Update the EZFIO.cfg with the new keyword

2024-12-31 16:45:54 +01:00 · 2015-06-18 15:01:04 +02:00 · 2015-06-18 15:01:04 +02:00 · 93eafd009d
commit 93eafd009d
parent 0342bc009e
13 changed files with 94 additions and 72 deletions
--- a/ocaml/.gitignore
+++ b/ocaml/.gitignore
@ -5,6 +5,7 @@ qptypes_generator.byte
 _build
 qp_basis_clean.native
 qp_create_ezfio_from_xyz.native
+qp_edit.native
 qp_print.native
 qp_run.native
 qp_set_ddci.native
@ -32,6 +33,7 @@ test_molecule
 test_point3d
 qp_basis_clean
 qp_create_ezfio_from_xyz
+qp_edit
 qp_print
 qp_run
 qp_set_ddci
--- a/plugins/CAS_SD/EZFIO.cfg
+++ b/plugins/CAS_SD/EZFIO.cfg
@ -1,10 +1,10 @@
 [energy]
 type: double precision
 doc: "Calculated CAS-SD energy"
-interface: output
+interface: ezfio

 [energy_pt2]
 type: double precision
 doc: "Calculated selected CAS-SD energy with PT2 correction"
-interface: output
+interface: ezfio

--- a/plugins/CISD_SC2_selected/EZFIO.cfg
+++ b/plugins/CISD_SC2_selected/EZFIO.cfg
@ -1,10 +1,10 @@
 [energy]
 type: double precision
 doc: Calculated CISD_SC2 energy of ground_state
-interface: output
+interface: ezfio

 [energy_pt2]
 type: double precision
 doc: Calculated CISD_SC2 energy+pt2 of ground_state
-interface: output
+interface: ezfio

--- a/plugins/DDCI_selected/EZFIO.cfg
+++ b/plugins/DDCI_selected/EZFIO.cfg
@ -1,4 +1,4 @@
 [energy]
 type: double precision
 doc: "Calculated CAS-SD energy"
-interface: output
+interface: ezfio
--- a/plugins/Full_CI/EZFIO.cfg
+++ b/plugins/Full_CI/EZFIO.cfg
@ -1,10 +1,10 @@
 [energy]
 type: double precision
 doc: Calculated Selected FCI energy
-interface: output
+interface: ezfio

 [energy_pt2]
 type: double precision
 doc: Calculated FCI energy + PT2
-interface: output
+interface: ezfio

--- a/plugins/Hartree_Fock/EZFIO.cfg
+++ b/plugins/Hartree_Fock/EZFIO.cfg
@ -1,22 +1,22 @@
 [thresh_scf]
 type: Threshold
 doc: Threshold on the convergence of the Hartree Fock energy
-interface: input
+interface: ezfio,provider,ocaml
 default: 1.e-10

 [n_it_scf_max]
 type: Strictly_positive_int
 doc: Maximum number of SCF iterations
-interface: input
+interface: ezfio,provider,ocaml
 default: 200

 [mo_guess_type]
 type: MO_guess
 doc: Initial MO guess. Can be [ Huckel | HCore ]
-interface: input
+interface: ezfio,provider,ocaml
 default: Huckel

 [energy]
 type: double precision
 doc: Calculated HF energy
-interface: output
+interface: ezfio
--- a/plugins/MRCC/EZFIO.cfg
+++ b/plugins/MRCC/EZFIO.cfg
@ -1,4 +1,4 @@
 [energy]
 type: double precision
 doc: Calculated MRCC energy
-interface: output
+interface: ezfio
--- a/plugins/Perturbation/EZFIO.cfg
+++ b/plugins/Perturbation/EZFIO.cfg
@ -1,19 +1,19 @@
 [do_pt2_end]
 type: logical
 doc: If true, compute the PT2 at the end of the selection
-interface: input
+interface: ezfio,provider,ocaml
 default: True

 [PT2_max]
 type: PT2_energy
 doc: The selection process stops when the largest PT2 (for all the state) is lower
     than pt2_max in absolute value
-interface: input
+interface: ezfio,provider,ocaml
 default: 0.0001

