mirror of
https://github.com/LCPQ/quantum_package
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142 lines
3.2 KiB
Python
Executable File
142 lines
3.2 KiB
Python
Executable File
#!/usr/bin/env python
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__author__ = "Anthony Scemama"
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__date__ = "Tue Jul 29 12:20:00 CEST 2014"
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"""
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Creates the provider of a variable that has to be
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fetched from the EZFIO file.
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"""
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import sys
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import os
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class EZFIO_Provider(object):
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data = """BEGIN_PROVIDER [ %(type)s, %(name)s ]
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implicit none
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BEGIN_DOC
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! %(doc)s
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_%(ezfio_dir)s_%(ezfio_name)s(has)
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if (has) then
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call ezfio_get_%(ezfio_dir)s_%(ezfio_name)s(%(name)s)
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else
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%(default)s
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endif
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%(write)s
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END_PROVIDER
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"""
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write_correspondance = {
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"integer" : "write_int",
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"logical" : "write_bool",
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"double precision" : "write_double" }
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def __init__(self):
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self.values = "type doc default name ezfio_dir ezfio_name write output".split()
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for v in self.values:
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exec "self.%s = None"%(v) in locals()
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def __repr__(self):
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self.get_default()
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self.set_write()
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for v in self.values:
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exec "test = self.%s is None"%(v) in locals()
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if test:
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print >>sys.stderr, "Error : %s is not set in ezfio_with_default.py"%(v)
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for v in self.values:
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exec "x = str(self.%s)"%(v) in locals()
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print >>sys.stderr, "%s : %s"%(v, x)
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sys.exit(1)
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return self.data%self.__dict__
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def set_write(self):
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self.write = ""
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if self.type in self.write_correspondance:
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write = self.write_correspondance[self.type]
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output = self.output
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name = self.name
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self.write = """
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call write_time(%(output)s)
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call %(write)s(%(output)s, %(name)s, &
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'%(name)s')
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"""%locals()
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def set_type(self,t):
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self.type = t.lower()
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def set_doc(self,t):
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self.doc = t.replace('\n', '\n! ')
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def set_name(self,t):
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self.name = t
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def set_ezfio_dir(self,t):
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self.ezfio_dir = t.lower()
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def set_ezfio_name(self,t):
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self.ezfio_name = t.lower()
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def set_output(self,t):
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self.output = t
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def set_default(self,t):
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self.default = t
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def get_default(self):
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filename = '/'.join( [os.environ['QPACKAGE_ROOT'], 'data', 'ezfio_defaults'] )
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file = open(filename,'r')
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lines = file.readlines()
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file.close()
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# Search directory
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for k,line in enumerate(lines):
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if line[0] != ' ':
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if line.strip().lower() == self.ezfio_dir:
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break
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if k+1 == len(lines):
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return
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# Search name
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while k < len(lines):
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k+=1
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buffer = lines[k].split()
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if len(buffer) == 0:
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return
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if buffer[0].lower() == self.ezfio_name:
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break
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v = buffer[1]
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name = self.name
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try:
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v_eval = eval(v)
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if type(v_eval) == bool:
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v = '.%s.'%(v)
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elif type(v_eval) == float:
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v = v.replace('e','d')
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v = v.replace('E','D')
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v = "%(name)s = %(v)s"%locals()
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except:
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v = "call ezfio_get_%(v)s(%(name)s)"%locals()
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self.default = v
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def test_module():
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T = EZFIO_Provider()
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T.set_type ( "double precision" )
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T.set_name ( "thresh_SCF" )
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T.set_doc ( "Threshold on the convergence of the Hartree Fock energy" )
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T.set_ezfio_dir ( "Hartree_Fock" )
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T.set_ezfio_name( "thresh_SCF" )
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T.set_output ( "output_Hartree_Fock" )
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print T
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if __name__ == '__main__':
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test_module()
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