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Merge pull request #3 from TApplencourt/master

Browse Source 
BiInt => Bi_elec_integrales and many minor bug
This commit is contained in:
Anthony Scemama 2015-04-02 12:04:10 +02:00
commit 98f2454592
49 changed files with 387 additions and 325 deletions
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1
data/ezfio_defaults/.gitignore vendored Normal file
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@ -0,0 +1 @@
*ezfio_interface_default

9
data/ezfio_defaults/bi_integrals.ezfio_default
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@ -1,9 +0,0 @@
bielec_integrals
read_ao_integrals False
read_mo_integrals False
write_ao_integrals False
write_mo_integrals False
threshold_ao 1.e-15
threshold_mo 1.e-15
direct False

5
data/ezfio_defaults/cisd_sc2.ezfio_default
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@ -1,5 +0,0 @@
cisd_sc2_selected
n_det_max_cisd_sc2 10000
pt2_max 1.e-4
do_pt2_end True

3
ocaml/Input.ml
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@ -4,9 +4,8 @@ open Core.Std;;
include Input_ao_basis;; include Input_ao_basis;;
include Input_bi_integrals;; include Input_bielec_integrals;;
include Input_bitmasks;; include Input_bitmasks;;
include Input_cisd_sc2;;
include Input_cisd_sc2_selected;; include Input_cisd_sc2_selected;;
include Input_determinants;; include Input_determinants;;
include Input_electrons;; include Input_electrons;;

127
ocaml/Input_cisd_sc2.ml
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@ -1,127 +0,0 @@
open Qptypes;;
open Qputils;;
open Core.Std;;
module Cisd_sc2 : sig
type t =
{ n_det_max_cisd_sc2 : Det_number_max.t;
pt2_max : PT2_energy.t;
do_pt2_end : bool;
} with sexp
;;
val read : unit -> t option
val write : t -> unit
val to_string : t -> string
val to_rst : t -> Rst_string.t
val of_rst : Rst_string.t -> t option
end = struct
type t =
{ n_det_max_cisd_sc2 : Det_number_max.t;
pt2_max : PT2_energy.t;
do_pt2_end : bool;
} with sexp
;;
let get_default = Qpackage.get_ezfio_default "cisd_sc2_selected";;
let read_n_det_max_cisd_sc2 () =
if not (Ezfio.has_cisd_sc2_selected_n_det_max_cisd_sc2 ()) then
get_default "n_det_max_cisd_sc2"
|> Int.of_string
|> Ezfio.set_cisd_sc2_selected_n_det_max_cisd_sc2
;
Ezfio.get_cisd_sc2_selected_n_det_max_cisd_sc2 ()
|> Det_number_max.of_int
;;
let write_n_det_max_cisd_sc2 n =
Det_number_max.to_int n
|> Ezfio.set_cisd_sc2_selected_n_det_max_cisd_sc2
;;
let read_pt2_max () =
if not (Ezfio.has_cisd_sc2_selected_pt2_max ()) then
get_default "pt2_max"
|> Float.of_string
|> Ezfio.set_cisd_sc2_selected_pt2_max
;
Ezfio.get_cisd_sc2_selected_pt2_max ()
|> PT2_energy.of_float
;;
let write_pt2_max p =
PT2_energy.to_float p
|> Ezfio.set_cisd_sc2_selected_pt2_max
;;
let read_do_pt2_end () =
if not (Ezfio.has_cisd_sc2_selected_do_pt2_end ()) then
get_default "do_pt2_end"
|> Bool.of_string
|> Ezfio.set_cisd_sc2_selected_do_pt2_end
;
Ezfio.get_cisd_sc2_selected_do_pt2_end ()
;;
let write_do_pt2_end =
Ezfio.set_cisd_sc2_selected_do_pt2_end
;;
let read () =
Some
{ n_det_max_cisd_sc2 = read_n_det_max_cisd_sc2 ();
pt2_max = read_pt2_max ();
do_pt2_end = read_do_pt2_end ();
}
;;
let write { n_det_max_cisd_sc2 ;
pt2_max ;
do_pt2_end ;
} =
write_n_det_max_cisd_sc2 n_det_max_cisd_sc2;
write_pt2_max pt2_max;
write_do_pt2_end do_pt2_end;
;;
let to_string b =
Printf.sprintf "
n_det_max_cisd_sc2 = %s
pt2_max = %s
do_pt2_end = %s
"
(Det_number_max.to_string b.n_det_max_cisd_sc2)
(PT2_energy.to_string b.pt2_max)
(Bool.to_string b.do_pt2_end)
;;
let to_rst b =
Printf.sprintf "
Stop when the `n_det` > `n_det_max_cisd_sc2` ::
n_det_max_cisd_sc2 = %s
Stop when -E(PT2) < `pt2_max` ::
pt2_max = %s
Compute E(PT2) at the end ::
do_pt2_end = %s
"
(Det_number_max.to_string b.n_det_max_cisd_sc2)
(PT2_energy.to_string b.pt2_max)
(Bool.to_string b.do_pt2_end)
|> Rst_string.of_string
;;
include Generic_input_of_rst;;
let of_rst = of_rst t_of_sexp;;
end

