Indend ezfio_with_default and finalze interface. It working for Full_Ci

data/.gitignore

@@ -1,4 +1,4 @@
 executables
 cache/*
 *.ezfio
-
+dict_cfg.p

scripts/ezfio_interface.py

@@ -104,6 +104,23 @@ def create_ezfio_provider(dict_all):
 import os
 
 
+def save_ezfio_config(array):
+    path = os.environ.get('QPACKAGE_ROOT') + "/EZFIO/config/"
+
+    with open(path + "interface.ezfio_config","w") as f:
+        for i in array:
+            f.write(i + "\n")
+
+
+def save_ezfio_provider(array):
+    path = os.environ.get('QPACKAGE_ROOT') + "/src/Ezfio_files/"
+
+    with open(path + "interface.irp.f","w") as f:
+        f.write("!DO NOT MODIFY BY HAND \n")
+        for i in array:
+            f.write(i + "\n")
+
+
 def get_dict_cfg(pickle=False):
 
     if pickle:
@@ -133,8 +150,8 @@ def get_dict_cfg(pickle=False):
 def get_ezfio_cmd(dict_cfg):
     d = defaultdict(dict)
     for k, v in dict_cfg.items():
-        d[k] = {"set": "set_" + v["ezfio_dir"] + "_" + k,
-                "get": "get_" + v["ezfio_dir"] + "_" + k}
+        d[k] = {"set": "ezfio_set_" + v["ezfio_dir"] + "_" + k,
+                "get": "ezfio_get_" + v["ezfio_dir"] + "_" + k}
 
     return dict(d)
 
@@ -152,7 +169,9 @@ if __name__ == "__main__":
 
     print biloute
 
-    for i in create_ezfio_string(biloute, "config"):
+    config = create_ezfio_string(biloute, "config")
+    save_ezfio_config(config)
+    for i in config:
         print i
 
     for i in create_ezfio_string(biloute, "default"):
@@ -160,3 +179,6 @@ if __name__ == "__main__":
 
     for i in get_ezfio_cmd(biloute).items():
         print i
+
+    irp = create_ezfio_provider(biloute)
+    save_ezfio_provider(irp)

scripts/ezfio_with_default.py

@@ -14,9 +14,9 @@ import os
 
 class EZFIO_Provider(object):
 
-  data = """BEGIN_PROVIDER [ %(type)s, %(name)s ]
+    data = """BEGIN_PROVIDER [ %(type)s, %(name)s ]
   implicit none
-  BEGIN_DOC  
+  BEGIN_DOC
 !  %(doc)s
   END_DOC
 
@@ -33,112 +33,112 @@ class EZFIO_Provider(object):
 END_PROVIDER
 """
 
-  write_correspondance = {
-    "integer" : "write_int",
-    "logical" : "write_bool",
-    "double precision" : "write_double" }
+    write_correspondance = {
+        "integer": "write_int",
+        "logical": "write_bool",
+        "double precision": "write_double"}
 
-  def __init__(self):
-    self.values = "type doc default name ezfio_dir ezfio_name write output".split()
-    for v in self.values:
-      exec "self.%s = None"%(v) in locals()
-
-  def __repr__(self):
-    return self.get_string()
-
-  def get_string(self):
-    self.get_default()
-    self.set_write()
-    for v in self.values:
-      exec "test = self.%s is None"%(v) in locals()
-      if test:
-        print >>sys.stderr, "Error : %s is not set in ezfio_with_default.py"%(v)
+    def __init__(self):
+        self.values = "type doc default name ezfio_dir ezfio_name write output".split()
         for v in self.values:
-          exec "x = str(self.%s)"%(v) in locals()
-          print >>sys.stderr, "%s : %s"%(v, x)
-        sys.exit(1)
-    return self.data%self.__dict__
+            exec "self.%s = None" % (v) in locals()
 
