LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-07-11 05:43:43 +02:00
Code Issues Releases Wiki Activity

merged

Browse Source
This commit is contained in:
Yann Garniron 2016-01-25 16:13:43 +01:00
commit f5a32e698f
109 changed files with 750006 additions and 1024 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

11
.travis.yml
View File

@ -22,12 +22,9 @@ language: python
python:
- "2.6"
script:
- ./configure --production ./config/gfortran.cfg
- source ./quantum_package.rc
- qp_install_module.py install Full_CI Hartree_Fock CAS_SD MRCC_CASSD
- ninja
- cd ocaml ; make ; cd -
- cd testing_no_regression ; ./unit_test.py
- source ./quantum_package.rc ; qp_module.py install Full_CI Hartree_Fock CAS_SD MRCC_CASSD
- source ./quantum_package.rc ; ninja
- source ./quantum_package.rc ; cd ocaml ; make ; cd -
- source ./quantum_package.rc ; cd tests ; bats bats/qp.bats

17
README.md
View File

@ -18,6 +18,9 @@ For more information, you can visit the [wiki of the project](http://github.com/
* Python >= 2.6
* GNU make
* Bash
* Blast/Lapack
* unzip
* g++ (For ninja)
## Standard installation
@ -51,19 +54,17 @@ This file contains all the environment variables needed by the quantum package b
### Optional) Add some new module
Usage: qp_install_module.py list (--installed|--avalaible-local|--avalaible-remote)
qp_install_module.py install <name>...
qp_install_module.py create -n <name> [<children_module>...]
qp_install_module.py download -n <name> [<path_folder>...]
Usage: qp_module.py list (--installed|--avalaible-local|--avalaible-remote)
qp_module.py install <name>...
qp_module.py create -n <name> [<children_module>...]
qp_module.py download -n <name> [<path_folder>...]
For exemple you can type :
`qp_install_module.py install Full_CI`
`qp_module.py install Full_CI`
### 3) Compiling the fortran
ninja
Just type `ninja` if you are in `$QP_ROOT` (or `ninja -f $QP_ROOT/build.ninja`
elsewhere). The compilation will take approximately 3 min.
Just type `ninja` if you are in `$QP_ROOT` (or `ninja -f $QP_ROOT/build.ninja` elsewhere). The compilation will take approximately 3 min.
If you have set the `--developement` flag in a specific module you can go in
the corresponding module directory and run `ninja` to build only this module.

2
config/gfortran.cfg
View File

@ -35,7 +35,7 @@ OPENMP : 1 ; Append OpenMP flags
# -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays.
[OPT]
FCFLAGS : -Ofast
FCFLAGS : -Ofast -march=native
# Profiling flags
#################

5
config/ifort.cfg
View File

@ -31,14 +31,14 @@ OPENMP : 1 ; Append OpenMP flags
# -ftz : Flushes denormal results to zero
#
[OPT]
FCFLAGS : -xSSE4.2 -O2 -ip -opt-prefetch -ftz -g
FCFLAGS : -xHost -O2 -ip -ftz -g
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -opt-prefetch -ftz
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# Debugging flags
#################
@ -52,6 +52,7 @@ FCFLAGS : -xSSE4.2 -O2 -ip -opt-prefetch -ftz
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE2 -C -fpe0
IRPF90_FLAGS : --openmp
# OpenMP flags
#################

38
configure vendored
View File

@ -26,6 +26,8 @@ Examples:
"""
OK="✓"
FAIL="✗"
import subprocess
import os
import sys
@ -52,7 +54,7 @@ QP_ROOT_INSTALL = join(QP_ROOT, "install")
os.environ["PATH"] = os.environ["PATH"] + ":" + QP_ROOT_BIN
d_dependency = {
"ocaml": ["m4", "curl", "zlib", "patch", "gcc"],
"ocaml": ["m4", "curl", "zlib", "patch", "gcc", "zeromq"],
"m4": ["make"],
"curl": ["make"],
"zlib": ["gcc", "make"],
@ -69,7 +71,8 @@ d_dependency = {
"python": [],
"ninja": ["g++", "python"],
"make": [],
"p_graphviz": ["python"]
"p_graphviz": ["python"],
"bats": []
}
from collections import namedtuple
@ -134,25 +137,31 @@ ezfio = Info(
default_path=join(QP_ROOT_INSTALL, "EZFIO"))
zeromq = Info(
url='http://download.zeromq.org/zeromq-4.1.3.tar.gz',
url='http://download.zeromq.org/zeromq-4.0.7.tar.gz',
description=' ZeroMQ',
default_path=join(QP_ROOT_LIB, "libzmq.a"))
f77zmq = Info(
url='{head}/zeromq/f77_zmq/{tail}'.format(**path_github),
description=' F77-ZeroMQ',
default_path=join(QP_ROOT_LIB, "libf77zmq.a"))
default_path=join(QP_ROOT_LIB, "libf77zmq.a") + " " + \
join(QP_ROOT, "src", "ZMQ", "f77zmq.h") )
p_graphviz = Info(
url='https://github.com/xflr6/graphviz/archive/master.tar.gz',
description=' Python library for graphviz',
default_path=join(QP_ROOT_INSTALL, "p_graphviz"))
bats = Info(
url='https://github.com/sstephenson/bats/archive/master.tar.gz',
description=' Bash Automated Testing System',
default_path=join(QP_ROOT_INSTALL, "bats"))
d_info = dict()
for m in ["ocaml", "m4", "curl", "zlib", "patch", "irpf90", "docopt",
"resultsFile", "ninja", "emsl", "ezfio", "p_graphviz",
"zeromq", "f77zmq" ]:
"zeromq", "f77zmq","bats" ]:
exec ("d_info['{0}']={0}".format(m))
@ -281,10 +290,10 @@ def checking(d_dependency):
r = check_availability(i)
if r:
print "[ OK ] ( {0} )".format(r.strip())
print OK+" ( {0} )".format(r.strip())
l_installed[i] = r.strip()
else:
print "[ FAIL ]"
print FAIL
l_needed.append(i)
print ""
@ -366,7 +375,7 @@ _|_ | | _> |_ (_| | | (_| |_ | (_) | |
except:
raise
else:
print "[ OK ]"
print OK
l_install_descendant.remove("ninja")
@ -409,10 +418,10 @@ _|_ | | _> |_ (_| | | (_| |_ | (_) | |
with open(path, "w+") as f:
f.write("\n".join(l_string))
print " [ OK ] ({0})".format(path)
print OK+" ({0})".format(path)
print str_info("install"),
print " [ Running ]"
print "Running"
try:
path_ninja = find_path("ninja", l_installed)
subprocess.check_call("cd install ;{0}".format(path_ninja), shell=True)
@ -477,7 +486,7 @@ def create_ninja_and_rc(l_installed):
'export IRPF90={0}'.format(path_irpf90.replace(QP_ROOT,"${QP_ROOT}")),
'export NINJA={0}'.format(path_ninja.replace(QP_ROOT,"${QP_ROOT}")),
'export QP_PYTHON={0}'.format(":".join(l_python)), "",
'export PYTHONPATH="${QP_EZFIO}":"${QP_PYTHON}":"${PYTHONPATH}"',
'export PYTHONPATH="${QP_EZFIO}/Python":"${QP_PYTHON}":"${PYTHONPATH}"',
'export PATH="${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml:"${PATH}"',
'export LD_LIBRARY_PATH="${QP_ROOT}"/lib:"${LD_LIBRARY_PATH}"',
'export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"', "",
@ -490,7 +499,7 @@ def create_ninja_and_rc(l_installed):
with open(path, "w+") as f:
f.write("\n".join(l_rc))
print "[ OK ] ({0})".format(path)
print OK+" ({0})".format(path)
command = ['bash', '-c', 'source {0} && env'.format(path)]
proc = subprocess.Popen(command, stdout=subprocess.PIPE)
@ -515,7 +524,7 @@ def create_ninja_and_rc(l_installed):
sys.exit(1)
else:
print "[ OK ]"
print OK
def recommendation():
@ -530,7 +539,8 @@ def recommendation():
print " ninja"
print " make -C ocaml"
print ""
print "PS : For more info on compiling the code, read the COMPILE_RUN.md file."
print "You can install more plugin with the qp_install command"
print "PS : For more info on compiling the code, read the README.md"
if __name__ == '__main__':