8
ocaml/qp_edit.ml
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@ -12,7 +12,6 @@ open Core.Std;;
type keyword = type keyword =
| Ao_basis | Ao_basis
| Bielec_integrals | Bielec_integrals
| Cisd_sc2
| Cisd_sc2_selected | Cisd_sc2_selected
| Determinants | Determinants
| Electrons | Electrons
@ -26,8 +25,7 @@ type keyword =
let keyword_to_string = function let keyword_to_string = function
| Ao_basis -> "AO basis" | Ao_basis -> "AO basis"
| Bielec_integrals -> "Two electron integrals" | Bielec_integrals -> "Two electron integrals"
| Cisd_sc2 -> "CISD (SC)^2" | Cisd_sc2_selected -> "CISD (SC)^2"
| Cisd_sc2_selected -> "CISD (SC)^2 selected"
| Determinants -> "Determinants" | Determinants -> "Determinants"
| Electrons -> "Electrons" | Electrons -> "Electrons"
| Full_ci -> "Selected Full-CI" | Full_ci -> "Selected Full-CI"
@ -80,8 +78,6 @@ let get s =
f Mo_basis.(read, to_rst) f Mo_basis.(read, to_rst)
| Electrons -> | Electrons ->
f Electrons.(read, to_rst) f Electrons.(read, to_rst)
| Cisd_sc2 ->
f Cisd_sc2.(read, to_rst)
| Cisd_sc2_selected -> | Cisd_sc2_selected ->
f Cisd_sc2_selected.(read, to_rst) f Cisd_sc2_selected.(read, to_rst)
| Nuclei -> | Nuclei ->
@ -132,7 +128,6 @@ let set str s =
| Hartree_fock -> write Hartree_fock.(of_rst, write) s | Hartree_fock -> write Hartree_fock.(of_rst, write) s
| Full_ci -> write Full_ci.(of_rst, write) s | Full_ci -> write Full_ci.(of_rst, write) s
| Electrons -> write Electrons.(of_rst, write) s | Electrons -> write Electrons.(of_rst, write) s
| Cisd_sc2 -> write Cisd_sc2.(of_rst, write) s
| Cisd_sc2_selected -> write Cisd_sc2_selected.(of_rst, write) s | Cisd_sc2_selected -> write Cisd_sc2_selected.(of_rst, write) s
| Bielec_integrals -> write Bielec_integrals.(of_rst, write) s | Bielec_integrals -> write Bielec_integrals.(of_rst, write) s
| Determinants -> write Determinants.(of_rst, write) s | Determinants -> write Determinants.(of_rst, write) s
@ -183,7 +178,6 @@ let run check_only ezfio_filename =
Electrons ; Electrons ;
Bielec_integrals ; Bielec_integrals ;
Hartree_fock ; Hartree_fock ;
Cisd_sc2 ;
Cisd_sc2_selected ; Cisd_sc2_selected ;
Full_ci ; Full_ci ;
Mo_basis; Mo_basis;

28
ocaml/qptypes_generator.ml
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@ -161,8 +161,36 @@ end = struct
| \"hcore\" -> HCore | \"hcore\" -> HCore
| _ -> failwith (\"Wrong Guess type : \"^s) | _ -> 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 end
" "
;; ;;
let template = format_of_string " let template = format_of_string "

8
ocaml/test_input.ml
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@ -61,13 +61,13 @@ let test_dets () =
let test_cisd_sc2 () = let test_cisd_sc2 () =
Ezfio.set_file "F2.ezfio" ; Ezfio.set_file "F2.ezfio" ;
let b = match Input.Cisd_sc2.read () with let b = match Input.Cisd_sc2_selected.read () with
| Some x -> x | Some x -> x
| None -> assert false | None -> assert false
in in
print_endline (Input.Cisd_sc2.to_string b); print_endline (Input.Cisd_sc2_selected.to_string b);
let rst = Input.Cisd_sc2.to_rst b in let rst = Input.Cisd_sc2_selected.to_rst b in
let b2 = match Input.Cisd_sc2.of_rst rst with let b2 = match Input.Cisd_sc2_selected.of_rst rst with
| Some x -> x | Some x -> x
| None -> assert false | None -> assert false
in in

26
scripts/ezfio_interface/convert_ezfio.sh Normal file → Executable file
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@ -1,5 +1,27 @@
#!/bin/bash #!/bin/bash
# Convert a old ezfio file (with option.irp.f ezfio_default) # Convert a old ezfio file (with option.irp.f ezfio_default)
# into a new EZFIO.cfg type # into a new EZFIO.cfg type
mv $1/Hartree_Fock $1/hartree_fock
mv $1/hartree_Fock/thresh_SCF $1/hartree_fock/thresh_scf # Hartree Fock
# Changin the case, don't know if is needed or not
mv $1/Hartree_Fock $1/hartree_fock 2> /dev/null
mv $1/hartree_Fock/thresh_SCF $1/hartree_fock/thresh_scf 2> /dev/null
# BiInts
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

