LCPQ
/
quantum_package
mirror of https://github.com/LCPQ/quantum_package
10
0
Fork 0
Code Issues Releases Wiki Activity

Add new type Disk_access (Read Write None)

This commit is contained in:
Thomas Applencourt 2015-04-01 12:02:02 +02:00
parent 00be8bc06a
commit 88db8c9ae6
8 changed files with 135 additions and 50 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

28
ocaml/qptypes_generator.ml
View File

@ -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 "

22
scripts/ezfio_interface/convert_ezfio.sh Normal file → Executable file
View File

@ -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/thresh_SCF $1/hartree_fock/thresh_scf
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 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

40
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['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]
str_fortran_type = ocaml_to_fortran[str_ocaml_type]
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)

9
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.
"""
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):

28
src/Bielec_integrals/EZFIO.cfg
View File

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

7
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
BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
implicit none
use map_module

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

10
tests/unit_test/unit_test.py
View File

@ -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_read_ao_integrals = False
ezfio.bielec_integrals_disk_access_ao_integrals = "None"
ezfio.bielec_integrals_threshold_mo = 1.e-15
ezfio.bielec_integrals_write_mo_integrals = False
ezfio.bielec_integrals_read_mo_integrals = False
ezfio.bielec_integrals_disk_access_mo_integrals = "None"
ezfio.hartree_fock_mo_guess_type = "Huckel"
ezfio.hartree_fock_thresh_scf = 1.e-10