 [var_pt2_ratio]
 type: Normalized_float
 doc: The selection process stops when the energy ratio variational/(variational+PT2)
     is equal to var_pt2_ratio
-interface: input
+interface: ezfio,provider,ocaml
 default: 0.75
--- a/plugins/Properties/EZFIO.cfg
+++ b/plugins/Properties/EZFIO.cfg
@ -1,5 +1,5 @@
 [z_one_point]
 type: double precision
 doc: z point on which the integrated delta rho is calculated
-interface: input
+interface: ezfio,provider,ocaml
 default: 3.9
--- a/scripts/ezfio_interface/ei_handler.py
+++ b/scripts/ezfio_interface/ei_handler.py
@ -35,8 +35,13 @@ Format specification :
    Type:{str}       | Is a fancy_type supported by the ocaml
    ezfio_name:{str} | Will be the name of the file for the ezfio
                       (optional by default is the name of the provider)
-    interface:{str}  | The provider is a imput or a output
-    default:{str}    | The default value if interface == input:
+    interface:{str}  | The provider is string sepeared by "," who can containt
+                        ezfio (if you only whant the ezfiolib)
+                        provider (if you want the provider)
+                        ocaml (if you want the ocaml gestion)
+                        So for example:
+                         interface: provider,ezfio,ocaml
+    default:{str}    | The default value if 'ocam' in interface:
    size:{str}       | the size information
                        (like 1 or =sum(ao_num) or (ao_num,3) )

@ -46,13 +51,13 @@ Example of EZFIO.cfg:
 doc: Threshold on the convergence of the Hartree Fock energy
 type: Threshold
 default: 1.e-10
-interface: input
+interface: provider,ezfio,ocaml
 size: 1

