Prevent N_monomer > 3 in AM algorithm, and fix errors in python tools

src/iterate_mod.fp.f90

@@ -1182,6 +1182,9 @@ subroutine iterate_AM( &
  + chi(2,3)*rho(1,k+1) + chi(1,3)*rho(2,k+1) )/N_monomer &!
  - omega(alpha,k+1)
  end do
+ else
+ write(6,*) 'Error: Anderson Mixing is only implemented for N_monomer = 2 or 3'
+ stop
  endif
 
  end do

tools/python/pscf/fieldfile.py

@@ -1,4 +1,4 @@
-from io import IO, IoException
+from io_pscf import IO, IoException
 from version import Version
 import string
 import sys
@@ -44,11 +44,11 @@ def __init__(self,filename):
  The file named filename is opened and closed within this function.
  '''
  self.file = open(filename, 'r')
- self._io = IO()
- file = self.file
+ self._io = IO()
+ file = self.file
 
  # Read version line
- self.version = Version(self.file)
+ self.version = Version(self.file)
 
  self._input_unit_cell()
  self.group_name = self._input_var('char')
@@ -85,7 +85,7 @@ def __init__(self,filename):
  self.counts.append(int(data[j]))
 
  self.file.close()
- self.file = None
+ self.file = None
 
  def write(self, file, major=1, minor=0):
  '''
@@ -105,9 +105,9 @@ def write(self, file, major=1, minor=0):
  file = temp
  self.file = file
 
- self.version.major = major
- self.version.minor = minor
- self.version.write(file)
+ self.version.major = major
+ self.version.minor = minor
+ self.version.write(file)
 
  self._output_unit_cell()
  self._output_var('char', 'group_name')
@@ -123,7 +123,7 @@ def write(self, file, major=1, minor=0):
  file.write('%6d' % self.counts[i])
  file.write("\n")
 
- file.close()
+ file.close()
  self.file = None
 
  def addMonomer(self, value = 0.0):
@@ -177,14 +177,14 @@ def _input_vec(self, type, n=None, comment=None, s='R',f='A'):
 
  # Output methods (output by name)
  def _output_var(self, type, name, f='A'):
- if self.__dict__.has_key(name):
+ if name in self.__dict__:
  data = self.__dict__[name]
-  self._io.output_var(self.file, type, data, name, f)
+  self._io.output_var(self.file, type, data, name, f)
 
  def _output_vec(self, type, name, n=None, s='R', f='A'):
- if self.__dict__.has_key(name):
+ if name in self.__dict__:
  data = self.__dict__[name]
-  self._io.output_vec(self.file, type, data, n, name, s, f)
+  self._io.output_vec(self.file, type, data, n, name, s, f)
 
  def _input_unit_cell(self):
  ''' Analog of subroutine _input_unit_cell in unit_cell_mod.f '''

tools/python/pscf/io.py → tools/python/pscf/io_pscf.py

@@ -16,7 +16,7 @@ def __init__(self):
  """
  Default construct an initially empty object.
  """
- self.comment = None
+ self.comment = None
 
  def input_comment(self, file, comment=None):
  """
@@ -45,8 +45,8 @@ def input_var(self,file,type,comment=None,f='A'):
  -- 'N' -> no comment string
  """
  if f == 'A':
-  if not self.input_comment(file, comment):
-  return None
+  if not self.input_comment(file, comment):
+  return None
  data = file.readline().strip()
  if type == 'int':
  return int(data)
@@ -60,7 +60,7 @@ def input_var(self,file,type,comment=None,f='A'):
  elif data in ['F','false','FALSE','FALSE']:
  return 0
  else:
- raise "Invalid logical variable:", data
+ raise("Invalid logical variable:", data)
  else:
  raise 'Illegal type in input_var'
 
@@ -78,8 +78,8 @@ def input_vec(self,file,type,n=None, comment=None, s='R', f='A'):
  -- 'C' -> column vector (n lines)
  """
  if f == 'A':
-  if not self.input_comment(file,comment):
-  return None
+  if not self.input_comment(file,comment):
+  return None
  if s == 'R': # Row Vector
  data = file.readline().split()
  if n:
@@ -116,8 +116,8 @@ def input_mat(self, file, type, m, n=None, comment=None, s=None,f='A'):
  -- 'L' -> symmetric lower triangular (0 diagonals)
  """
  if f == 'A':
-  if not self.input_comment(file,comment):
-  return None
+  if not self.input_comment(file,comment):
+  return None
  # Emulate initialization of m x n array
  if not n:
  n = m
@@ -170,8 +170,8 @@ def format_var(self, type, data):
  elif type == 'real':
  return '%20.10E' % data
  elif type == 'char':
-   data = "'" + data + "'" 
-  return "%20s" % data 
+   data = "'" + data + "'" 
+  return "%20s" % data 
  elif type == 'logic':
  if data:
  data = 'T'
@@ -221,8 +221,8 @@ def output_vec(self, file, type, data, n=None, comment=None, s='R', f='A'):
  s -- 'R' -> row vector (one line)
  -- 'C' -> column vector (n lines)
  """
- if not n:
-   n = len(data)
+ if not n:
+   n = len(data)
  if f == 'A':
  self.output_comment(file, comment)
  for i in range(n):
@@ -248,7 +248,7 @@ def output_mat(self, file, type, data, m=None, n=None,
  -- 'S' -> symmetric
  -- 'L' -> symmetric lower triangular (0 diagonals)
  """
- if not m:
+ if not m:
  m = len(data)
  if not n:
  n = m

tools/python/pscf/outfile.py

@@ -1,8 +1,6 @@
-from io import IO, IoException
+from io_pscf import IO
 from version import Version
 from paramfile import ParamFile
-import string 
-import sys
 
 class OutFile(ParamFile):
  """

tools/python/pscf/paramfile.py

@@ -1,7 +1,6 @@
-from io import IO, IoException
+from io_pscf import IO, IoException
 from version import Version
 import string
-import sys
 
 class ParamFile(object):
  """

tools/python/pscf/sweep.py

@@ -1,5 +1,5 @@
 from outfile import OutFile
-import sys, os, string
+import os, string
 
 class Sweep(object):
  """

tools/python/pscf/version.py

@@ -1,6 +1,3 @@
-from io import IO, IoException
-import string 
-
 class Version(object):
  '''
  Abstract representation of a file format version tag
@@ -16,13 +13,13 @@ def __init__(self,file):
  '''
 
  # Read first line to determine file format
- line = file.readline().strip()
+ line = file.readline().strip()
  if line == '':
  self.major = 0
  self.minor = 9
  else:
-   line = line.split()
-  if line[0] == 'format':
+   line = line.split()
+  if line[0] == 'format':
  self.major = int(line[1])
  self.minor = int(line[2])
  else: 
@@ -44,7 +41,7 @@ def eq(self, major, minor):
 
  def ge(self, major, minor):
  if (self.major >= major and self.minor >= minor):
- return true
+ return True
  else:
- return false
+ return False