-  def set_write(self):
-    self.write = ""
-    if self.type in self.write_correspondance:
-      write = self.write_correspondance[self.type]
-      output = self.output
-      name = self.name
-      self.write = """
+    def __repr__(self):
+        return self.get_string()
+
+    def get_string(self):
+        self.get_default()
+        self.set_write()
+        for v in self.values:
+            exec "test = self.%s is None" % (v) in locals()
+            if test:
+                print >>sys.stderr, "Error : %s is not set in ezfio_with_default.py" % (v)
+                for v in self.values:
+                    exec "x = str(self.%s)" % (v) in locals()
+                    print >>sys.stderr, "%s : %s" % (v, x)
+                sys.exit(1)
+        return self.data % self.__dict__
+
+    def set_write(self):
+        self.write = ""
+        if self.type in self.write_correspondance:
+            write = self.write_correspondance[self.type]
+            output = self.output
+            name = self.name
+            self.write = """
   call write_time(%(output)s)
   call %(write)s(%(output)s, %(name)s, &
       '%(name)s')
-      """%locals()
+      """ % locals()
 
-  def set_type(self,t):
-    self.type = t.lower()
+    def set_type(self, t):
+        self.type = t.lower()
 
-  def set_doc(self,t):
-    self.doc = t.replace('\n', '\n! ')
+    def set_doc(self, t):
+        self.doc = t.replace('\n', '\n! ')
 
-  def set_name(self,t):
-    self.name = t
+    def set_name(self, t):
+        self.name = t
 
-  def set_ezfio_dir(self,t):
-    self.ezfio_dir = t.lower()
+    def set_ezfio_dir(self, t):
+        self.ezfio_dir = t.lower()
 
-  def set_ezfio_name(self,t):
-    self.ezfio_name = t.lower()
+    def set_ezfio_name(self, t):
+        self.ezfio_name = t.lower()
 
-  def set_output(self,t):
-    self.output = t
+    def set_output(self, t):
+        self.output = t
 
-  def set_default(self,t):
-    self.default = t
+    def set_default(self, t):
+        self.default = t
 
-  def get_default(self):
-    filename = '/'.join( [os.environ['QPACKAGE_ROOT'], 'data', 'ezfio_defaults'] )
-    file = open(filename,'r')
-    lines = file.readlines()
-    file.close()
-    # Search directory
-    for k,line in enumerate(lines):
-      if line[0] != ' ':
-        if line.strip().lower() == self.ezfio_dir:
-          break
-    if k+1 == len(lines):
-       return
-    # Search name
-    while k < len(lines):
-      k+=1
-      buffer = lines[k].split()
-      if len(buffer) == 0:
-        return
-      if buffer[0].lower() == self.ezfio_name:
-        break
-    v = buffer[1]
-    name = self.name
-    try:
-      v_eval = eval(v)
-      if type(v_eval) == bool:
-        v = '.%s.'%(v)
-      elif type(v_eval) == float:
-        v = v.replace('e','d')
-        v = v.replace('E','D')
-      v = "%(name)s = %(v)s"%locals()
-    except:
-      v = "call ezfio_get_%(v)s(%(name)s)"%locals()
-    self.default = v
+    def get_default(self):
+        filename = '/'.join([os.environ['QPACKAGE_ROOT'],
+                             'data',
+                             'ezfio_defaults'])
+        file = open(filename, 'r')
+        lines = file.readlines()
+        file.close()
+        # Search directory
+        for k, line in enumerate(lines):
+            if line[0] != ' ':
+                if line.strip().lower() == self.ezfio_dir:
+                    break
+        if k + 1 == len(lines):
+            return
+        # Search name
+        while k < len(lines):
+            k += 1
+            buffer = lines[k].split()
+            if len(buffer) == 0:
+                return
+            if buffer[0].lower() == self.ezfio_name:
+                break
+        v = buffer[1]
+        name = self.name
+        try:
+            v_eval = eval(v)
+            if isinstance(v_eval, bool):
+                v = '.%s.' % (v)
+            elif isinstance(v_eval, float):
+                v = v.replace('e', 'd')
+                v = v.replace('E', 'D')
+            v = "%(name)s = %(v)s" % locals()
+        except:
+            v = "call ezfio_get_%(v)s(%(name)s)" % locals()
+        self.default = v
 