 [energy]
 type: double precision
 doc: Calculated HF energy
-interface: output
+interface: ezfio
 ```
 """
 from docopt import docopt
@ -201,7 +206,7 @@ def get_dict_config_file(module_obj):
    - ezfio_dir  : Will be the folder who containt the ezfio_name
        * /ezfio_dir/ezfio_name
        * equal to MODULE_lower name by default.
-    - interface  : The provider is a imput or a output
+    - interface  : The provider is lit of [provider,ezfio,ocaml]
    - default : The default value /!\ stored in a Type named type!
                   if interface == input
    - size : Is the string read in ezfio.cgf who containt the size information
@ -211,7 +216,6 @@ def get_dict_config_file(module_obj):
    # I n i t #
    # ~#~#~#~ #
    d = defaultdict(dict)
-    l_info_required = ["doc", "interface"]
    l_info_optional = ["ezfio_dir", "ezfio_name", "size"]

    # ~#~#~#~#~#~#~#~#~#~#~ #
@ -238,8 +242,13 @@ def get_dict_config_file(module_obj):
                     "ezfio_dir": module_obj.lower,
                     "size": "1"}

-        # Check if type if avalaible
+        # Check if type is avalaible
+        try:
            type_ = config_file.get(section, "type")
+        except ConfigParser.NoOptionError:
+            error("type", pvd, module_obj.path)
+            sys.exit(1)
+
        if type_ not in type_dict:
            print "{0} not avalaible. Choose in:".format(type_)
            print ", ".join(sorted([i for i in type_dict]))
@ -248,13 +257,24 @@ def get_dict_config_file(module_obj):
            d[pvd]["type"] = type_dict[type_]

        # Fill the dict with REQUIRED information
-        for option in l_info_required:
        try:
-                d[pvd][option] = config_file.get(section, option)
+            d[pvd]["doc"] = config_file.get(section, "doc")
        except ConfigParser.NoOptionError:
-                error(option, pvd, module_obj.path)
+            error("doc", pvd, module_obj.path)
            sys.exit(1)

+        try:
+            interface = map(str.lower, config_file.get(section, "interface").split(","))
+        except ConfigParser.NoOptionError:
+            error("doc", pvd, module_obj.path)
+            sys.exit(1)
+        else:
+            if not any(i in ["ezfio", "provider", "ocaml"] for i in interface):
+                print "Bad keyword for interface for {0}".format(pvd)
+                sys.exit(1)
+            else:
+                d[pvd]["interface"] = interface
+
        # Fill the dict with OPTIONAL information
        for option in l_info_optional:
            try:
@ -264,7 +284,7 @@ def get_dict_config_file(module_obj):
                    d[pvd][option] = d_default[option]

        # If interface is input we need a default value information
-        if d[pvd]["interface"].lower() == "input":
+        if "ocaml" in d[pvd]["interface"]:
            try:
                default_raw = config_file.get(section, "default")
            except ConfigParser.NoOptionError:
@ -300,7 +320,7 @@ def create_ezfio_provider(dict_ezfio_cfg):

    ez_p = EZFIO_Provider()
    for provider_name, dict_info in dict_ezfio_cfg.iteritems():
-        if "input" in dict_info["interface"]:
+        if "provider" in dict_info["interface"]:
            ez_p.set_type(dict_info['type'].fortran)
            ez_p.set_name(provider_name)
            ez_p.set_doc(dict_info['doc'])
@ -492,7 +512,7 @@ def create_ocaml_input(dict_ezfio_cfg, module_lower):
    l_doc = []

    for k, v in dict_ezfio_cfg.iteritems():
-        if v['interface'] == "input":
+        if "ocaml" in v['interface']:
            l_ezfio_name.append(v['ezfio_name'])
            l_type.append(v["type"])
            l_doc.append(v["doc"])
--- a/src/Determinants/EZFIO.cfg
+++ b/src/Determinants/EZFIO.cfg
@ -1,112 +1,112 @@
 [N_det_max]
 type: Det_number_max
 doc: Max number of determinants in the wave function
-interface: input
+interface: ezfio,provider,ocaml
 default: 10000

 [N_det_max_property]
 type: Det_number_max
 doc: Max number of determinants in the wave function when you select for a given property
-interface: input
+interface: ezfio,provider,ocaml
 default: 10000

 [N_det_max_jacobi]
 type: Det_number_max
 doc: Maximum number of determinants diagonalized by Jacobi
-interface: input
+interface: ezfio,provider,ocaml
 default: 1000

 [N_states]
 type: States_number
 doc: Number of states to consider
-interface: input
+interface: ezfio,provider,ocaml
 default: 1

 [read_wf]
 type: logical
 doc: If true, read the wave function from the EZFIO file
-interface: input
+interface: ezfio,provider,ocaml
 default: False

 [only_single_double_dm]
 type: logical
 doc: If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements
-interface: input
+interface: ezfio,provider,ocaml
 default: False
 
 [s2_eig]
 type: logical
 doc: Force the wave function to be an eigenfunction of S^2
-interface: input