28245
data/BFD-Orbital.dump Normal file
View File

File diff suppressed because it is too large Load Diff

895
data/BFD-Pseudo.dump Normal file
View File

@ -0,0 +1,895 @@
PRAGMA foreign_keys=OFF;
BEGIN TRANSACTION;
CREATE TABLE basis_tab(
basis_id INTEGER PRIMARY KEY AUTOINCREMENT,
name text,
description text,
UNIQUE(name)
);
INSERT INTO "basis_tab" VALUES(1,'BFD-Pseudo','http://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-126-315722/epaps_material.html');
CREATE TABLE data_tab(
basis_id INTEGER,
elt TEXT,
data TEXT,
FOREIGN KEY(basis_id)
REFERENCES basis_tab(basis_id)
);
INSERT INTO "data_tab" VALUES(1,'H','Element Symbol: H
Number of replaced protons: 0
Number of projectors: 0
Pseudopotential data:
Local component:
Coeff. r^n Exp.
1.00000000 -1 4.47692410
4.47692410 1 2.97636451
-4.32112340 0 3.01841596
Non-local component:
Coeff. r^n Exp. Proj.');
INSERT INTO "data_tab" VALUES(1,'He','Element Symbol: He
Number of replaced protons: 0
Number of projectors: 0
Pseudopotential data:
Local component:
Coeff. r^n Exp.
2.00000000 -1 9.84368811
19.68737622 1 10.94516233
-17.20570338 0 12.03715264
Non-local component:
Coeff. r^n Exp. Proj.');
INSERT INTO "data_tab" VALUES(1,'Li','Element Symbol: Li
Number of replaced protons: 2
Number of projectors: 1
Pseudopotential data:
Local component:
Coeff. r^n Exp.
1.00000000 -1 5.41040609
5.41040609 1 2.70520138
-4.60151975 0 2.07005488
Non-local component:
Coeff. r^n Exp. Proj.
7.09172172 0 1.34319829 |0><0|');
INSERT INTO "data_tab" VALUES(1,'Be','Element Symbol: Be
Number of replaced protons: 2
Number of projectors: 1
Pseudopotential data:
Local component:
Coeff. r^n Exp.
2.00000000 -1 4.58686001
9.17372003 1 2.29371778
-8.12599146 0 2.10401964
Non-local component:
Coeff. r^n Exp. Proj.
14.90499810 0 2.71723988 |0><0|');
INSERT INTO "data_tab" VALUES(1,'B','Element Symbol: B
Number of replaced protons: 2
Number of projectors: 1
Pseudopotential data:
Local component:
Coeff. r^n Exp.
3.00000000 -1 5.40423964
16.21271892 1 5.71678458
-11.86640633 0 4.48974455
Non-local component:
Coeff. r^n Exp. Proj.
15.49737620 0 3.43781634 |0><0|');
INSERT INTO "data_tab" VALUES(1,'C','Element Symbol: C
Number of replaced protons: 2
Number of projectors: 1
Pseudopotential data:
Local component:
Coeff. r^n Exp.
4.00000000 -1 8.35973821
33.43895285 1 4.48361888
-19.17537323 0 3.93831258
Non-local component:
Coeff. r^n Exp. Proj.
22.55164191 0 5.02991637 |0><0|');
INSERT INTO "data_tab" VALUES(1,'N','Element Symbol: N
Number of replaced protons: 2
Number of projectors: 1
Pseudopotential data:
Local component:
Coeff. r^n Exp.
5.00000000 -1 9.23501007
46.17505034 1 7.66830008
-30.18893534 0 7.34486070
Non-local component:
Coeff. r^n Exp. Proj.
31.69720409 0 6.99536540 |0><0|');
INSERT INTO "data_tab" VALUES(1,'O','Element Symbol: O
Number of replaced protons: 2
Number of projectors: 1
Pseudopotential data:
Local component:
Coeff. r^n Exp.
6.00000000 -1 9.29793903
55.78763416 1 8.86492204
-38.81978498 0 8.62925665
Non-local component:
Coeff. r^n Exp. Proj.
38.41914135 0 8.71924452 |0><0|');
INSERT INTO "data_tab" VALUES(1,'F','Element Symbol: F
Number of replaced protons: 2
Number of projectors: 1
Pseudopotential data:
Local component:
Coeff. r^n Exp.
7.00000000 -1 11.39210685
79.74474797 1 10.74911370
-49.45159098 0 10.45120693
Non-local component:
Coeff. r^n Exp. Proj.
50.25646328 0 11.30345826 |0><0|');
INSERT INTO "data_tab" VALUES(1,'Ne','Element Symbol: Ne
Number of replaced protons: 2
Number of projectors: 1
Pseudopotential data:
Local component:
Coeff. r^n Exp.
8.00000000 -1 10.74945199
85.99561593 1 10.19801460
-56.79004456 0 10.18694048
Non-local component:
Coeff. r^n Exp. Proj.
55.11144535 0 12.85042963 |0><0|');
INSERT INTO "data_tab" VALUES(1,'Na','Element Symbol: Na
Number of replaced protons: 10
Number of projectors: 2
Pseudopotential data:
Local component:
Coeff. r^n Exp.
1.00000000 -1 5.35838717
5.35838717 1 3.67918975
-2.07764789 0 1.60507673
Non-local component:
Coeff. r^n Exp. Proj.
10.69640234 0 1.32389367 |0><0|
10.11238853 0 1.14052020 |1><1|');
INSERT INTO "data_tab" VALUES(1,'Mg','Element Symbol: Mg
Number of replaced protons: 10
Number of projectors: 2
Pseudopotential data:
Local component:
Coeff. r^n Exp.
2.00000000 -1 4.48537898
8.97075796 1 2.24268949
-7.72153408 0 1.59710474
Non-local component:
Coeff. r^n Exp. Proj.
15.07848048 0 1.57188656 |0><0|
12.37888383 0 1.42757357 |1><1|');
INSERT INTO "data_tab" VALUES(1,'Al','Element Symbol: Al
Number of replaced protons: 10
Number of projectors: 2
Pseudopotential data:
Local component:
Coeff. r^n Exp.
3.00000000 -1 3.07301275
9.21903825 1 9.97055633
-9.65888637 0 2.64134660
Non-local component:
Coeff. r^n Exp. Proj.
17.16680112 0 1.87284747 |0><0|
14.22120694 0 1.79397208 |1><1|');
INSERT INTO "data_tab" VALUES(1,'Si','Element Symbol: Si
Number of replaced protons: 10
Number of projectors: 2
Pseudopotential data:
Local component:
Coeff. r^n Exp.
4.00000000 -1 1.80721061
7.22884246 1 9.99633089
-13.06725590 0 2.50043232
Non-local component:
Coeff. r^n Exp. Proj.
21.20531613 0 2.26686403 |0><0|
15.43693603 0 2.11659661 |1><1|');
INSERT INTO "data_tab" VALUES(1,'P','Element Symbol: P
Number of replaced protons: 10
Number of projectors: 2
Pseudopotential data:
Local component:
Coeff. r^n Exp.
5.00000000 -1 2.02622810
10.13114051 1 9.95970113
-14.94375088 0 2.74841795
Non-local component:
Coeff. r^n Exp. Proj.
23.62479480 0 2.60470698 |0><0|
18.18547203 0 2.54957900 |1><1|');
INSERT INTO "data_tab" VALUES(1,'S','Element Symbol: S
Number of replaced protons: 10
Number of projectors: 2
Pseudopotential data:
Local component:
Coeff. r^n Exp.
6.00000000 -1 2.42178462
14.53070769 1 6.74148698
-17.52965289 0 3.06094751
Non-local component:
Coeff. r^n Exp. Proj.
25.99260928 0 2.94272173 |0><0|
18.93356489 0 2.84566981 |1><1|');
INSERT INTO "data_tab" VALUES(1,'Cl','Element Symbol: Cl
Number of replaced protons: 10
Number of projectors: 2
Pseudopotential data:
Local component:
Coeff. r^n Exp.
7.00000000 -1 2.41079533
16.87556731 1 5.29139158
-18.80917558 0 2.91105513
Non-local component:
Coeff. r^n Exp. Proj.
28.59107316 0 3.34528827 |0><0|
19.37583724 0 3.12408551 |1><1|');
INSERT INTO "data_tab" VALUES(1,'Ar','Element Symbol: Ar
Number of replaced protons: 10
Number of projectors: 2
Pseudopotential data:
Local component:
Coeff. r^n Exp.
8.00000000 -1 3.09403094
24.75224749 1 6.53700323
-20.38446872 0 3.35769859
Non-local component:
Coeff. r^n Exp. Proj.
30.67006675 0 3.68203169 |0><0|
20.84338017 0 3.45735664 |1><1|');
INSERT INTO "data_tab" VALUES(1,'K','Element Symbol: K
Number of replaced protons: 18
Number of projectors: 2
Pseudopotential data:
Local component:
Coeff. r^n Exp.
1.00000000 -1 5.46842198