47
scripts/ezfio_interface/ei_handler.py
View File

@ -105,8 +105,6 @@ def get_type_dict():
fancy_type['logical'] = Type(None, "bool", "logical") fancy_type['logical'] = Type(None, "bool", "logical")
fancy_type['bool'] = 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*(32)'] = Type(None, "string", "character*(32)")
fancy_type['character*(60)'] = Type(None, "string", "character*(60)") fancy_type['character*(60)'] = Type(None, "string", "character*(60)")
fancy_type['character*(256)'] = Type(None, "string", "character*(256)") fancy_type['character*(256)'] = Type(None, "string", "character*(256)")
@ -121,16 +119,34 @@ def get_type_dict():
"logical": "logical", "logical": "logical",
"string": "character*32"} "string": "character*32"}
# Read and parse qptype # Read and parse qptype generate
src = qpackage_root + "/ocaml/qptypes_generator.ml" src = qpackage_root + "/ocaml/qptypes_generator.ml"
with open(src, "r") as f: 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 # 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_fancy_type = i.split()[1].strip()
str_ocaml_type = i.split()[3] str_ocaml_type = i.split()[3]
if str_ocaml_type != 'sig':
str_fortran_type = ocaml_to_fortran[str_ocaml_type] 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, fancy_type[str_fancy_type] = Type(str_fancy_type,
str_ocaml_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_ezfio_name(dict_info['ezfio_name'])
ez_p.set_output("output_%s" % dict_info['ezfio_dir']) 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 return dict_code_provider
@ -307,7 +323,7 @@ def save_ezfio_provider(path_head, dict_code_provider):
output = "\n".join(l_output) output = "\n".join(l_output)
if output != old_output: if output != old_output:
with open(path, "w") as f: with open(path, "w+") as f:
f.write(output) f.write(output)
@ -366,7 +382,8 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):
for provider_name, provider_info in sorted(dict_ezfio_cfg.iteritems()): for provider_name, provider_info in sorted(dict_ezfio_cfg.iteritems()):
# Get the value from dict # Get the value from dict
name_raw = provider_name.lower() name_raw = provider_info["ezfio_name"].lower()
fortran_type_raw = provider_info["type"].fortran fortran_type_raw = provider_info["type"].fortran
if "size" in provider_info and not provider_info["size"] == "1": if "size" in provider_info and not provider_info["size"] == "1":
@ -423,7 +440,7 @@ def save_ezfio_config(module_lower, str_ezfio_config):
f.close() f.close()
if str_ezfio_config != old_output: if str_ezfio_config != old_output:
with open(path, "w") as f: with open(path, "w+") as f:
f.write(str_ezfio_config) f.write(str_ezfio_config)
@ -452,7 +469,7 @@ def save_ezfio_default(module_lower, str_ezfio_default):
f.close() f.close()
if str_ezfio_default != old_output: if str_ezfio_default != old_output:
with open(path, "w") as f: with open(path, "w+") as f:
f.write(str_ezfio_default) f.write(str_ezfio_default)
@ -464,17 +481,17 @@ def create_ocaml_input(dict_ezfio_cfg,module_lower):
from ezfio_generate_ocaml import EZFIO_ocaml from ezfio_generate_ocaml import EZFIO_ocaml
l_provider = [] l_ezfio_name = []
l_type = [] l_type = []
l_doc = [] l_doc = []
for k, v in dict_ezfio_cfg.iteritems(): for k, v in dict_ezfio_cfg.iteritems():
if v['interface'] == "input": if v['interface'] == "input":
l_provider.append(k) l_ezfio_name.append(v['ezfio_name'])
l_type.append(v["type"]) l_type.append(v["type"])
l_doc.append(v["doc"]) 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_type=l_type,
l_doc=l_doc) l_doc=l_doc)
@ -505,7 +522,7 @@ def create_ocaml_input(dict_ezfio_cfg,module_lower):
template += [e_glob.create_type()] template += [e_glob.create_type()]
template += ['', template += ['',
' let get_default = Qpackage.get_ezfio_default "full_ci";;', ' let get_default = Qpackage.get_ezfio_default "{0}";;'.format(module_lower),
''] '']
template += ['(* =~=~=~=~=~=~==~=~=~=~=~=~ *)', template += ['(* =~=~=~=~=~=~==~=~=~=~=~=~ *)',
@ -565,7 +582,7 @@ def save_ocaml_input(module_lower, str_ocaml_input):
f.close() f.close()
if str_ocaml_input != old_output: if str_ocaml_input != old_output:
with open(path, "w") as f: with open(path, "w+") as f:
f.write(str_ocaml_input) f.write(str_ocaml_input)

36
scripts/ezfio_interface/ezfio_generate_ocaml.py
View File

@ -135,7 +135,7 @@ class EZFIO_ocaml(object):
def create_type(self): def create_type(self):
''' '''
You need to instantiate the EZFIO_ocaml with this keyword argument 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), ...] l_type = [Named_tuple(fancy_type, ocaml_type, fortrant_type), ...]
Return the type template Return the type template
@ -145,7 +145,7 @@ class EZFIO_ocaml(object):
# C h e c k i n g # # 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) sys._getframe().f_code.co_name)
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
@ -156,7 +156,7 @@ class EZFIO_ocaml(object):
"type t = ", "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: if t.fancy:
l_template += [" {0:<30} : {1}.t;".format(p, 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): def create_read_global(self):
''' '''
You need to instantiate the EZFIO_ocaml with this keyword argument 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 Return the read_global template
''' '''
@ -182,7 +182,7 @@ class EZFIO_ocaml(object):
# C h e c k i n g # # 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) sys._getframe().f_code.co_name)
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
@ -195,7 +195,7 @@ class EZFIO_ocaml(object):
" {"] " {"]
l_template += [" {0:<30} = read_{0} ();".format(p) l_template += [" {0:<30} = read_{0} ();".format(p)
for p in self.l_provider] for p in self.l_ezfio_name]
l_template += [" }", l_template += [" }",
";;"] ";;"]
@ -208,7 +208,7 @@ class EZFIO_ocaml(object):
def create_write_global(self): def create_write_global(self):
''' '''
You need to instantiate the EZFIO_ocaml with this keyword argument You need to instantiate the EZFIO_ocaml with this keyword argument
l_provider = [provider_name, ...] l_ezfio_name = [provider_name, ...]
Return the type template Return the type template
''' '''
@ -216,7 +216,7 @@ class EZFIO_ocaml(object):
# C h e c k i n g # # 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) sys._getframe().f_code.co_name)
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
@ -225,9 +225,9 @@ class EZFIO_ocaml(object):
l_template = ["(* Write all *)", l_template = ["(* Write all *)",
"let write{ "] "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 += [" } ="]
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 += [";;"] l_template += [";;"]
# ~#~#~#~#~#~ # # ~#~#~#~#~#~ #
@ -238,7 +238,7 @@ class EZFIO_ocaml(object):
def create_to_string(self): def create_to_string(self):
''' '''
You need to instantiate the EZFIO_ocaml with this keyword argument 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), ...] l_type = [Named_tuple(fancy_type, ocaml_type, fortrant_type), ...]
Return the type template Return the type template
@ -247,7 +247,7 @@ class EZFIO_ocaml(object):
# C h e c k i n g # # 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) sys._getframe().f_code.co_name)
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
@ -258,10 +258,10 @@ class EZFIO_ocaml(object):
'let to_string b =', 'let to_string b =',
' Printf.sprintf "'] ' 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 += ['"'] 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: if t.fancy:
str_ = t.fancy str_ = t.fancy
@ -280,7 +280,7 @@ class EZFIO_ocaml(object):
def create_to_rst(self): def create_to_rst(self):
''' '''
You need to instantiate the EZFIO_ocaml with this keyword argument 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), ...] l_type = [Named_tuple(fancy_type, ocaml_type, fortrant_type), ...]
Return the type template Return the type template
@ -289,7 +289,7 @@ class EZFIO_ocaml(object):
# C h e c k i n g # # 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) sys._getframe().f_code.co_name)
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# # # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
@ -300,7 +300,7 @@ class EZFIO_ocaml(object):
'let to_rst b =', 'let to_rst b =',
' Printf.sprintf "'] ' 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), l_template += ["{0} ::".format(d),
"", "",
@ -308,7 +308,7 @@ class EZFIO_ocaml(object):
""] ""]
l_template += ['"'] 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: if t.fancy:
str_ = t.fancy str_ = t.fancy

