Add new type Disk_access (Read Write None)

ocaml/qptypes_generator.ml

@@ -161,8 +161,36 @@ end = struct
     | \"hcore\"  -> HCore
     | _ -> failwith (\"Wrong Guess type : \"^s)
 
+end
+
+module Disk_access : sig
+  type t with sexp
+  val to_string : t -> string
+  val of_string : string -> t
+end = struct
+  type t = 
+  | Read
+  | Write
+  | None
+  with sexp
+
+  let to_string = function
+  | Read   -> \"Read\"
+  | Write  -> \"Write\"
+  | None   -> \"None\"
+  let of_string  s = 
+    let s = 
+      String.lowercase s
+    in
+    match s with
+    | \"read\"  -> Read
+    | \"write\" -> Write
+    | \"none\"  -> None
+    | _ -> failwith (\"Wrong IO type : \"^s)
+
 end
 "
+
 ;;
 
 let template = format_of_string "

scripts/ezfio_interface/convert_ezfio.sh

@@ -4,10 +4,24 @@
 
 # Hartree Fock
 # Changin the case, don't know if is needed or not 
-mv $1/Hartree_Fock $1/hartree_fock
+mv $1/Hartree_Fock $1/hartree_fock 2> /dev/null
-mv $1/hartree_Fock/thresh_SCF $1/hartree_fock/thresh_scf
 
-mv $1/hartree_Fock/thresh_SCF $1/hartree_fock/thresh_scf
+mv $1/hartree_Fock/thresh_SCF $1/hartree_fock/thresh_scf 2> /dev/null
 
 # BiInts
-mv $1/bi_integrals $1/bielect_integrals
+mv $1/bi_integrals $1/bielect_integrals 2> /dev/null
+
+if [ -f  $1/bielect_integrals/read_ao_integrals ]; then
+    if [ `cat $1/bielect_integrals/read_ao_integrals` -eq "True" ]
+    then
+            echo "Read" > $1/bielect_integrals/disk_access_ao_integrals
+    
+    elif [ `cat bielect_integrals/write_ao_integrals` -eq "True" ]
+    then
+            echo "Write" > $1/bielect_integrals/disk_access_ao_integrals
+    
+    else
+            echo "None" > $1/bielect_integrals/disk_access_ao_integrals
+    
+    fi
+fi

scripts/ezfio_interface/ei_handler.py

@@ -105,8 +105,6 @@ def get_type_dict():
     fancy_type['logical'] = Type(None, "bool", "logical")
     fancy_type['bool'] = Type(None, "bool", "logical")
 
-    fancy_type['MO_guess'] = Type("MO_guess", "string", "character*(32)")
-
     fancy_type['character*(32)'] = Type(None, "string", "character*(32)")
     fancy_type['character*(60)'] = Type(None, "string", "character*(60)")
     fancy_type['character*(256)'] = Type(None, "string", "character*(256)")
@@ -121,16 +119,34 @@ def get_type_dict():
                         "logical": "logical",
                         "string": "character*32"}
 
-    # Read and parse qptype
+    # Read and parse qptype generate
     src = qpackage_root + "/ocaml/qptypes_generator.ml"
     with open(src, "r") as f:
-        l = [i for i in f.read().splitlines() if i.strip().startswith("*")]
+        r = f.read()
+
+        # Generate
+        l_gen = [i for i in r.splitlines() if i.strip().startswith("*")]
+
+        # Untouch
+        b = r.find('let untouched = "')
+        e = r.find(';;', b)
+
+        l_un = [i for i in r[b:e].splitlines() if i.strip().startswith("module")]
+
+    # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
+    # q p _ t y p e s _ g e n e r a t e #
+    # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
 
     # Read the fancy_type, the ocaml. and convert the ocam to the fortran
-    for i in l:
+    for i in l_gen + l_un:
         str_fancy_type = i.split()[1].strip()
         str_ocaml_type = i.split()[3]
+
+        if str_ocaml_type != 'sig':
             str_fortran_type = ocaml_to_fortran[str_ocaml_type]
+        else:
+            str_fortran_type = 'character*(32)'
+            str_ocaml_type = 'string'
 
         fancy_type[str_fancy_type] = Type(str_fancy_type,
                                           str_ocaml_type,
@@ -277,7 +293,7 @@ def create_ezfio_provider(dict_ezfio_cfg):
             ez_p.set_ezfio_name(dict_info['ezfio_name'])
             ez_p.set_output("output_%s" % dict_info['ezfio_dir'])
 
-            dict_code_provider[provider_name] = str(ez_p)
+            dict_code_provider[provider_name] = str(ez_p) + "\n"
 
     return dict_code_provider
 
@@ -304,10 +320,10 @@ def save_ezfio_provider(path_head, dict_code_provider):
 
     l_output += [code for code in dict_code_provider.values()]
 
-    output = "\n\n".join(l_output)
+    output = "\n".join(l_output)
 
     if output != old_output:
-        with open(path, "w") as f:
+        with open(path, "w+") as f:
             f.write(output)
 
 
@@ -424,7 +440,7 @@ def save_ezfio_config(module_lower, str_ezfio_config):
         f.close()
 
     if str_ezfio_config != old_output:
-        with open(path, "w") as f:
+        with open(path, "w+") as f:
             f.write(str_ezfio_config)
 
 
@@ -453,7 +469,7 @@ def save_ezfio_default(module_lower, str_ezfio_default):
         f.close()
 
     if str_ezfio_default != old_output:
-        with open(path, "w") as f:
+        with open(path, "w+") as f:
             f.write(str_ezfio_default)
 
