diff --git a/ocaml/Input.ml b/ocaml/Input.ml index 3c4c74d3..49ac3152 100644 --- a/ocaml/Input.ml +++ b/ocaml/Input.ml @@ -4,7 +4,7 @@ open Core.Std;; include Input_ao_basis;; -include Input_bi_integrals;; +include Input_bielec_integrals;; include Input_bitmasks;; include Input_cisd_sc2_selected;; include Input_determinants;; diff --git a/scripts/ezfio_interface/ei_handler.py b/scripts/ezfio_interface/ei_handler.py index 38d69ff7..8bff5e69 100755 --- a/scripts/ezfio_interface/ei_handler.py +++ b/scripts/ezfio_interface/ei_handler.py @@ -465,17 +465,17 @@ def create_ocaml_input(dict_ezfio_cfg,module_lower): from ezfio_generate_ocaml import EZFIO_ocaml - l_provider = [] + l_ezfio_name = [] l_type = [] l_doc = [] for k, v in dict_ezfio_cfg.iteritems(): if v['interface'] == "input": - l_provider.append(k) + l_ezfio_name.append(v['ezfio_name']) l_type.append(v["type"]) l_doc.append(v["doc"]) - e_glob = EZFIO_ocaml(l_provider=l_provider, + e_glob = EZFIO_ocaml(l_ezfio_name=l_ezfio_name, l_type=l_type, l_doc=l_doc) diff --git a/scripts/ezfio_interface/ezfio_generate_ocaml.py b/scripts/ezfio_interface/ezfio_generate_ocaml.py index 4590f9b9..21da15b7 100755 --- a/scripts/ezfio_interface/ezfio_generate_ocaml.py +++ b/scripts/ezfio_interface/ezfio_generate_ocaml.py @@ -135,7 +135,7 @@ class EZFIO_ocaml(object): def create_type(self): ''' You need to instantiate the EZFIO_ocaml with this keyword argument - l_provider = [provider_name, ...] + l_ezfio_name = [provider_name, ...] l_type = [Named_tuple(fancy_type, ocaml_type, fortrant_type), ...] Return the type template @@ -145,7 +145,7 @@ class EZFIO_ocaml(object): # C h e c k i n g # # ~#~#~#~#~#~#~#~ # - self.check_if_init(["l_provider", "l_type"], + self.check_if_init(["l_ezfio_name", "l_type"], sys._getframe().f_code.co_name) # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # @@ -156,7 +156,7 @@ class EZFIO_ocaml(object): "type t = ", " {"] - for p, t in zip(self.l_provider, self.l_type): + for p, t in zip(self.l_ezfio_name, self.l_type): if t.fancy: l_template += [" {0:<30} : {1}.t;".format(p, t.fancy)] @@ -174,7 +174,7 @@ class EZFIO_ocaml(object): def create_read_global(self): ''' You need to instantiate the EZFIO_ocaml with this keyword argument - l_provider = [provider_name, ...] + l_ezfio_name = [ezfio_name, ...] Return the read_global template ''' @@ -182,7 +182,7 @@ class EZFIO_ocaml(object): # C h e c k i n g # # ~#~#~#~#~#~#~#~ # - self.check_if_init(["l_provider"], + self.check_if_init(["l_ezfio_name"], sys._getframe().f_code.co_name) # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # @@ -195,7 +195,7 @@ class EZFIO_ocaml(object): " {"] l_template += [" {0:<30} = read_{0} ();".format(p) - for p in self.l_provider] + for p in self.l_ezfio_name] l_template += [" }", ";;"] @@ -208,7 +208,7 @@ class EZFIO_ocaml(object): def create_write_global(self): ''' You need to instantiate the EZFIO_ocaml with this keyword argument - l_provider = [provider_name, ...] + l_ezfio_name = [provider_name, ...] Return the type template ''' @@ -216,7 +216,7 @@ class EZFIO_ocaml(object): # C h e c k i n g # # ~#~#~#~#~#~#~#~ # - self.check_if_init(["l_provider"], + self.check_if_init(["l_ezfio_name"], sys._getframe().f_code.co_name) # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # @@ -225,9 +225,9 @@ class EZFIO_ocaml(object): l_template = ["(* Write all *)", "let write{ "] - l_template += [" {0};".format(p) for p in self.l_provider] + l_template += [" {0};".format(p) for p in self.l_ezfio_name] l_template += [" } ="] - l_template += [" write_{0:<30} {0};".format(p) for p in self.l_provider] + l_template += [" write_{0:<30} {0};".format(p) for p in self.l_ezfio_name] l_template += [";;"] # ~#~#~#~#~#~ # @@ -238,7 +238,7 @@ class EZFIO_ocaml(object): def create_to_string(self): ''' You need to instantiate the EZFIO_ocaml with this keyword argument - l_provider = [provider_name, ...] + l_ezfio_name = [provider_name, ...] l_type = [Named_tuple(fancy_type, ocaml_type, fortrant_type), ...] Return the type template @@ -247,7 +247,7 @@ class EZFIO_ocaml(object): # C h e c k i n g # # ~#~#~#~#~#~#~#~ # - self.check_if_init(["l_provider", "l_type"], + self.check_if_init(["l_ezfio_name", "l_type"], sys._getframe().f_code.co_name) # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # @@ -258,10 +258,10 @@ class EZFIO_ocaml(object): 'let to_string b =', ' Printf.sprintf "'] - l_template += ["{0} = %s".format(p) for p in self.l_provider] + l_template += ["{0} = %s".format(p) for p in self.l_ezfio_name] l_template += ['"'] - for p, t in zip(self.l_provider, self.l_type): + for p, t in zip(self.l_ezfio_name, self.l_type): if t.fancy: str_ = t.fancy @@ -280,7 +280,7 @@ class EZFIO_ocaml(object): def create_to_rst(self): ''' You need to instantiate the EZFIO_ocaml with this keyword argument - l_provider = [provider_name, ...] + l_ezfio_name = [provider_name, ...] l_type = [Named_tuple(fancy_type, ocaml_type, fortrant_type), ...] Return the type template @@ -289,7 +289,7 @@ class EZFIO_ocaml(object): # C h e c k i n g # # ~#~#~#~#~#~#~#~ # - self.check_if_init(["l_provider", "l_type", "l_doc"], + self.check_if_init(["l_ezfio_name", "l_type", "l_doc"], sys._getframe().f_code.co_name) # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # @@ -300,7 +300,7 @@ class EZFIO_ocaml(object): 'let to_rst b =', ' Printf.sprintf "'] - for p, d in zip(self.l_provider, self.l_doc): + for p, d in zip(self.l_ezfio_name, self.l_doc): l_template += ["{0} ::".format(d), "", @@ -308,7 +308,7 @@ class EZFIO_ocaml(object): ""] l_template += ['"'] - for p, t in zip(self.l_provider, self.l_type): + for p, t in zip(self.l_ezfio_name, self.l_type): if t.fancy: str_ = t.fancy