5.46842198 1 3.45438113
-7.43169289 0 0.86173842
Non-local component:
Coeff. r^n Exp. Proj.
34.84862909 0 0.98715169 |0><0|
33.69024309 0 0.75016011 |1><1|');
INSERT INTO "data_tab" VALUES(1,'Ca','Element Symbol: Ca
Number of replaced protons: 18
Number of projectors: 2
Pseudopotential data:
Local component:
Coeff. r^n Exp.
2.00000000 -1 5.46886760
10.93773521 1 3.45174786
-7.42323874 0 0.93761419
Non-local component:
Coeff. r^n Exp. Proj.
34.65752096 0 1.08463527 |0><0|
34.12044224 0 0.91231229 |1><1|');
INSERT INTO "data_tab" VALUES(1,'Sc','Element Symbol: Sc
Number of replaced protons: 10
Number of projectors: 2
Pseudopotential data:
Local component:
Coeff. r^n Exp.
11.00000000 -1 1.64916555
18.14082106 1 3.06833288
-35.19310566 0 2.41985389
Non-local component:
Coeff. r^n Exp. Proj.
97.62913482 0 7.60319353 |0><0|
33.97033635 0 5.31121835 |1><1|');
INSERT INTO "data_tab" VALUES(1,'Ti','Element Symbol: Ti
Number of replaced protons: 10
Number of projectors: 2
Pseudopotential data:
Local component:
Coeff. r^n Exp.
12.00000000 -1 1.85755224
22.29062683 1 3.30638246
-41.26280518 0 2.70879079
Non-local component:
Coeff. r^n Exp. Proj.
96.94231089 0 8.03040157 |0><0|
38.01641313 0 5.93291405 |1><1|');
INSERT INTO "data_tab" VALUES(1,'V','Element Symbol: V
Number of replaced protons: 10
Number of projectors: 2
Pseudopotential data:
Local component:
Coeff. r^n Exp.
13.00000000 -1 2.16361754
28.12702797 1 4.07901780
-48.27656329 0 3.21436396
Non-local component:
Coeff. r^n Exp. Proj.
96.23226580 0 8.44326050 |0><0|
41.58043539 0 6.53136059 |1><1|');
INSERT INTO "data_tab" VALUES(1,'Cr','Element Symbol: Cr
Number of replaced protons: 10
Number of projectors: 2
Pseudopotential data:
Local component:
Coeff. r^n Exp.
14.00000000 -1 2.94337662
41.20727267 1 3.40750349
-55.51413840 0 3.33587110
Non-local component:
Coeff. r^n Exp. Proj.
103.26274052 0 9.14231779 |0><0|
45.80124572 0 7.21220771 |1><1|');
INSERT INTO "data_tab" VALUES(1,'Mn','Element Symbol: Mn
Number of replaced protons: 10
Number of projectors: 2
Pseudopotential data:
Local component:
Coeff. r^n Exp.
15.00000000 -1 3.29524605
49.42869068 1 3.61599152
-61.66925169 0 3.57405761
Non-local component:
Coeff. r^n Exp. Proj.
112.85037953 0 9.99154195 |0><0|
49.18832867 0 7.80925218 |1><1|');
INSERT INTO "data_tab" VALUES(1,'Fe','Element Symbol: Fe
Number of replaced protons: 10
Number of projectors: 2
Pseudopotential data:
Local component:
Coeff. r^n Exp.
16.00000000 -1 3.72075632
59.53210107 1 3.92321272
-68.75847841 0 3.89595440
Non-local component:
Coeff. r^n Exp. Proj.
112.92561163 0 10.42343546 |0><0|
52.55882759 0 8.41664076 |1><1|');
INSERT INTO "data_tab" VALUES(1,'Co','Element Symbol: Co
Number of replaced protons: 10
Number of projectors: 2
Pseudopotential data:
Local component:
Coeff. r^n Exp.
17.00000000 -1 4.18819322
71.19928469 1 4.42968808
-77.65278252 0 4.39800669
Non-local component:
Coeff. r^n Exp. Proj.
113.90484511 0 10.86075441 |0><0|
56.10698766 0 9.05202771 |1><1|');
INSERT INTO "data_tab" VALUES(1,'Ni','Element Symbol: Ni
Number of replaced protons: 10
Number of projectors: 2
Pseudopotential data:
Local component:
Coeff. r^n Exp.
18.00000000 -1 4.22878924
76.11820629 1 4.46202418
-82.85330412 0 4.44960456
Non-local component:
Coeff. r^n Exp. Proj.
120.84003628 0 11.62700064 |0><0|
58.54148726 0 9.57327085 |1><1|');
INSERT INTO "data_tab" VALUES(1,'Cu','Element Symbol: Cu
Number of replaced protons: 10
Number of projectors: 2
Pseudopotential data:
Local component:
Coeff. r^n Exp.
19.00000000 -1 6.25149628
118.77842940 1 6.72725326
-105.89982403 0 6.61024592
Non-local component:
Coeff. r^n Exp. Proj.
127.35069424 0 12.36568715 |0><0|
71.22984900 0 11.16072939 |1><1|');
INSERT INTO "data_tab" VALUES(1,'Zn','Element Symbol: Zn
Number of replaced protons: 10
Number of projectors: 2
Pseudopotential data:
Local component:
Coeff. r^n Exp.
20.00000000 -1 5.25282726
105.05654526 1 5.85433298
-105.08806248 0 5.80452897
Non-local component:
Coeff. r^n Exp. Proj.
123.87006927 0 12.52174964 |0><0|
72.33499364 0 11.56019052 |1><1|');
INSERT INTO "data_tab" VALUES(1,'Ga','Element Symbol: Ga
Number of replaced protons: 28
Number of projectors: 3
Pseudopotential data:
Local component:
Coeff. r^n Exp.
3.00000000 -1 1.22544253
3.67632759 1 5.71065133
-11.23828733 0 1.33931968
Non-local component:
Coeff. r^n Exp. Proj.
57.88512249 0 2.48772664 |0><0|
43.67871044 0 2.12489462 |1><1|
17.97137628 0 1.27124173 |2><2|');
INSERT INTO "data_tab" VALUES(1,'Ge','Element Symbol: Ge
Number of replaced protons: 28
Number of projectors: 3
Pseudopotential data:
Local component:
Coeff. r^n Exp.
4.00000000 -1 1.88492329
7.53969315 1 9.98137268
-13.13622589 0 1.98008364
Non-local component:
Coeff. r^n Exp. Proj.
61.26369269 0 3.03315885 |0><0|
55.52495744 0 2.76564031 |1><1|
23.49168485 0 1.66026543 |2><2|');
INSERT INTO "data_tab" VALUES(1,'As','Element Symbol: As
Number of replaced protons: 28
Number of projectors: 3
Pseudopotential data:
Local component:
Coeff. r^n Exp.
5.00000000 -1 1.21796059
6.08980295 1 9.96302171
-14.92625816 0 1.86158567
Non-local component:
Coeff. r^n Exp. Proj.
73.75553709 0 3.54546456 |0><0|
68.03580909 0 3.28664249 |1><1|
23.32540737 0 1.95862616 |2><2|');
INSERT INTO "data_tab" VALUES(1,'Se','Element Symbol: Se
Number of replaced protons: 28
Number of projectors: 3
Pseudopotential data:
Local component:
Coeff. r^n Exp.
6.00000000 -1 1.73494732
10.40968393 1 6.91632737
-17.83199463 0 3.10551681
Non-local component:
Coeff. r^n Exp. Proj.
85.94238004 0 4.67503354 |0><0|
78.84838432 0 4.34256579 |1><1|
30.92151589 0 2.61905005 |2><2|');
INSERT INTO "data_tab" VALUES(1,'Br','Element Symbol: Br
Number of replaced protons: 28
Number of projectors: 3
Pseudopotential data:
Local component:
Coeff. r^n Exp.
7.00000000 -1 1.86793881
13.07557164 1 5.30536536
-18.79056037 0 3.32134623
Non-local component:
Coeff. r^n Exp. Proj.
88.58537968 0 5.17694821 |0><0|
79.43718432 0 4.80714881 |1><1|
29.35463757 0 3.03534088 |2><2|');
INSERT INTO "data_tab" VALUES(1,'Kr','Element Symbol: Kr
Number of replaced protons: 28
Number of projectors: 3
Pseudopotential data:
Local component:
Coeff. r^n Exp.
8.00000000 -1 1.72397711
13.79181690 1 6.70510242
-22.77215308 0 2.75463922
Non-local component:
Coeff. r^n Exp. Proj.
92.78570269 0 4.85045356 |0><0|
80.37767796 0 4.52350391 |1><1|
31.36172413 0 3.04556109 |2><2|');
INSERT INTO "data_tab" VALUES(1,'Rb','Element Symbol: Rb
Number of replaced protons: 36
Number of projectors: 3
Pseudopotential data:
Local component:
Coeff. r^n Exp.
1.00000000 -1 4.38377252
4.38377252 1 3.19763054
-14.25890642 0 0.92493011
Non-local component:
Coeff. r^n Exp. Proj.
120.87192624 0 1.14964523 |0><0|
110.02656159 0 0.75675227 |1><1|