 
@@ -566,7 +582,7 @@ def save_ocaml_input(module_lower, str_ocaml_input):
         f.close()
 
     if str_ocaml_input != old_output:
-        with open(path, "w") as f:
+        with open(path, "w+") as f:
             f.write(str_ocaml_input)
 
 

scripts/ezfio_interface/ezfio_generate_provider.py

@@ -8,6 +8,7 @@ Creates the provider of a variable that has to be
 fetched from the EZFIO file.
 """
 
+import sys
 
 class EZFIO_Provider(object):
 
@@ -27,7 +28,6 @@ BEGIN_PROVIDER [ %(type)s, %(name)s ]
     print *, '%(ezfio_dir)s/%(ezfio_name)s not found in EZFIO file'
     stop 1
   endif
-
 %(write)s
 END_PROVIDER
 """.strip()
@@ -57,9 +57,12 @@ END_PROVIDER
             output = self.output
             name = self.name
 
-            l_write = ["  call write_time(%(output)s)",
+            l_write = ["",
+                       "  call write_time(%(output)s)",
                        "  call %(write)s(%(output)s, %(name)s, &",
-                       "     '%(name)s')"]
+                       "     '%(name)s')",
+                       ""]
+
             self.write = "\n".join(l_write) % locals()
 
     def set_type(self, t):

src/Bielec_integrals/EZFIO.cfg

@@ -5,29 +5,17 @@ interface: input
 default: False
 ezfio_name: direct
 
-[write_ao_integrals]
+[disk_access_mo_integrals]
-type: logical
+type: Disk_access
-doc: Write AO integrals from disk (EZFIO folder)
+doc: Write, Read, None for  MO integrals from disk (EZFIO folder)
 interface: input
-default: False
+default: None
 
-[write_mo_integrals]
+[disk_access_ao_integrals]
-type: logical
+type: Disk_access
-doc: Write MO integrals from disk (EZFIO folder)
+doc: Write or Read or None for AO integrals from disk (EZFIO folder)
 interface: input
-default: False
+default: None
-
-[read_ao_integrals]
-type: logical
-doc: Read AO integrals from disk (EZFIO folder)
-interface: input
-default: False
-
-[read_mo_integrals]
-type: logical
-doc: Read MO integrals from disk (EZFIO folder)
-interface: input
-default: False
 
 [ao_integrals_threshold]
 type: Threshold

src/Bielec_integrals/ao_bi_integrals.irp.f

@@ -319,13 +319,6 @@ subroutine compute_ao_bielec_integrals(j,k,l,sze,buffer_value)
   
 end
 
-
-
-
-
-
-
-
 BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
   implicit none
   use map_module

src/Bielec_integrals/read_write.irp.f

@@ -0,0 +1,41 @@
+BEGIN_PROVIDER [ logical, read_ao_integrals ]
+&BEGIN_PROVIDER [ logical, read_mo_integrals ]
+&BEGIN_PROVIDER [ logical, write_ao_integrals ]
+&BEGIN_PROVIDER [ logical, write_mo_integrals ]
+
+ BEGIN_DOC
+! One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
+ END_DOC
+implicit none
+
+    if (disk_access_ao_integrals.EQ.'Read') then
+        read_ao_integrals =  .True.
+        write_ao_integrals = .False.
+
+    else if  (disk_access_ao_integrals.EQ.'Write') then
+        read_ao_integrals = .False.
+        write_ao_integrals =  .True.
+    
+    else if (disk_access_ao_integrals.EQ.'None') then
+        read_ao_integrals = .False.
+        write_ao_integrals = .False.
+
+    else if (disk_access_mo_integrals.EQ.'Read') then
+        read_mo_integrals =  .True.
+        write_mo_integrals = .False.
+
+    else if  (disk_access_mo_integrals.EQ.'Write') then
+        read_mo_integrals = .False.
+        write_mo_integrals =  .True.
+
+    else if (disk_access_mo_integrals.EQ.'None') then
+        read_mo_integrals = .False.
+        write_mo_integrals = .False.
+
+    else
+        print *, 'bielec_integrals/disk_acces not of a the good type'
+        stop "1"
+
+    endif
+
+END_PROVIDER

tests/unit_test/unit_test.py

@@ -54,6 +54,10 @@ def get_error_message(l_exepected, l_cur):
     return "\n".join(l_msg)
 
 
+def check_hf(geo, basis):
+    ezfio.bielec_integrals_disk_access_ao_integrals = "None"
+
+
 def run_hf(geo, basis):
     """
     Run a simle by default hf
@@ -86,12 +90,10 @@ def run_hf(geo, basis):
     # ~#~#~#~#~#~#~#~#~#~#~#~#~ #
     ezfio.bielec_integrals_direct = False
     ezfio.bielec_integrals_threshold_ao = 1.e-15
-    ezfio.bielec_integrals_write_ao_integrals = False
+    ezfio.bielec_integrals_disk_access_ao_integrals = "None"
-    ezfio.bielec_integrals_read_ao_integrals = False
 
     ezfio.bielec_integrals_threshold_mo = 1.e-15
-    ezfio.bielec_integrals_write_mo_integrals = False
+    ezfio.bielec_integrals_disk_access_mo_integrals = "None"
-    ezfio.bielec_integrals_read_mo_integrals = False
 
     ezfio.hartree_fock_mo_guess_type = "Huckel"
     ezfio.hartree_fock_thresh_scf = 1.e-10