10
scripts/ezfio_interface/ezfio_generate_provider.py
View File

@ -8,6 +8,7 @@ Creates the provider of a variable that has to be
fetched from the EZFIO file. fetched from the EZFIO file.
""" """
import sys
class EZFIO_Provider(object): class EZFIO_Provider(object):
@ -27,9 +28,7 @@ BEGIN_PROVIDER [ %(type)s, %(name)s ]
print *, '%(ezfio_dir)s/%(ezfio_name)s not found in EZFIO file' print *, '%(ezfio_dir)s/%(ezfio_name)s not found in EZFIO file'
stop 1 stop 1
endif endif
%(write)s %(write)s
END_PROVIDER END_PROVIDER
""".strip() """.strip()
@ -58,9 +57,12 @@ END_PROVIDER
output = self.output output = self.output
name = self.name name = self.name
l_write = [" call write_time(%(output)s)", l_write = ["",
" call write_time(%(output)s)",
" call %(write)s(%(output)s, %(name)s, &", " call %(write)s(%(output)s, %(name)s, &",
" '%(name)s')"] " '%(name)s')",
""]
self.write = "\n".join(l_write) % locals() self.write = "\n".join(l_write) % locals()
def set_type(self, t): def set_type(self, t):

9
src/BiInts/bi_integrals.ezfio_config
View File

@ -1,9 +0,0 @@
bielec_integrals
read_ao_integrals logical
read_mo_integrals logical
write_ao_integrals logical
write_mo_integrals logical
threshold_ao double precision
threshold_mo double precision
direct logical

46
src/BiInts/options.irp.f
View File

@ -1,46 +0,0 @@
BEGIN_SHELL [ /usr/bin/python ]
from ezfio_with_default import EZFIO_Provider
T = EZFIO_Provider()
T.set_type ( "logical" )
T.set_name ( "do_direct_integrals" )
T.set_doc ( "If true, compute integrals on the fly" )
T.set_ezfio_dir ( "bielec_integrals" )
T.set_ezfio_name( "direct" )
T.set_output ( "output_biints" )
print T
T.set_type ( "logical" )
T.set_name ( "write_mo_integrals" )
T.set_doc ( "If true, write MO integrals in EZFIO" )
T.set_ezfio_name( "write_mo_integrals" )
print T
T.set_name ( "write_ao_integrals" )
T.set_doc ( "If true, write AO integrals in EZFIO" )
T.set_ezfio_name( "write_ao_integrals" )
print T
T.set_name ( "read_mo_integrals" )
T.set_doc ( "If true, read MO integrals in EZFIO" )
T.set_ezfio_name( "read_mo_integrals" )
print T
T.set_name ( "read_ao_integrals" )
T.set_doc ( "If true, read AO integrals in EZFIO" )
T.set_ezfio_name( "read_ao_integrals" )
print T
T.set_type ( "double precision" )
T.set_name ( "ao_integrals_threshold" )
T.set_doc ( "If <pq|rs> < ao_integrals_threshold, <pq|rs> = 0" )
T.set_ezfio_name( "threshold_ao" )
print T
T.set_name ( "mo_integrals_threshold" )
T.set_doc ( "If <ij|kl> < mo_integrals_threshold, <ij|kl> = 0" )
T.set_ezfio_name( "threshold_mo" )
print T
END_SHELL

0
src/BiInts/ASSUMPTIONS.rst → src/Bielec_integrals/ASSUMPTIONS.rst
View File

32
src/Bielec_integrals/EZFIO.cfg Normal file
View File

@ -0,0 +1,32 @@
[do_direct_integrals]
type: logical
doc: Compute integrals on the fly
interface: input
default: False
ezfio_name: direct
[disk_access_mo_integrals]
type: Disk_access
doc: Write, Read, None for MO integrals from disk (EZFIO folder)
interface: input
default: None
[disk_access_ao_integrals]
type: Disk_access
doc: Write or Read or None for AO integrals from disk (EZFIO folder)
interface: input
default: None
[ao_integrals_threshold]
type: Threshold
doc: If <pq|rs> < ao_integrals_threshold then <pq|rs> is null
interface: input
default: 1.e-15
ezfio_name: threshold_ao
[mo_integrals_threshold]
type: Threshold
doc: If <ij|kl> < ao_integrals_threshold then <pq|rs> is null
interface: input
default: 1.e-15
ezfio_name: threshold_mo

0
src/BiInts/Makefile → src/Bielec_integrals/Makefile
View File

0
src/BiInts/NEEDED_MODULES → src/Bielec_integrals/NEEDED_MODULES
View File

0
src/BiInts/README.rst → src/Bielec_integrals/README.rst
View File

29
src/BiInts/ao_bi_integrals.irp.f → src/Bielec_integrals/ao_bi_integrals.irp.f
View File