22.44443305 0 1.97938422 |2><2|');
INSERT INTO "data_tab" VALUES(1,'Sr','Element Symbol: Sr
Number of replaced protons: 36
Number of projectors: 3
Pseudopotential data:
Local component:
Coeff. r^n Exp.
2.00000000 -1 4.38393876
8.76787753 1 3.19649834
-14.25524313 0 0.98991497
Non-local component:
Coeff. r^n Exp. Proj.
146.87160520 0 1.28683494 |0><0|
140.02622842 0 0.95674483 |1><1|
24.44548775 0 1.94831654 |2><2|');
INSERT INTO "data_tab" VALUES(1,'In','Element Symbol: In
Number of replaced protons: 46
Number of projectors: 3
Pseudopotential data:
Local component:
Coeff. r^n Exp.
3.00000000 -1 0.84508372
2.53525117 1 5.66019931
-7.66579852 0 0.85764327
Non-local component:
Coeff. r^n Exp. Proj.
58.16918845 0 1.87837596 |0><0|
43.63891951 0 1.51547534 |1><1|
17.93363847 0 0.83917399 |2><2|');
INSERT INTO "data_tab" VALUES(1,'Sn','Element Symbol: Sn
Number of replaced protons: 46
Number of projectors: 3
Pseudopotential data:
Local component:
Coeff. r^n Exp.
4.00000000 -1 0.61334103
2.45336413 1 5.67826592
-9.33070594 0 0.86945138
Non-local component:
Coeff. r^n Exp. Proj.
58.04190484 0 2.01380769 |0><0|
43.68447157 0 1.63883815 |1><1|
17.95660523 0 0.92346533 |2><2|');
INSERT INTO "data_tab" VALUES(1,'Sb','Element Symbol: Sb
Number of replaced protons: 46
Number of projectors: 3
Pseudopotential data:
Local component:
Coeff. r^n Exp.
5.00000000 -1 0.74773404
3.73867018 1 5.79307847
-13.88202267 0 1.07909250
Non-local component:
Coeff. r^n Exp. Proj.
57.56076138 0 2.04356327 |0><0|
43.88817098 0 1.70062095 |1><1|
17.82275877 0 1.00414410 |2><2|');
INSERT INTO "data_tab" VALUES(1,'Te','Element Symbol: Te
Number of replaced protons: 46
Number of projectors: 3
Pseudopotential data:
Local component:
Coeff. r^n Exp.
6.00000000 -1 1.28872858
7.73237146 1 5.81046154
-13.65642757 0 1.55436985
Non-local component:
Coeff. r^n Exp. Proj.
57.52907325 0 2.39157624 |0><0|
43.70165092 0 1.96781367 |1><1|
18.64325026 0 1.13849722 |2><2|');
INSERT INTO "data_tab" VALUES(1,'I','Element Symbol: I
Number of replaced protons: 46
Number of projectors: 3
Pseudopotential data:
Local component:
Coeff. r^n Exp.
7.00000000 -1 1.01780923
7.12466460 1 3.60136147
-29.18419372 0 1.68345378
Non-local component:
Coeff. r^n Exp. Proj.
108.68417388 0 2.80278521 |0><0|
99.35380694 0 2.51494051 |1><1|
41.32653157 0 1.56672279 |2><2|');
INSERT INTO "data_tab" VALUES(1,'Xe','Element Symbol: Xe
Number of replaced protons: 46
Number of projectors: 3
Pseudopotential data:
Local component:
Coeff. r^n Exp.
8.00000000 -1 1.22029027
9.76232213 1 5.14625292
-32.16318995 0 2.10563577
Non-local component:
Coeff. r^n Exp. Proj.
110.93633943 0 3.20320603 |0><0|
99.49007680 0 2.86062806 |1><1|
41.81892440 0 1.74523568 |2><2|');
INSERT INTO "data_tab" VALUES(1,'Cs','Element Symbol: Cs
Number of replaced protons: 54
Number of projectors: 3
Pseudopotential data:
Local component:
Coeff. r^n Exp.
1.00000000 -1 4.56591654
4.56591654 1 3.44071226
-10.05901330 0 0.53597632
Non-local component:
Coeff. r^n Exp. Proj.
80.60678398 0 0.75497262 |0><0|
38.41951903 0 0.45697820 |1><1|
34.36421109 0 1.21638889 |2><2|');
INSERT INTO "data_tab" VALUES(1,'Ba','Element Symbol: Ba
Number of replaced protons: 54
Number of projectors: 3
Pseudopotential data:
Local component:
Coeff. r^n Exp.
2.00000000 -1 4.56523866
9.13047731 1 3.44590138
-11.09995006 0 0.73875795
Non-local component:
Coeff. r^n Exp. Proj.
84.60641087 0 0.87685449 |0><0|
42.41929187 0 0.55569714 |1><1|
35.35527943 0 1.68654278 |2><2|');
INSERT INTO "data_tab" VALUES(1,'Tl','Element Symbol: Tl
Number of replaced protons: 78
Number of projectors: 4
Pseudopotential data:
Local component:
Coeff. r^n Exp.
3.00000000 -1 1.34540299
4.03620897 1 1.80622564
-21.68751419 0 0.88272932
Non-local component:
Coeff. r^n Exp. Proj.
91.69120822 0 1.55008480 |0><0|
85.52036047 0 1.34656124 |1><1|
62.00124014 0 0.92193030 |2><2|
45.59483689 0 0.95782546 |3><3|');
INSERT INTO "data_tab" VALUES(1,'Pb','Element Symbol: Pb
Number of replaced protons: 78
Number of projectors: 4
Pseudopotential data:
Local component:
Coeff. r^n Exp.
4.00000000 -1 1.33905502
5.35622008 1 3.57680327
-25.11165802 0 1.08584447
Non-local component:
Coeff. r^n Exp. Proj.
121.69447681 0 1.89957262 |0><0|
114.36466627 0 1.64009233 |1><1|
49.32959048 0 0.93051806 |2><2|
45.59434323 0 1.07638351 |3><3|');
INSERT INTO "data_tab" VALUES(1,'Bi','Element Symbol: Bi
Number of replaced protons: 78
Number of projectors: 4
Pseudopotential data:
Local component:
Coeff. r^n Exp.
5.00000000 -1 1.32337887
6.61689433 1 3.57500194
-25.11872438 0 1.26988106
Non-local component:
Coeff. r^n Exp. Proj.
121.69346942 0 2.17897203 |0><0|
114.36404033 0 1.85248885 |1><1|
59.32816833 0 1.10815262 |2><2|
55.59430794 0 1.13749297 |3><3|');
INSERT INTO "data_tab" VALUES(1,'Po','Element Symbol: Po
Number of replaced protons: 78
Number of projectors: 4
Pseudopotential data:
Local component:
Coeff. r^n Exp.
6.00000000 -1 1.12915012
6.77490072 1 3.57645639
-27.15687722 0 1.43566151
Non-local component:
Coeff. r^n Exp. Proj.
123.68767392 0 2.45166968 |0><0|
116.36047985 0 2.06261668 |1><1|
81.32822758 0 1.28212112 |2><2|
80.59441478 0 1.32883356 |3><3|');
INSERT INTO "data_tab" VALUES(1,'At','Element Symbol: At
Number of replaced protons: 78
Number of projectors: 4
Pseudopotential data:
Local component:
Coeff. r^n Exp.
7.00000000 -1 1.03089969
7.21629781 1 3.69262441
-29.19452905 0 1.45693225
Non-local component:
Coeff. r^n Exp. Proj.
128.68209352 0 2.56609159 |0><0|
119.35613288 0 2.15280178 |1><1|
80.33152157 0 1.37630746 |2><2|
80.58962589 0 1.47835294 |3><3|');
INSERT INTO "data_tab" VALUES(1,'Rn','Element Symbol: Rn
Number of replaced protons: 78
Number of projectors: 4
Pseudopotential data:
Local component:
Coeff. r^n Exp.
8.00000000 -1 1.09138091
8.73104728 1 3.03187023
-29.28994938 0 1.65026568
Non-local component:
Coeff. r^n Exp. Proj.
128.63606138 0 2.92260183 |0><0|
119.39674828 0 2.42144059 |1><1|
80.33096401 0 1.49781359 |2><2|
80.58961959 0 1.47976575 |3><3|');
INSERT INTO "data_tab" VALUES(1,'Rn','Element Symbol: Rn
Number of replaced protons: 78
Number of projectors: 4
Pseudopotential data:
Local component:
Coeff. r^n Exp.
8.00000000 -1 1.09138091
8.73104728 1 3.03187023
-29.28994938 0 1.65026568
Non-local component:
Coeff. r^n Exp. Proj.
128.63606138 0 2.92260183 |0><0|
119.39674828 0 2.42144059 |1><1|
80.33096401 0 1.49781359 |2><2|
80.58961959 0 1.47976575 |3><3|');
CREATE TABLE format_tab(format TEXT);
INSERT INTO "format_tab" VALUES('BFD-Pseudo');
DELETE FROM sqlite_sequence;
INSERT INTO "sqlite_sequence" VALUES('basis_tab',5);
CREATE VIEW output_tab AS
SELECT basis_id,
name,
description,
elt,
data
FROM basis_tab
NATURAL JOIN data_tab;
COMMIT;