 
 def test_module():
-  T = EZFIO_Provider()
-  T.set_type      ( "double precision" )
-  T.set_name      ( "thresh_SCF" )
-  T.set_doc       ( "Threshold on the convergence of the Hartree Fock energy" )
-  T.set_ezfio_dir ( "Hartree_Fock" )
-  T.set_ezfio_name( "thresh_SCF" )
-  T.set_output    ( "output_Hartree_Fock" )
-  print T
-  
+    T = EZFIO_Provider()
+    T.set_type("double precision")
+    T.set_name("thresh_SCF")
+    T.set_doc("Threshold on the convergence of the Hartree Fock energy")
+    T.set_ezfio_dir("Hartree_Fock")
+    T.set_ezfio_name("thresh_SCF")
+    T.set_output("output_Hartree_Fock")
+    print T
+
 
 if __name__ == '__main__':
-  test_module()
-
-
+    test_module()

src/Full_CI/full_ci.ezfio_config

@@ -1,4 +0,0 @@
-full_ci
-  n_det_max_fci integer 
-  pt2_max double precision 
-  do_pt2_end logical 

src/Full_CI/options.irp.f

@@ -1,65 +0,0 @@
-BEGIN_PROVIDER [ integer, n_det_max_fci ]
-  implicit none
-  BEGIN_DOC  
-!  Max number of determinants in the wave function
-  END_DOC
-
-  logical                        :: has
-  PROVIDE ezfio_filename
-  call ezfio_has_full_ci_n_det_max_fci(has)
-  if (has) then
-    call ezfio_get_full_ci_n_det_max_fci(n_det_max_fci)
-  else
-    n_det_max_fci = 10000
-  endif
-  
-  call write_time(output_full_ci)
-  call write_int(output_full_ci, n_det_max_fci, &
-      'n_det_max_fci')
-      
-
-END_PROVIDER
-
-BEGIN_PROVIDER [ double precision, pt2_max ]
-  implicit none
-  BEGIN_DOC  
-!  The selection process stops when the largest PT2 (for all the states) is lower than pt2_max in absolute value
-  END_DOC
-
-  logical                        :: has
-  PROVIDE ezfio_filename
-  call ezfio_has_full_ci_pt2_max(has)
-  if (has) then
-    call ezfio_get_full_ci_pt2_max(pt2_max)
-  else
-    pt2_max = 1.d-4
-  endif
-  
-  call write_time(output_full_ci)
-  call write_double(output_full_ci, pt2_max, &
-      'pt2_max')
-      
-
-END_PROVIDER
-
-BEGIN_PROVIDER [ logical, do_pt2_end ]
-  implicit none
-  BEGIN_DOC  
-!  If true, compute the PT2 at the end of the selection
-  END_DOC
-
-  logical                        :: has
-  PROVIDE ezfio_filename
-  call ezfio_has_full_ci_do_pt2_end(has)
-  if (has) then
-    call ezfio_get_full_ci_do_pt2_end(do_pt2_end)
-  else
-    do_pt2_end = .True.
-  endif
-  
-  call write_time(output_full_ci)
-  call write_bool(output_full_ci, do_pt2_end, &
-      'do_pt2_end')
-      
-
-END_PROVIDER

src/Makefile.common

@@ -114,7 +114,7 @@ endif
 
 # Define the EZFIO rules
 
-$(EZFIO): $(wildcard $(QPACKAGE_ROOT)/src/*/EZFIO.cfg) $(wildcard $(QPACKAGE_ROOT)/src/*/options.irp.f) options.irp.f
+$(EZFIO): $(wildcard $(QPACKAGE_ROOT)/src/*/EZFIO.cfg) interface.irp.f
 	@echo Building EZFIO library
 	@cp $(wildcard $(QPACKAGE_ROOT)/src/*.ezfio_config) $(wildcard $(QPACKAGE_ROOT)/src/*/*.ezfio_config) $(EZFIO_DIR)/config 
 	@cd $(EZFIO_DIR) ; export FC="$(FC)" ; export FCFLAGS="$(FCFLAGS)" ; export IRPF90="$(IRPF90)" ; $(MAKE) ; $(MAKE) Python
@@ -122,9 +122,9 @@ $(EZFIO): $(wildcard $(QPACKAGE_ROOT)/src/*/EZFIO.cfg) $(wildcard $(QPACKAGE_ROO
 ezfio: $(EZFIO)
 
 
-options.irp.f: EZFIO.cfg
+interface.irp.f: EZFIO.cfg
 	$(QPACKAGE_ROOT)/scripts/ezfio_interface.py
-	touch options.irp.f
+	touch interface.irp.f
 
 # Create symbolic links of other modules