@ -319,13 +319,6 @@ subroutine compute_ao_bielec_integrals(j,k,l,sze,buffer_value)
end end
BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ] BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
implicit none implicit none
use map_module use map_module
@ -356,7 +349,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
integer :: load_ao_integrals integer :: load_ao_integrals
print*,'Reading the AO integrals' print*,'Reading the AO integrals'
if (load_ao_integrals(trim(ezfio_filename)//'/work/ao_integrals.bin') == 0) then if (load_ao_integrals(trim(ezfio_filename)//'/work/ao_integrals.bin') == 0) then
write(output_BiInts,*) 'AO integrals provided' write(output_bielec_integrals,*) 'AO integrals provided'
ao_bielec_integrals_in_map = .True. ao_bielec_integrals_in_map = .True.
return return
endif endif
@ -374,7 +367,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
PROVIDE progress_bar PROVIDE progress_bar
call omp_init_lock(lock) call omp_init_lock(lock)
lmax = ao_num*(ao_num+1)/2 lmax = ao_num*(ao_num+1)/2
write(output_BiInts,*) 'Providing the AO integrals' write(output_bielec_integrals,*) 'Providing the AO integrals'
call wall_time(wall_0) call wall_time(wall_0)
call wall_time(wall_1) call wall_time(wall_1)
call cpu_time(cpu_1) call cpu_time(cpu_1)
@ -385,7 +378,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
!$OMP DEFAULT(NONE) & !$OMP DEFAULT(NONE) &
!$OMP SHARED (ao_num, jl_pairs, ao_integrals_map,thresh, & !$OMP SHARED (ao_num, jl_pairs, ao_integrals_map,thresh, &
!$OMP cpu_1,wall_1,lock, lmax,n_centers,ao_nucl, & !$OMP cpu_1,wall_1,lock, lmax,n_centers,ao_nucl, &
!$OMP ao_overlap_abs,ao_overlap,output_BiInts,abort_here, & !$OMP ao_overlap_abs,ao_overlap,output_bielec_integrals,abort_here, &
!$OMP wall_0,progress_bar,progress_value) !$OMP wall_0,progress_bar,progress_value)
allocate(buffer_i(size_buffer)) allocate(buffer_i(size_buffer))
@ -452,7 +445,7 @@ IRP_ENDIF
if (thread_num == 0) then if (thread_num == 0) then
if (wall_2 - wall_0 > 1.d0) then if (wall_2 - wall_0 > 1.d0) then
wall_0 = wall_2 wall_0 = wall_2
write(output_BiInts,*) 100.*float(kk)/float(lmax), '% in ', & write(output_bielec_integrals,*) 100.*float(kk)/float(lmax), '% in ', &
wall_2-wall_1, 's', map_mb(ao_integrals_map) ,'MB' wall_2-wall_1, 's', map_mb(ao_integrals_map) ,'MB'
progress_value = dble(map_mb(ao_integrals_map)) progress_value = dble(map_mb(ao_integrals_map))
endif endif
@ -469,21 +462,21 @@ IRP_ENDIF
stop 'Aborting in AO integrals calculation' stop 'Aborting in AO integrals calculation'
endif endif
IRP_IF COARRAY IRP_IF COARRAY
write(output_BiInts,*) 'Communicating the map' write(output_bielec_integrals,*) 'Communicating the map'
call communicate_ao_integrals() call communicate_ao_integrals()
IRP_ENDIF COARRAY IRP_ENDIF COARRAY
write(output_BiInts,*) 'Sorting the map' write(output_bielec_integrals,*) 'Sorting the map'
call map_sort(ao_integrals_map) call map_sort(ao_integrals_map)
call cpu_time(cpu_2) call cpu_time(cpu_2)
call wall_time(wall_2) call wall_time(wall_2)
integer(map_size_kind) :: get_ao_map_size, ao_map_size integer(map_size_kind) :: get_ao_map_size, ao_map_size
ao_map_size = get_ao_map_size() ao_map_size = get_ao_map_size()
write(output_BiInts,*) 'AO integrals provided:' write(output_bielec_integrals,*) 'AO integrals provided:'
write(output_BiInts,*) ' Size of AO map : ', map_mb(ao_integrals_map) ,'MB' write(output_bielec_integrals,*) ' Size of AO map : ', map_mb(ao_integrals_map) ,'MB'
write(output_BiInts,*) ' Number of AO integrals :', ao_map_size write(output_bielec_integrals,*) ' Number of AO integrals :', ao_map_size
write(output_BiInts,*) ' cpu time :',cpu_2 - cpu_1, 's' write(output_bielec_integrals,*) ' cpu time :',cpu_2 - cpu_1, 's'
write(output_BiInts,*) ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )' write(output_bielec_integrals,*) ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )'
ao_bielec_integrals_in_map = .True. ao_bielec_integrals_in_map = .True.
if (write_ao_integrals) then if (write_ao_integrals) then

0
src/BiInts/gauss_legendre.irp.f → src/Bielec_integrals/gauss_legendre.irp.f
View File

4
src/BiInts/map_integrals.irp.f → src/Bielec_integrals/map_integrals.irp.f
View File

@ -13,7 +13,7 @@ BEGIN_PROVIDER [ type(map_type), ao_integrals_map ]
call bielec_integrals_index(ao_num,ao_num,ao_num,ao_num,key_max) call bielec_integrals_index(ao_num,ao_num,ao_num,ao_num,key_max)
sze = key_max sze = key_max
call map_init(ao_integrals_map,sze) call map_init(ao_integrals_map,sze)
write(output_BiInts,*) 'AO map initialized' write(output_bielec_integrals,*) 'AO map initialized'
END_PROVIDER END_PROVIDER
subroutine bielec_integrals_index(i,j,k,l,i1) subroutine bielec_integrals_index(i,j,k,l,i1)
@ -244,7 +244,7 @@ BEGIN_PROVIDER [ type(map_type), mo_integrals_map ]
call bielec_integrals_index(mo_tot_num,mo_tot_num,mo_tot_num,mo_tot_num,key_max) call bielec_integrals_index(mo_tot_num,mo_tot_num,mo_tot_num,mo_tot_num,key_max)
sze = key_max sze = key_max
call map_init(mo_integrals_map,sze) call map_init(mo_integrals_map,sze)
write(output_BiInts,*) 'MO map initialized' write(output_bielec_integrals,*) 'MO map initialized'
END_PROVIDER END_PROVIDER
subroutine insert_into_ao_integrals_map(n_integrals, & subroutine insert_into_ao_integrals_map(n_integrals, &