717154
data/GAMESS-US.dump Normal file
View File

File diff suppressed because it is too large Load Diff

0
install/Downloads/.gitignore → install/Downloads/.empty
View File

13
install/scripts/install_bats.sh Executable file
View File

@ -0,0 +1,13 @@
#!/bin/bash -x
TARGET=bats
function _install()
{
cp -R ${BUILD} . || exit 1
cd ../bin
ln -s ../install/${TARGET}/libexec/bats . || return 1
cd -
}
source scripts/build.sh

53
install/scripts/install_ocaml.sh
View File

@ -5,16 +5,56 @@ QP_ROOT=$PWD
cd -
# Normal installation
PACKAGES="core cryptokit ocamlfind sexplib"
PACKAGES="core cryptokit ocamlfind sexplib ZMQ"
declare -i i
i=$(gcc -dumpversion | cut -d '.' -f 2)
if [[ i -lt 6 ]]
# Needed for ZeroMQ
export C_INCLUDE_PATH="${QP_ROOT}"/lib:"${C_INCLUDE_PATH}"
export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"
export LD_LIBRARY_PATH="${QP_ROOT}"/lib:"${LD_LIBRARY_PATH}"
# return 0 if program version is equal or greater than check version
check_version () {
if [[ $1 == $2 ]]
then
return 0
fi
local IFS=.
local i ver1=($1) ver2=($2)
# fill empty fields in ver1 with zeros
for ((i=${#ver1[@]}; i<${#ver2[@]}; i++))
do
ver1[i]=0
done
for ((i=0; i<${#ver1[@]}; i++))
do
if [[ -z ${ver2[i]} ]]
then
# fill empty fields in ver2 with zeros
ver2[i]=0
fi
if ((10#${ver1[i]} > 10#${ver2[i]}))
then
return 1
fi
if ((10#${ver1[i]} < 10#${ver2[i]}))
then
return 2
fi
done
return 0
}
i=$(gcc -dumpversion)
check_version 4.6 $i
if [[ $? == 1 ]]
then
echo "GCC version $(gcc -dumpversion) too old. GCC >= 4.6 required."
exit 1
fi
if [[ -d ${HOME}/.opam ]]
then
source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true
@ -36,7 +76,4 @@ source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true
NCPUs=$(cat /proc/cpuinfo | grep -i MHz | wc -l)
${QP_ROOT}/bin/opam install -j ${NCPUs} ${PACKAGES} -y -q || exit 1
rm -f ../_build/ocaml.log
exit 0
rm -f ../_build/ocaml.log

11
install/scripts/install_zeromq.sh
View File

@ -14,12 +14,15 @@ function _install()
cd "${BUILD}"
./configure --without-libsodium || exit 1
make -j 8 || exit 1
rm -f -- "${QP_ROOT}"/lib/libzmq.a "${QP_ROOT}"/lib/libzmq.so "${QP_ROOT}"/lib/libzmq.so.5
cp .libs/libzmq.a "${QP_ROOT}"/lib
cp .libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.5
rm -f -- "${QP_ROOT}"/lib/libzmq.a "${QP_ROOT}"/lib/libzmq.so "${QP_ROOT}"/lib/libzmq.so.?
# cp .libs/libzmq.a "${QP_ROOT}"/lib
# cp .libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.5
cp src/.libs/libzmq.a "${QP_ROOT}"/lib
cp src/.libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.4
cp include/{zmq.h,zmq_utils.h} "${QP_ROOT}"/lib
cd "${QP_ROOT}"/lib
ln -s libzmq.so.5 libzmq.so
# ln -s libzmq.so.5 libzmq.so
ln -s libzmq.so.4 libzmq.so
cd ${ORIG}
return 0
}

9
ocaml/.gitignore vendored
View File

@ -1,6 +1,7 @@
_build
ezfio.ml
.gitignore
Git.ml
Input_auto_generated.ml
Input_determinants.ml
Input_hartree_fock.ml
@ -16,6 +17,8 @@ qp_edit
qp_edit.ml
qp_edit.native
qp_print
qp_print_basis
qp_print_basis.native
qp_print.native
qp_run
qp_run.native
@ -39,9 +42,15 @@ test_excitation
test_excitation.byte
test_gto
test_gto.byte
test_message
test_message.byte
test_mo_label
test_mo_label.byte
test_molecule
test_molecule.byte
test_point3d
test_point3d.byte
test_queuing_system
test_queuing_system.byte
test_task_server
test_task_server.byte

48
ocaml/Address.ml Normal file
View File

@ -0,0 +1,48 @@
open Core.Std
module Tcp : sig
type t
val of_string : string -> t
val to_string : t -> string
end = struct
type t = string
let of_string x =
assert (String.is_prefix ~prefix:"tcp://" x);
x
let to_string x = x
end
module Ipc : sig
type t
val of_string : string -> t
val to_string : t -> string
end = struct
type t = string
let of_string x =
assert (String.is_prefix ~prefix:"ipc://" x);
x
let to_string x = x
end
module Inproc : sig
type t
val of_string : string -> t
val to_string : t -> string
end = struct
type t = string
let of_string x =
assert (String.is_prefix ~prefix:"inproc://" x);
x
let to_string x = x
end
type t =
| Tcp of Tcp.t
| Ipc of Ipc.t
| Inproc of Inproc.t
let to_string = function
| Tcp x -> Tcp.to_string x
| Ipc x -> Ipc.to_string x
| Inproc x -> Inproc.to_string x

20
ocaml/Basis.ml
View File

@ -1,7 +1,7 @@
open Core.Std;;
open Qptypes;;
open Core.Std
open Qptypes
type t = (Gto.t * Nucl_number.t) list with sexp;;
type t = (Gto.t * Nucl_number.t) list with sexp
(** Read all the basis functions of an element *)
let read in_channel at_number =
@ -12,7 +12,7 @@ let read in_channel at_number =
with
| Gto.End_Of_Basis -> List.rev result
in read []
;;
(** Find an element in the basis set file *)
let find in_channel element =
@ -27,13 +27,13 @@ let find in_channel element =
| Element.ElementError _ -> ()
done ;
!element_read
;;
(** Read an element from the file *)
let read_element in_channel at_number element =
ignore (find in_channel element) ;
read in_channel at_number ;
;;
read in_channel at_number
let to_string b =
let new_nucleus n =
@ -55,9 +55,9 @@ let to_string b =
in
do_work [new_nucleus 1] 1 b
|> String.concat ~sep:"\n"
;;
include To_md5;;
include To_md5
let to_md5 = to_md5 sexp_of_t
;;

33
ocaml/Id.ml Normal file
View File

@ -0,0 +1,33 @@
open Core.Std
module Id : sig
type t
val of_int : int -> t
val to_int : t -> int
val of_string : string -> t
val to_string : t -> string
val increment : t -> t
val decrement : t -> t
end
= struct
type t = int
let of_int x =
assert (x>0); x
let to_int x = x
let of_string x =
Int.of_string x
|> of_int
let to_string x =
Int.to_string x
let increment x = x + 1
let decrement x = x - 1
end
module Task = struct
include Id
end
module Client = struct
include Id
end

