfio
[ao_power]
type: integer
doc: number of power
size: (ao_basis.ao_num,3)
interface: ezfio
[ao_coef]
type: double precision
doc: number of power
size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
interface: ezfio
[ao_expo]
type: double precision
doc: number of power
size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
interface: ezfio
[ao_md5]
type: character*(32)
doc: number of power
interface: ezfio

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@ -1,12 +0,0 @@
ao_basis
ao_basis character*(256)
ao_num integer
ao_prim_num integer (ao_basis_ao_num)
ao_nucl integer (ao_basis_ao_num)
ao_power integer (ao_basis_ao_num,3)
ao_prim_num_max integer = maxval(ao_basis_ao_prim_num)
ao_coef double precision (ao_basis_ao_num,ao_basis_ao_prim_num_max)
ao_expo double precision (ao_basis_ao_num,ao_basis_ao_prim_num_max)
ao_md5 character*(32)