3
[1                 @   sz   d dl Z d dlZd dlZd dlZd dlZedZej	ej
 ZW dQ R X dd Zdd Zejddd	Zd
d eD ZdS )    Nz
h2templ.nwc             C   sL   t jd}t| 0}x(|D ] }|j|}|rt|jdS qW W d Q R X d S )Nz%Total [^ ]* energy = *(?P<energia>.*)energia)recompileopensearchfloatgroup)ZnomeZesproutlZcorr r   F/home/fc/didattica/corsi/chimica-computazionale/python/h2/scandisci.pyleggi_energia
   s    



r   c             C   s   t t| d }tj| tj| tdd}ttjt	| d|d W d Q R X tdd}t
jdg|d W d Q R X td}tjd	 |S )
Nd   z	nwchem.nww)z)filez
nwchem.outZnwchem)stdoutz..)strintosmkdirchdirr   printtempl
substitutedictsubrunr   )distZcartellainpr	   r   r   r   r   r      s    

"
r   g333333?g       @   c             C   s   g | ]}t |qS r   )r   ).0xr   r   r   
<listcomp>    s    r#   )r   string
subprocessr   r   numpynpr   fTemplatereadr   r   r   linspaceZdistanzeZenergier   r   r   r   <module>   s   
	