8
ocaml/Makefile
View File

@ -24,7 +24,7 @@ ALL_EXE=$(patsubst %.ml,%.native,$(wildcard qp_*.ml)) qp_edit.native
default: $(ALL_TESTS) $(ALL_EXE) .gitignore
.gitignore: $(MLFILES)
@for i in .gitignore ezfio.ml Qptypes.ml qptypes_generator.byte _build $(ALL_EXE) $(ALL_TESTS) \
@for i in .gitignore ezfio.ml Qptypes.ml Git.ml qptypes_generator.byte _build $(ALL_EXE) $(ALL_TESTS) \
$(patsubst %.ml,%,$(wildcard test_*.ml)) $(patsubst %.ml,%,$(wildcard qp_*.ml)) \
$(shell grep Input Input_auto_generated.ml | awk '{print $$2 ".ml"}') \
qp_edit.ml qp_edit qp_edit.native Input_auto_generated.ml;\
@ -34,6 +34,7 @@ default: $(ALL_TESTS) $(ALL_EXE) .gitignore
executables: $(QP_ROOT)/data/executables
$(QP_ROOT)/data/executables: remake_executables
$(QP_ROOT)/scripts/module/create_executables_list.sh
@ -68,8 +69,9 @@ ezfio.ml: ${QP_ROOT}/install/EZFIO/Ocaml/ezfio.ml
qptypes_generator.byte: qptypes_generator.ml
$(OCAMLBUILD) qptypes_generator.byte -use-ocamlfind
Qptypes.ml: qptypes_generator.byte
Git.ml Qptypes.ml: qptypes_generator.byte
./qptypes_generator.byte > Qptypes.ml
./create_git_sha1.sh
${QP_ROOT}/install/EZFIO/Ocaml/ezfio.ml:
$(NINJA) -C ${QP_ROOT}/install/EZFIO
@ -78,5 +80,5 @@ Input_auto_generated.ml qp_edit.ml:
ei_handler.py ocaml_global
clean:
rm -rf _build Qptypes.ml Input_auto_generated.ml $(ALL_EXE) $(ALL_TESTS)
rm -rf _build Qptypes.ml Git.ml Input_auto_generated.ml $(ALL_EXE) $(ALL_TESTS)

323
ocaml/Message.ml Normal file
View File

@ -0,0 +1,323 @@
open Core.Std
(** New job : Request to create a new multi-tasked job *)
module State : sig
type t
val of_string : string -> t
val to_string : t -> string
end = struct
type t = string
let of_string x = x
let to_string x = x
end
module Newjob_msg : sig
type t =
{ state: State.t;
address_tcp: Address.Tcp.t ;
address_inproc: Address.Inproc.t;
}
val create : address_tcp:string -> address_inproc:string -> state:string -> t
val to_string : t -> string
end = struct
type t =
{ state: State.t;
address_tcp: Address.Tcp.t ;
address_inproc: Address.Inproc.t;
}
let create ~address_tcp ~address_inproc ~state =
{ state = State.of_string state;
address_tcp = Address.Tcp.of_string address_tcp ;
address_inproc = Address.Inproc.of_string address_inproc ;
}
let to_string t =
Printf.sprintf "newjob %s %s %s"
( State.to_string t.state )
( Address.Tcp.to_string t.address_tcp )
( Address.Inproc.to_string t.address_inproc )
end
(** Connect : connect a new client to the task server *)
module Connect_msg : sig
type t = Tcp | Inproc | Ipc
val create : typ:string -> t
val to_string : t -> string
end = struct
type t = Tcp | Inproc | Ipc
let create ~typ =
match typ with
| "tcp" -> Tcp
| "inproc" -> Inproc
| "ipc" -> Ipc
| _ -> assert false
let to_string = function
| Tcp -> "connect tcp"
| Inproc -> "connect inproc"
| Ipc -> "connect ipc"
end
(** ConnectReply : Reply to the connect messsage *)
module ConnectReply_msg : sig
type t =
{ client_id: Id.Client.t ;
state: State.t ;
push_address: Address.t;
}
val create : state:State.t -> client_id:Id.Client.t -> push_address:Address.t -> t
val to_string : t -> string
end = struct
type t =
{ client_id: Id.Client.t ;
state: State.t ;
push_address: Address.t;
}
let create ~state ~client_id ~push_address =
{ client_id ; state ; push_address }
let to_string x =
Printf.sprintf "connect_reply %s %d %s"
(State.to_string x.state)
(Id.Client.to_int x.client_id)
(Address.to_string x.push_address)
end
(** Disconnect : disconnect a client from the task server *)
module Disconnect_msg : sig
type t =
{ client_id: Id.Client.t ;
state: State.t ;
}
val create : state:string -> client_id:string -> t
val to_string : t -> string
end = struct
type t =
{ client_id: Id.Client.t ;
state: State.t ;
}
let create ~state ~client_id =
{ client_id = Id.Client.of_string client_id ; state = State.of_string state }
let to_string x =
Printf.sprintf "disconnect %s %d"
(State.to_string x.state)
(Id.Client.to_int x.client_id)
end
module DisconnectReply_msg : sig
type t =
{ finished: bool ;
state: State.t ;
}
val create : state:State.t -> finished:bool -> t
val to_string : t -> string
end = struct
type t =
{ finished: bool;
state: State.t ;
}
let create ~state ~finished =
{ state ; finished }
let to_string x =
Printf.sprintf "disconnect_reply %s %d"
(State.to_string x.state)
(if x.finished then 1 else 0)
end
(** AddTask : Add a new task to the queue *)
module AddTask_msg : sig
type t =
{ state: State.t;
task: string;
}
val create : state:string -> task:string -> t
val to_string : t -> string
end = struct
type t =
{ state: State.t;
task: string;
}
let create ~state ~task = { state = State.of_string state ; task }
let to_string x =
Printf.sprintf "add_task %s %s" (State.to_string x.state) x.task
end
(** AddTaskReply : Reply to the AddTask message *)
module AddTaskReply_msg : sig
type t
val create : task_id:Id.Task.t -> t
val to_string : t -> string
end = struct
type t = Id.Task.t
let create ~task_id = task_id
let to_string x =
Printf.sprintf "add_task_reply %d" (Id.Task.to_int x)
end
(** GetTask : get a new task to do *)
module GetTask_msg : sig
type t =
{ client_id: Id.Client.t ;
state: State.t ;
}
val create : state:string -> client_id:string -> t
val to_string : t -> string
end = struct
type t =
{ client_id: Id.Client.t ;
state: State.t ;
}
let create ~state ~client_id =
{ client_id = Id.Client.of_string client_id ; state = State.of_string state }
let to_string x =
Printf.sprintf "get_task %s %d"
(State.to_string x.state)
(Id.Client.to_int x.client_id)
end
(** GetTaskReply : Reply to the GetTask message *)
module GetTaskReply_msg : sig
type t
val create : task_id:Id.Task.t -> task:string -> t
val to_string : t -> string
end = struct
type t =
{ task_id: Id.Task.t ;
task : string ;
}
let create ~task_id ~task = { task_id ; task }
let to_string x =
Printf.sprintf "get_task_reply %d %s" (Id.Task.to_int x.task_id) x.task
end
(** TaskDone : Inform the server that a task is finished *)
module TaskDone_msg : sig
type t =
{ client_id: Id.Client.t ;
state: State.t ;
task_id: Id.Task.t;
}
val create : state:string -> client_id:string -> task_id:string -> t
val to_string : t -> string
end = struct
type t =
{ client_id: Id.Client.t ;
state: State.t ;
task_id: Id.Task.t;
}
let create ~state ~client_id ~task_id =
{ client_id = Id.Client.of_string client_id ;
state = State.of_string state ;
task_id = Id.Task.of_string task_id }
let to_string x =
Printf.sprintf "task_done %s %d %d"
(State.to_string x.state)
(Id.Client.to_int x.client_id)
(Id.Task.to_int x.task_id)
end
(** Terminate *)
module Terminate_msg : sig
type t
val create : unit -> t
val to_string : t -> string
end = struct
type t = Terminate
let create () = Terminate
let to_string x = "terminate"
end
(** OK *)
module Ok_msg : sig
type t
val create : unit -> t
val to_string : t -> string
end = struct
type t = Ok
let create () = Ok
let to_string x = "ok"
end
(** Error *)
module Error_msg : sig
type t
val create : string -> t
val to_string : t -> string
end = struct
type t = string
let create x = x
let to_string x =
String.concat ~sep:" " [ "error" ; x ]
end
(** Message *)
type t =
| Newjob of Newjob_msg.t
| Connect of Connect_msg.t
| ConnectReply of ConnectReply_msg.t
| Disconnect of Disconnect_msg.t
| DisconnectReply of DisconnectReply_msg.t
| GetTask of GetTask_msg.t
| GetTaskReply of GetTaskReply_msg.t
| AddTask of AddTask_msg.t
| AddTaskReply of AddTaskReply_msg.t
| TaskDone of TaskDone_msg.t
| Terminate of Terminate_msg.t
| Ok of Ok_msg.t
| Error of Error_msg.t
let of_string s =
let l =
String.split ~on:' ' s
|> List.filter ~f:(fun x -> (String.strip x) <> "")
|> List.map ~f:String.lowercase
in
match l with
| "add_task" :: state :: task ->
AddTask (AddTask_msg.create ~state ~task:(String.concat ~sep:" " task) )
| "get_task" :: state :: client_id :: [] ->
GetTask (GetTask_msg.create ~state ~client_id)
| "task_done" :: state :: client_id :: task_id :: [] ->
TaskDone (TaskDone_msg.create ~state ~client_id ~task_id)
| "disconnect" :: state :: client_id :: [] ->
Disconnect (Disconnect_msg.create ~state ~client_id)
| "connect" :: t :: [] ->
Connect (Connect_msg.create t)
| "new_job" :: state :: push_address_tcp :: push_address_inproc :: [] ->
Newjob (Newjob_msg.create push_address_tcp push_address_inproc state)
| "terminate" :: [] ->
Terminate (Terminate_msg.create () )
| "ok" :: [] ->
Ok (Ok_msg.create ())
| "error" :: rest ->
Error (Error_msg.create (String.concat ~sep:" " rest))
| _ -> failwith "Message not understood"
let to_string = function
| Newjob x -> Newjob_msg.to_string x
| Connect x -> Connect_msg.to_string x
| ConnectReply x -> ConnectReply_msg.to_string x
| Disconnect x -> Disconnect_msg.to_string x
| DisconnectReply x -> DisconnectReply_msg.to_string x
| GetTask x -> GetTask_msg.to_string x
| GetTaskReply x -> GetTaskReply_msg.to_string x
| AddTask x -> AddTask_msg.to_string x
| AddTaskReply x -> AddTaskReply_msg.to_string x
| TaskDone x -> TaskDone_msg.to_string x
| Terminate x -> Terminate_msg.to_string x
| Ok x -> Ok_msg.to_string x
| Error x -> Error_msg.to_string x