22
src/BiInts/mo_bi_integrals.irp.f → src/Bielec_integrals/mo_bi_integrals.irp.f
View File

@ -31,7 +31,7 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ]
integer :: load_mo_integrals integer :: load_mo_integrals
print*,'Reading the MO integrals' print*,'Reading the MO integrals'
if (load_mo_integrals(trim(ezfio_filename)//'/work/mo_integrals.bin') == 0) then if (load_mo_integrals(trim(ezfio_filename)//'/work/mo_integrals.bin') == 0) then
write(output_BiInts,*) 'MO integrals provided' write(output_bielec_integrals,*) 'MO integrals provided'
return return
endif endif
endif endif
@ -84,8 +84,8 @@ subroutine add_integrals_to_map(mask_ijkl)
call bitstring_to_list( mask_ijkl(1,4), list_ijkl(1,4), n_l, N_int ) call bitstring_to_list( mask_ijkl(1,4), list_ijkl(1,4), n_l, N_int )
size_buffer = min(ao_num*ao_num*ao_num,16000000) size_buffer = min(ao_num*ao_num*ao_num,16000000)
write(output_BiInts,*) 'Providing the molecular integrals ' write(output_bielec_integrals,*) 'Providing the molecular integrals '
write(output_BiInts,*) 'Buffers : ', 8.*(mo_tot_num_align*(n_j)*(n_k+1) + mo_tot_num_align +& write(output_bielec_integrals,*) 'Buffers : ', 8.*(mo_tot_num_align*(n_j)*(n_k+1) + mo_tot_num_align +&
ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core' ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core'
call wall_time(wall_1) call wall_time(wall_1)
@ -99,7 +99,7 @@ subroutine add_integrals_to_map(mask_ijkl)
!$OMP wall_0,thread_num) & !$OMP wall_0,thread_num) &
!$OMP DEFAULT(NONE) & !$OMP DEFAULT(NONE) &
!$OMP SHARED(size_buffer,ao_num,mo_tot_num,n_i,n_j,n_k,n_l,mo_tot_num_align,& !$OMP SHARED(size_buffer,ao_num,mo_tot_num,n_i,n_j,n_k,n_l,mo_tot_num_align,&
!$OMP mo_coef_transp,output_BiInts, & !$OMP mo_coef_transp,output_bielec_integrals, &
!$OMP mo_coef_transp_is_built, list_ijkl, & !$OMP mo_coef_transp_is_built, list_ijkl, &
!$OMP mo_coef_is_built, wall_1, abort_here, & !$OMP mo_coef_is_built, wall_1, abort_here, &
!$OMP mo_coef,mo_integrals_threshold,ao_integrals_map,mo_integrals_map,progress_bar,progress_value) !$OMP mo_coef,mo_integrals_threshold,ao_integrals_map,mo_integrals_map,progress_bar,progress_value)
@ -272,7 +272,7 @@ IRP_ENDIF
if (thread_num == 0) then if (thread_num == 0) then
if (wall_2 - wall_0 > 1.d0) then if (wall_2 - wall_0 > 1.d0) then
wall_0 = wall_2 wall_0 = wall_2
write(output_BiInts,*) 100.*float(l1)/float(ao_num), '% in ', & write(output_bielec_integrals,*) 100.*float(l1)/float(ao_num), '% in ', &
wall_2-wall_1, 's', map_mb(mo_integrals_map) ,'MB' wall_2-wall_1, 's', map_mb(mo_integrals_map) ,'MB'
progress_value = dble(map_mb(mo_integrals_map)) progress_value = dble(map_mb(mo_integrals_map))
@ -291,7 +291,7 @@ IRP_ENDIF
stop 'Aborting in MO integrals calculation' stop 'Aborting in MO integrals calculation'
endif endif
IRP_IF COARRAY IRP_IF COARRAY
write(output_BiInts,*) 'Communicating the map' write(output_bielec_integrals,*) 'Communicating the map'
call communicate_mo_integrals() call communicate_mo_integrals()
IRP_ENDIF IRP_ENDIF
call map_unique(mo_integrals_map) call map_unique(mo_integrals_map)
@ -304,11 +304,11 @@ IRP_ENDIF
deallocate(list_ijkl) deallocate(list_ijkl)
write(output_BiInts,*)'Molecular integrals provided:' write(output_bielec_integrals,*)'Molecular integrals provided:'
write(output_BiInts,*)' Size of MO map ', map_mb(mo_integrals_map) ,'MB' write(output_bielec_integrals,*)' Size of MO map ', map_mb(mo_integrals_map) ,'MB'
write(output_BiInts,*)' Number of MO integrals: ', mo_map_size write(output_bielec_integrals,*)' Number of MO integrals: ', mo_map_size
write(output_BiInts,*)' cpu time :',cpu_2 - cpu_1, 's' write(output_bielec_integrals,*)' cpu time :',cpu_2 - cpu_1, 's'
write(output_BiInts,*)' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')' write(output_bielec_integrals,*)' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')'
if (write_mo_integrals) then if (write_mo_integrals) then
call dump_mo_integrals(trim(ezfio_filename)//'/work/mo_integrals.bin') call dump_mo_integrals(trim(ezfio_filename)//'/work/mo_integrals.bin')

