ezfio interface

src/Full_CI/DEPENDENCY

@@ -0,0 +1,21 @@
+[N_det_max_fci]
+doc                 : Max number of determinants in the wave function
+ezfio_name          : N_det_max_fci 
+ezfio_type          : integer
+ezfio_dir           : full_ci
+ezfio_default_value : 10000
+
+[pt2_max]
+doc                 : The selection process stops when the largest PT2 (for all the states) is lower than pt2_max in absolute value
+ezfio_name          : pt2_max 
+ezfio_type          : double precision
+ezfio_dir           : full_ci
+ezfio_default_value : 1.e-4
+
+
+[do_pt2_end]
+doc                 : If true, compute the PT2 at the end of the selection
+ezfio_name          : do_pt2_end
+ezfio_type          : logical
+ezfio_dir           : full_ci
+ezfio_default_value : False

src/Full_CI/ezfio_interface.py

@@ -0,0 +1,101 @@
+#!/usr/bin/env python
+# -*- coding: utf-8 -*-
+
+import ConfigParser
+from collections import defaultdict
+
+
+def create_ezfio_config(config_file, save, root):
+    d = defaultdict(list)
+
+    ls = config_file.sections()
+    for i in ls:
+        l_to_join = [" ",
+                     config_file.get(i, 'ezfio_name'),
+                     config_file.get(i, 'ezfio_type'),
+                     "\n"]
+
+        d[config_file.get(i, 'ezfio_dir')].append(l_to_join)
+
+    s = ""
+    for k, v in d.items():
+        s += k + "\n"
+        for i in v:
+            s += " ".join(i)
+
+    if (save):
+        for k, v in d.items():
+            f = open(root + k + ".ezfio_config", "w")
+            f.write(k + "\n")
+            for i in v:
+                f.write(" ".join(i))
+            f.close()
+
+    return s
+
+
+def create_ezfio_default(config_file):
+
+    d = defaultdict(list)
+
+    ls = config_file.sections()
+    for i in ls:
+        l_to_join = [" ",
+                     config_file.get(i, 'ezfio_name'),
+                     config_file.get(i, 'ezfio_default_value'),
+                     "\n"]
+
+        d[config_file.get(i, 'ezfio_dir')].append(l_to_join)
+
+    f = ""
+    for k, v in d.items():
+        f += k + "\n"
+        for i in v:
+            f += " ".join(i)
+
+    return f
+
+
+def create_ezfio_provider(config_file):
+    from ezfio_with_default import EZFIO_Provider
+    lp = []
+
+    T = EZFIO_Provider()
+
+    ls = config_file.sections()
+    for i in ls:
+        T.set_type(config_file.get(i, 'ezfio_type'))
+        T.set_name(i)
+        T.set_doc(config_file.get(i, 'doc'))
+        T.set_ezfio_dir(config_file.get(i, 'ezfio_dir'))
+        T.set_ezfio_name(config_file.get(i, 'ezfio_name'))
+        T.set_default(config_file.get(i, 'ezfio_default_value'))
+
+        T.set_output("output_%s" % config_file.get(i, 'ezfio_dir'))
+        lp.append(T.get_string())
+
+    return lp
+
+import sys
+import os
+
+if __name__ == "__main__":
+    path_config_folder = os.path.expanduser(sys.argv[1])
+
+    config = ConfigParser.ConfigParser()
+
+    try:
+        config.readfp(open(path_config_folder + '/DEPENDENCY'))
+    except:
+        sys.exit("No DEPENDENCY file in %s" % (path_config_folder))
+
+    create_ezfio_config(config, True, path_config_folder)
+
+    for i in create_ezfio_provider(config):
+        print i
+
+    path = "{root}/options.irp.f".format(
+        root=path_config_folder)
+    with open(path, "w") as f:
+        for i in create_ezfio_provider(config):
+            f.write(i)