1
ocaml/Qpackage.ml
View File

@ -55,7 +55,6 @@ let executables = lazy (
In_channel.input_lines in_channel
|> List.map ~f:(fun x ->
let e = String.split ~on:' ' x
|> List.map ~f:String.strip
|> List.filter ~f:(fun x -> x <> "")
in
match e with

118
ocaml/Queuing_system.ml Normal file
View File

@ -0,0 +1,118 @@
open Core.Std
type t =
{ queued : Id.Task.t list ;
running : (Id.Task.t, Id.Client.t) Map.Poly.t ;
tasks : (Id.Task.t, string) Map.Poly.t;
clients : Id.Client.t Set.Poly.t;
next_client_id : Id.Client.t;
next_task_id : Id.Task.t;
}
let create () =
{ queued = [] ;
running = Map.Poly.empty ;
tasks = Map.Poly.empty;
clients = Set.Poly.empty;
next_client_id = Id.Client.of_int 1;
next_task_id = Id.Task.of_int 1;
}
let add_task ~task q =
let task_id =
q.next_task_id
in
{ q with
queued = task_id :: q.queued ;
tasks = Map.add q.tasks ~key:task_id ~data:task ;
next_task_id = Id.Task.increment task_id ;
}, task_id
let add_client q =
let client_id =
q.next_client_id
in
{ q with
clients = Set.add q.clients client_id;
next_client_id = Id.Client.increment client_id;
}, client_id
let pop_task ~client_id q =
let { queued ; running ; _ } =
q
in
assert (Set.mem q.clients client_id);
match queued with
| task_id :: new_queue ->
let new_q =
{ q with
queued = new_queue ;
running = Map.add running ~key:task_id ~data:client_id ;
}
in new_q, Some task_id, (Map.find q.tasks task_id)
| [] -> q, None, None
let del_client ~client_id q =
assert (Set.mem q.clients client_id);
{ q with
clients = Set.remove q.clients client_id }
let end_task ~task_id ~client_id q =
let { running ; tasks ; _ } =
q
in
assert (Set.mem q.clients client_id);
let () =
match Map.Poly.find running task_id with
| None -> failwith "Task already finished"
| Some client_id_check -> assert (client_id_check = client_id)
in
{ q with
running = Map.remove running task_id ;
tasks = Map.remove tasks task_id ;
}
let number_of_queued q =
List.length q.queued
let number_of_running q =
Map.length q.running
let to_string { queued ; running ; tasks ; _ } =
let q =
List.map ~f:Id.Task.to_string queued
|> String.concat ~sep:" ; "
and r =
Map.Poly.to_alist running
|> List.map ~f:(fun (t,c) -> "("^(Id.Task.to_string t)^", "
^(Id.Client.to_string c)^")")
|> String.concat ~sep:" ; "
and t =
Map.Poly.to_alist tasks
|> List.map ~f:(fun (t,c) -> "("^(Id.Task.to_string t)^", \""
^c^"\")")
|> String.concat ~sep:" ; "
in
Printf.sprintf "{
queued : { %s }
running : { %s }
tasks : [ %s
]
}" q r t