41
src/Bielec_integrals/read_write.irp.f Normal file
View File

@ -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

2
src/CAS_SD_selected/NEEDED_MODULES
View File

@ -1,2 +1,2 @@
AOs BiInts Bitmask Dets Electrons Ezfio_files Generators_CAS Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Generators_CAS Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils

2
src/CID/NEEDED_MODULES
View File

@ -1,3 +1,3 @@
AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils

2
src/CID_SC2_selected/NEEDED_MODULES
View File

@ -1,2 +1,2 @@
AOs BiInts Bitmask CISD CISD_selected Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils AOs Bielec_integrals Bitmask CISD CISD_selected Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils

2
src/CID_selected/NEEDED_MODULES
View File

@ -1,2 +1,2 @@
AOs BiInts Bitmask CISD Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils AOs Bielec_integrals Bitmask CISD Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils

2
src/CIS/NEEDED_MODULES
View File

@ -1,2 +1,2 @@
AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils

2
src/CISD/NEEDED_MODULES
View File

@ -1,2 +1,2 @@
AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils

2
src/CISD_SC2_selected/NEEDED_MODULES
View File

@ -1,2 +1,2 @@
AOs BiInts Bitmask CISD CISD_selected Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils AOs Bielec_integrals Bitmask CISD CISD_selected Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils

1
src/CISD_SC2_selected/cisd_sc2_selection.irp.f
View File

@ -68,6 +68,7 @@ program cisd_sc2_selected
touch N_det psi_det psi_coef davidson_threshold davidson_criterion touch N_det psi_det psi_coef davidson_threshold davidson_criterion
call diagonalize_CI_SC2 call diagonalize_CI_SC2
pt2 = 0.d0 pt2 = 0.d0
if(do_pt2_end)then if(do_pt2_end)then
threshold_selectors = 1.d0 threshold_selectors = 1.d0
call H_apply_PT2(pt2, norm_pert, H_pert_diag, N_st) call H_apply_PT2(pt2, norm_pert, H_pert_diag, N_st)

2
src/CISD_selected/NEEDED_MODULES
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@ -1,2 +1,2 @@
AOs BiInts Bitmask CISD Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils AOs Bielec_integrals Bitmask CISD Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils

2
src/DDCI_selected/NEEDED_MODULES
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AOs BiInts Bitmask Dets Electrons Ezfio_files Generators_CAS Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Generators_CAS Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils

2
src/Dets/NEEDED_MODULES
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AOs BiInts Bitmask Electrons Ezfio_files MonoInts MOs Nuclei Output Utils AOs Bielec_integrals Bitmask Electrons Ezfio_files MonoInts MOs Nuclei Output Utils

2
src/FCIdump/NEEDED_MODULES
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AOs BiInts Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils

2
src/Full_CI/NEEDED_MODULES
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@ -1,2 +1,2 @@
AOs BiInts Bitmask Dets Electrons Ezfio_files Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils

2
src/Generators_CAS/NEEDED_MODULES
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AOs BiInts Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils

2
src/Generators_full/NEEDED_MODULES
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@ -1,2 +1,2 @@
AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Utils AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Utils

2
src/Generators_restart/NEEDED_MODULES
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AOs BiInts Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils

2
src/Hartree_Fock/NEEDED_MODULES
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AOs BiInts Bitmask Electrons Ezfio_files MonoInts MOGuess MOs Nuclei Output Utils AOs Bielec_integrals Bitmask Electrons Ezfio_files MonoInts MOGuess MOs Nuclei Output Utils

2
src/MP2/NEEDED_MODULES
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AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils

2
src/NEEDED_MODULES
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AOs BiInts Bitmask CID CID_SC2_selected CID_selected CIS CISD CISD_selected CISD_SC2_selected Dets Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs MP2 Nuclei Output Selectors_full Utils Molden FCIdump Generators_CAS CAS_SD_selected DDCI_selected AOs Bielec_integrals Bitmask CID CID_SC2_selected CID_selected CIS CISD CISD_selected CISD_SC2_selected Dets Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs MP2 Nuclei Output Selectors_full Utils Molden FCIdump Generators_CAS CAS_SD_selected DDCI_selected

2
src/Perturbation/NEEDED_MODULES
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AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Properties Utils AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Properties Utils

2
src/Properties/NEEDED_MODULES
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AOs BiInts Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils

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src/Selectors_full/NEEDED_MODULES
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AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Utils AOs Bielec_integrals Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Utils