+interface: ezfio,provider,ocaml
 default: False

 [threshold_generators]
 type: Threshold
 doc: Thresholds on generators (fraction of the norm) 
-interface: input
+interface: ezfio,provider,ocaml
 default: 0.99

 [threshold_selectors]
 type: Threshold
 doc: Thresholds on selectors (fraction of the norm) 
-interface: input
+interface: ezfio,provider,ocaml
 default:        0.999

 [n_states_diag]
 type: integer
 doc: n_states_diag
-interface: Ocaml
+interface: ezfio, provider

 [n_int]
-interface: OCaml
+interface: ezfio, provider
 doc: n_int
 type: N_int_number

 [bit_kind]
-interface: OCaml
+interface: ezfio, provider
 doc: bit_kind
 type: Bit_kind

 [mo_label]
-interface: OCaml
+interface: ezfio, provider
 doc: o_label
 type: character*(64)

 [n_det]
-interface: OCaml
+interface: ezfio, provider
 doc: n_det
 type: integer

 [psi_coef]
-interface: OCaml
+interface: ezfio, provider
 doc: psi_coef
 type: double precision 
 size: (determinants.n_det,determinants.n_states)

 [psi_det]
-interface: OCaml
+interface: ezfio, provider
 doc: psi_det
 type: integer*8
 size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det)

 [det_num]
-interface: OCaml
+interface: ezfio, provider
 doc: det_num
 type: integer

 [det_occ]
-interface: OCaml
+interface: ezfio, provider
 doc: det_occ
 type: integer          
 size:  (electrons.elec_alpha_num,determinants.det_num,2)

 [det_coef]
-interface: OCaml
+interface: ezfio, provider
 doc: det_coef
 type: double precision 
 size:  (determinants.det_num)

 [expected_s2]
-interface: OCaml
+interface: ezfio, provider
 doc: expcted_s2
 type: double precision 
--- a/src/Integrals_Bielec/EZFIO.cfg
+++ b/src/Integrals_Bielec/EZFIO.cfg
@ -1,32 +1,32 @@
 [do_direct_integrals]
 type: logical
 doc: Compute integrals on the fly
-interface: input
+interface: ezfio,provider,ocaml
 default: False
 ezfio_name: direct

 [disk_access_mo_integrals]
 type: Disk_access
 doc: Read/Write MO integrals from/to disk [ Write | Read | None ] 
-interface: input
+interface: ezfio,provider,ocaml
 default: None

 [disk_access_ao_integrals]
 type: Disk_access
 doc: Read/Write AO integrals from/to disk [ Write | Read | None ] 
-interface: input
+interface: ezfio,provider,ocaml
 default: None

 [ao_integrals_threshold]
 type: Threshold
 doc: If |<pq|rs>| < ao_integrals_threshold then <pq|rs> is zero
-interface: input
+interface: ezfio,provider,ocaml
 default: 1.e-15
 ezfio_name: threshold_ao

 [mo_integrals_threshold]
 type: Threshold
 doc: If |<ij|kl>| < ao_integrals_threshold then <pq|rs> is zero
-interface: input
+interface: ezfio,provider,ocaml
 default: 1.e-15
 ezfio_name: threshold_mo
--- a/src/Pseudo/EZFIO.cfg
+++ b/src/Pseudo/EZFIO.cfg
@ -1,88 +1,88 @@
 [pseudo_klocmax]
 doc: test
 type:integer
-interface: input_without_default
+interface: ezfio,provider

 [pseudo_n_k]
 doc: test
 type: integer
-interface: input_without_default
+interface: ezfio,provider
 size: (nuclei.nucl_num,pseudo.pseudo_klocmax)

 [pseudo_v_k]
 doc: test
 type: double precision
-interface: input_without_default
+interface: ezfio,provider
 size:  (nuclei.nucl_num,pseudo.pseudo_klocmax)

 [pseudo_dz_k]
 doc: test
 type: double precision
-interface: input_without_default
+interface: ezfio,provider
 size:  (nuclei.nucl_num,pseudo.pseudo_klocmax)

 [pseudo_lmax]
 doc: test
 type:integer
-interface: input_without_default
+interface: ezfio,provider

 [pseudo_kmax]
 doc: test
 type:integer
-interface: input_without_default
+interface: ezfio,provider

 [pseudo_n_kl]
 doc: test
 type: integer
-interface: input_without_default
+interface: ezfio,provider
 size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax)

 [pseudo_v_kl]
 doc: test
 type: double precision
-interface: input_without_default
+interface: ezfio,provider
 size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax)

 [pseudo_dz_kl]
 doc: test
 type: double precision
-interface: input_without_default
+interface: ezfio,provider
 size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax)

 [do_pseudo]
 type: logical
 doc:  Using pseudo potential integral of not
-interface: input
+interface: ezfio,provider,ocaml
 default: False

 [pseudo_grid_size]
 type: integer
 doc: Nb of points of the QMC grid 
-interface: input
+interface: ezfio,provider,ocaml
 default: 1000

 [pseudo_grid_rmax]
 type: double precision
 doc: R_maxof the QMC grid 
-interface: input
+interface: ezfio,provider,ocaml
 default: 10.0

 [ao_pseudo_grid]
 type: double precision
 doc: QMC grid 
-interface: output
+interface: ezfio
 size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size)

 [mo_pseudo_grid]
 type: double precision
 doc: QMC grid 
-interface: output
+interface: ezfio
 size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size)

 [pseudo_matrix]
 type: double precision
 doc: QMC grid 
-interface: output
+interface: ezfio
 size: (aux_basis.aux_basis_num_sqrt,aux_basis.aux_basis_num_sqrt)