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src/Selectors_no_sorted/NEEDED_MODULES
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tests/unit_test/unit_test.py
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@ -17,7 +17,7 @@ from collections import defaultdict
# O p t # # O p t #
# ~#~#~ # # ~#~#~ #
precision = 1.e-8 precision = 5.e-8
# A test get a geo file and a basis file. # A test get a geo file and a basis file.
# A global dict containt the result for this test # A global dict containt the result for this test
@ -31,7 +31,10 @@ precision = 1.e-8
global has_hf_alredy global has_hf_alredy
has_hf_alredy = False has_hf_alredy = False
def init_folder(geo, basis, mult=1): global filename_check
def init_folder(geo, basis, mult=1, ezfio_name=None):
''' '''
Take a geo in arg (aka a existing geo.xyz in test/) Take a geo in arg (aka a existing geo.xyz in test/)
And create the geo.ezfio with the adeguate basis and multipliciti And create the geo.ezfio with the adeguate basis and multipliciti
@ -41,18 +44,112 @@ def init_folder(geo, basis, mult=1):
cmd = "cp {0}/tests/{1}.xyz .".format(qpackage_root, geo) cmd = "cp {0}/tests/{1}.xyz .".format(qpackage_root, geo)
subprocess.check_call([cmd], shell=True) subprocess.check_call([cmd], shell=True)
cmd = "qp_create_ezfio_from_xyz -b {0} -m {1} {2}.xyz".format(basis, if not ezfio_name:
mult, ezfio_name = geo
geo)
subprocess.check_call([cmd], shell=True) cmd = "qp_create_ezfio_from_xyz -b {0} -m {1} {2}.xyz -o {3}.ezfio"
subprocess.check_call([cmd.format(basis, mult, geo, ezfio_name)],
shell=True)
def get_error_message(l_exepected, l_cur): def get_error_message(l_exepected, l_cur):
l_msg = ["Need {0} get {1}".format(i,j) for i,j in zip(l_exepected,l_cur)] l_msg = ["Need {0} get {1} error is {2}".format(i, j, abs(i - j))
for i, j in zip(l_exepected, l_cur)]
return "\n".join(l_msg) return "\n".join(l_msg)
def run_hf(geo, basis): # _
# / |_ _ _ | o ._ ._ _|_
# \_ | | (/_ (_ |< | | | |_) |_| |_
# |
def check_disk_acess(geo, basis, mult=1):
import uuid
filename = str(uuid.uuid4())
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
init_folder(geo, basis, mult, ezfio_name=filename)
ezfio.set_file("{0}.ezfio".format(filename))
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
# S e t _ p a r a m e t e r #
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
# Test 1
ezfio.bielec_integrals_disk_access_ao_integrals = "Write"
cmd = "qp_edit -c {0}.ezfio".format(filename)
subprocess.check_call([cmd], shell=True)
# Test 2
ezfio.bielec_integrals_disk_access_ao_integrals = "IculeAcess"
cmd = "qp_edit -c {0}.ezfio".format(filename)
try:
subprocess.check_call([cmd], shell=True)
return_code = False
except subprocess.CalledProcessError:
return_code = True
# ~#~#~#~#~#~#~#~ #
# F i n a l i z e #
# ~#~#~#~#~#~#~#~ #
if return_code:
subprocess.call(["rm -R {0}.ezfio".format(filename)], shell=True)
return return_code
def check_mo_guess(geo, basis, mult=1):
import uuid
filename = str(uuid.uuid4())
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
init_folder(geo, basis, mult, ezfio_name=filename)
ezfio.set_file("{0}.ezfio".format(filename))
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
# S e t _ p a r a m e t e r #
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
# Test 1
ezfio.hartree_fock_mo_guess_type = "Huckel"
cmd = "qp_edit -c {0}.ezfio".format(filename)
subprocess.check_call([cmd], shell=True)
# Test 2
ezfio.hartree_fock_mo_guess_type = "IculeGuess"
cmd = "qp_edit -c {0}.ezfio".format(filename)
try:
subprocess.check_call([cmd], shell=True)
return_code = False
except subprocess.CalledProcessError:
return_code = True
# ~#~#~#~#~#~#~#~ #
# F i n a l i z e #
# ~#~#~#~#~#~#~#~ #
if return_code:
subprocess.call(["rm -R {0}.ezfio".format(filename)], shell=True)
return return_code
# _
# / |_ _ _ | _. | _ _
# \_ | | (/_ (_ |< \/ (_| | |_| (/_ _>
#
def run_hf(geo, basis, mult=1):
""" """
Run a simle by default hf Run a simle by default hf
EZFIO path = geo.ezfio EZFIO path = geo.ezfio
@ -76,12 +173,18 @@ def run_hf(geo, basis):
# I n i t # # I n i t #
# ~#~#~#~ # # ~#~#~#~ #
init_folder(geo, basis) init_folder(geo, basis, mult)
ezfio.set_file("{0}.ezfio".format(geo)) ezfio.set_file("{0}.ezfio".format(geo))
# ~#~#~#~#~#~#~#~#~#~#~#~#~ # # ~#~#~#~#~#~#~#~#~#~#~#~#~ #
# S e t _ p a r a m e t e r # # S e t _ p a r a m e t e r #
# ~#~#~#~#~#~#~#~#~#~#~#~#~ # # ~#~#~#~#~#~#~#~#~#~#~#~#~ #
ezfio.bielec_integrals_direct = False
ezfio.bielec_integrals_threshold_ao = 1.e-15
ezfio.bielec_integrals_disk_access_ao_integrals = "None"
ezfio.bielec_integrals_threshold_mo = 1.e-15
ezfio.bielec_integrals_disk_access_mo_integrals = "None"
ezfio.hartree_fock_mo_guess_type = "Huckel" ezfio.hartree_fock_mo_guess_type = "Huckel"
ezfio.hartree_fock_thresh_scf = 1.e-10 ezfio.hartree_fock_thresh_scf = 1.e-10
@ -164,18 +267,43 @@ def run_full_ci_10k_pt2_end(geo, basis):
[cur_var, cur_pt2])) [cur_var, cur_pt2]))
def run_big_test(geo, basis): def hf_then_10k_test(geo, basis):
if not has_hf_alredy: if not has_hf_alredy:
run_hf(geo, basis) run_hf(geo, basis)
try:
run_full_ci_10k_pt2_end(geo, basis) run_full_ci_10k_pt2_end(geo, basis)
return True return_code = True
except:
return_code = False
# ~#~#~#~#~#~#~#~ #
# F i n a l i z e #
# ~#~#~#~#~#~#~#~ #
if return_code:
subprocess.call(["rm -R {0}.ezfio".format(geo)], shell=True)
return return_code
class SimplisticTest(unittest.TestCase): # ___
# | _ _ _|_
# | (/_ _> |_
#
class ValueTest(unittest.TestCase):
def test_full_ci_10k_pt2_end(self): def test_full_ci_10k_pt2_end(self):
self.assertTrue(run_big_test("methane", "sto-3g")) self.assertTrue(hf_then_10k_test("methane", "sto-3g"))
class InputTest(unittest.TestCase):
def test_check_disk_acess(self):
self.assertTrue(check_disk_acess("methane", "un-ccemd-ref"))
def test_check_mo_guess(self):
self.assertTrue(check_mo_guess("methane", "maug-cc-pVDZ"))
if __name__ == '__main__': if __name__ == '__main__':
unittest.main() unittest.main()