337
ocaml/TaskServer.ml Normal file
View File

@ -0,0 +1,337 @@
open Core.Std
open Qptypes
(**
The tasks server listens on a REQ socket and accepts the following commands:
* "new_job %s %s %s" state push_address_tcp push_address_inproc -> "OK"
-> "OK"
* "connect %s" ["tcp"|"inproc"]
-> "%d %s %s" id state push_address
* "disconnect %d" id
-> "OK"
* "get_task %d %s" id state
-> "%d %s" task_id task
* "task_done %d task_id %s" id state
-> "%d %s" task_id task
*)
let bind_socket ~socket_type ~socket ~address =
try
ZMQ.Socket.bind socket address
with
| Unix.Unix_error (_, message, f) ->
failwith @@ Printf.sprintf
"\n%s\nUnable to bind the %s socket :\n %s\n%s"
f socket_type address message
| other_exception -> raise other_exception
(** Name of the host on which the server runs *)
let hostname = lazy (
try
Unix.gethostname ()
with
| _ -> "localhost"
)
(** IP address *)
let ip_address = lazy (
match Sys.getenv "QP_NIC" with
| None ->
begin
try
Lazy.force hostname
|> Unix.Inet_addr.of_string_or_getbyname
|> Unix.Inet_addr.to_string
with
| Unix.Unix_error _ ->
failwith "Unable to find IP address from host name."
end
| Some interface ->
begin
try
ok_exn Linux_ext.get_ipv4_address_for_interface interface
with
| Unix.Unix_error _ ->
Lazy.force hostname
|> Unix.Inet_addr.of_string_or_getbyname
|> Unix.Inet_addr.to_string
end
)
let stop ~port =
let zmq_context =
ZMQ.Context.create ()
in
let req_socket =
ZMQ.Socket.create zmq_context ZMQ.Socket.req
and address =
Printf.sprintf "tcp://%s:%d" (Lazy.force ip_address) port
in
ZMQ.Socket.connect req_socket address;
Message.Terminate (Message.Terminate_msg.create ())
|> Message.to_string
|> ZMQ.Socket.send ~block:false req_socket ;
let msg =
ZMQ.Socket.recv req_socket
|> Message.of_string
in
let () =
match msg with
| Message.Ok _ -> ()
| _ -> failwith "Problem in termination"
in
ZMQ.Socket.set_linger_period req_socket 1000;
ZMQ.Socket.close req_socket
(** Run the task server *)
let run ~port =
let zmq_context =
ZMQ.Context.create ()
in
let rep_socket =
ZMQ.Socket.create zmq_context ZMQ.Socket.rep
and address =
Printf.sprintf "tcp://%s:%d" (Lazy.force ip_address) port
in
bind_socket "REP" rep_socket address;
let pollitem =
ZMQ.Poll.mask_of
[| (rep_socket, ZMQ.Poll.In) |]
in
Printf.printf "Task server running : %s\n%!" address;
(** State variables *)
let q = ref
(Queuing_system.create ())
and running =
ref true
and job =
ref None
in
let get_state () =
match !job with
| None -> None
| Some j -> Some j.Message.Newjob_msg.state
in
let get_tcp_address () =
match !job with
| Some j -> Address.Tcp j.Message.Newjob_msg.address_tcp
| None -> assert false
in
let get_inproc_address () =
match !job with
| Some j -> Address.Inproc j.Message.Newjob_msg.address_inproc
| None -> assert false
in
let ok =
Message.Ok (Message.Ok_msg.create ())
in
while ( !running )
do
let state =
get_state ()
and polling =
ZMQ.Poll.poll ~timeout:1000 pollitem
in
let terminate () =
running := false;
Message.to_string ok
|> ZMQ.Socket.send ~block:false rep_socket
and newjob x =
q := Queuing_system.create ();
job := Some x;
Message.to_string ok
|> ZMQ.Socket.send ~block:false rep_socket
and connect state msg =
let push_address =
match msg with
| Message.Connect_msg.Tcp -> get_tcp_address ()
| Message.Connect_msg.Inproc -> get_inproc_address ()
| Message.Connect_msg.Ipc -> assert false
in
let new_q, client_id =
Queuing_system.add_client !q
in
q := new_q;
Message.ConnectReply (Message.ConnectReply_msg.create
~state ~client_id ~push_address)
|> Message.to_string
|> ZMQ.Socket.send ~block:false rep_socket
and disconnect state msg =
let s, c =
msg.Message.Disconnect_msg.state ,
msg.Message.Disconnect_msg.client_id
in
assert (s = state);
let new_q =
Queuing_system.del_client ~client_id:c !q
in
q := new_q;
let finished =
Queuing_system.number_of_queued !q +
Queuing_system.number_of_running !q = 0
in
Message.DisconnectReply (Message.DisconnectReply_msg.create
~state ~finished)
|> Message.to_string
|> ZMQ.Socket.send ~block:false rep_socket
and add_task state msg =
let s, task =
msg.Message.AddTask_msg.state,
msg.Message.AddTask_msg.task
in
assert (s = state);
Message.to_string ok
|> ZMQ.Socket.send ~block:false rep_socket
;
begin
match
String.split ~on:' ' msg.Message.AddTask_msg.task
|> List.filter ~f:(fun x -> x <> "")
with
| "triangle" :: str_l :: [] ->
begin
let l =
Int.of_string str_l
in
for j=1 to l
do
let task =
Printf.sprintf "%d %s" j str_l
in
let new_q, _ =
Queuing_system.add_task ~task !q
in
q := new_q
done
end
| "range" :: str_i :: str_j :: [] ->
begin
let i, j =
Int.of_string str_i,
Int.of_string str_j
in
for k=i to (j+1)
do
let task =
Int.to_string k
in
let new_q, task_id =
Queuing_system.add_task ~task !q
in
q := new_q
done
end
| _ ->
let new_q, task_id =
Queuing_system.add_task ~task !q
in
q := new_q
end
and get_task state msg =
let s, client_id =
msg.Message.GetTask_msg.state,
msg.Message.GetTask_msg.client_id
in
assert (s = state);
let new_q, task_id, task =
Queuing_system.pop_task ~client_id !q
in
q := new_q;
let reply =
match (task, task_id) with
| Some task, Some task_id ->
Message.GetTaskReply (Message.GetTaskReply_msg.create ~task ~task_id)
| _ -> Message.Terminate (Message.Terminate_msg.create ())
in
Message.to_string reply
|> ZMQ.Socket.send ~block:false rep_socket
and task_done state msg =
let s, client_id, task_id =
msg.Message.TaskDone_msg.state,
msg.Message.TaskDone_msg.client_id,
msg.Message.TaskDone_msg.task_id
in
assert (s = state);
let new_q =
Queuing_system.end_task ~task_id ~client_id !q
in
q := new_q;
Message.to_string ok
|> ZMQ.Socket.send ~block:false rep_socket
and error msg =
Message.Error (Message.Error_msg.create msg)
|> Message.to_string
|> ZMQ.Socket.send ~block:false rep_socket
in
if (polling.(0) = Some ZMQ.Poll.In) then
let raw_message =
ZMQ.Socket.recv rep_socket
in
try
let message =
Message.of_string raw_message
in
(*
Printf.printf "%d %d : %s\n%!"
(Queuing_system.number_of_queued !q)
(Queuing_system.number_of_running !q)
(Message.to_string message);
Printf.printf "%s\n%!" (Queuing_system.to_string !q); *)
match (state, message) with
| _ , Message.Terminate _ -> terminate ()
| None , Message.Newjob x -> newjob x
| None , _ -> error "No job is running"
| _ , Message.Newjob _ -> error "A job is already running"
| Some s, Message.Connect x -> connect s x
| Some s, Message.Disconnect x -> disconnect s x
| Some s, Message.AddTask x -> add_task s x
| Some s, Message.GetTask x -> get_task s x
| Some s, Message.TaskDone x -> task_done s x
| _ , _ ->
error ("Invalid message : "^(Message.to_string message))
with
| Failure f -> error (f^" : "^raw_message)
| Assert_failure (f,i,j) -> error (Printf.sprintf "%s:%d:%d : %s" f i j raw_message)
done;
ZMQ.Socket.set_linger_period rep_socket 1000;
ZMQ.Socket.close rep_socket
(*
let () =
Printf.printf "export QP_RUN_ADDRESS=tcp://%s:%d\n%!" (Lazy.force ip_address) (Lazy.force port)
*)

2
ocaml/_tags
View File

@ -1,2 +1,2 @@
true: package(core,sexplib.syntax,cryptokit)
true: package(core,sexplib.syntax,cryptokit,ZMQ)
true: thread

12
ocaml/create_git_sha1.sh Executable file
View File

@ -0,0 +1,12 @@
#!/bin/bash
SHA1=$(git log -1 | head -1 | cut -d ' ' -f 2)
DATE=$(git log -1 | grep Date | cut -d ':' -f 2-)
MESSAGE=$(git log -1 | tail -1)
cat << EOF > Git.ml
open Core.Std
let sha1 = "$SHA1" |> String.strip
let date = "$DATE" |> String.strip
let message = "$MESSAGE" |> String.strip
EOF

6
ocaml/qp_create_ezfio_from_xyz.ml
View File

@ -133,10 +133,6 @@ let run ?o b c d m p xyz_file =
let fetch_channel basis =
let command =
if (p) then
Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename
^ "." ^ basis ^ "\" \"" ^ basis ^"\" pseudo"
else
Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename
^ "." ^ basis ^ "\" \"" ^ basis ^"\""
in
@ -344,7 +340,7 @@ let run ?o b c d m p xyz_file =
(* Doesn't work... *)
if (p) then
begin
Qpackage.root ^ "/scripts/pseudo/put_pseudo_in_ezfio.py " ^ ezfio_file
Qpackage.root ^ "/scripts/pseudo/put_pseudo_in_ezfio.py " ^ ezfio_file ^ " " ^ " BFD-Pseudo"
|> Sys.command_exn
end;

38
ocaml/qp_edit.ml
View File

@ -18,11 +18,11 @@ type keyword =
| Mo_basis
| Nuclei
| Determinants
| Hartree_fock
| Integrals_bielec
| Perturbation
| Properties
| Pseudo
| Integrals_bielec
| Properties
| Hartree_fock
;;
@ -33,11 +33,11 @@ let keyword_to_string = function
| Mo_basis -> "MO basis"
| Nuclei -> "Molecule"
| Determinants -> "Determinants"
| Hartree_fock -> "Hartree_fock"
| Integrals_bielec -> "Integrals_bielec"
| Perturbation -> "Perturbation"
| Properties -> "Properties"
| Pseudo -> "Pseudo"
| Integrals_bielec -> "Integrals_bielec"
| Properties -> "Properties"
| Hartree_fock -> "Hartree_fock"
;;
@ -88,16 +88,16 @@ let get s =
f Determinants_by_hand.(read, to_rst)
| Determinants ->
f Determinants.(read, to_rst)
| Hartree_fock ->
f Hartree_fock.(read, to_rst)
| Integrals_bielec ->
f Integrals_bielec.(read, to_rst)
| Perturbation ->
f Perturbation.(read, to_rst)
| Properties ->
f Properties.(read, to_rst)
| Pseudo ->
f Pseudo.(read, to_rst)
| Integrals_bielec ->
f Integrals_bielec.(read, to_rst)
| Properties ->
f Properties.(read, to_rst)
| Hartree_fock ->
f Hartree_fock.(read, to_rst)
end
with
| Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "")
@ -136,11 +136,11 @@ let set str s =
let open Input in
match s with
| Determinants -> write Determinants.(of_rst, write) s
| Hartree_fock -> write Hartree_fock.(of_rst, write) s
| Integrals_bielec -> write Integrals_bielec.(of_rst, write) s
| Perturbation -> write Perturbation.(of_rst, write) s
| Properties -> write Properties.(of_rst, write) s
| Pseudo -> write Pseudo.(of_rst, write) s
| Integrals_bielec -> write Integrals_bielec.(of_rst, write) s
| Properties -> write Properties.(of_rst, write) s
| Hartree_fock -> write Hartree_fock.(of_rst, write) s
| Electrons -> write Electrons.(of_rst, write) s
| Determinants_by_hand -> write Determinants_by_hand.(of_rst, write) s
| Nuclei -> write Nuclei.(of_rst, write) s
@ -189,11 +189,11 @@ let run check_only ezfio_filename =
Ao_basis;
Electrons ;
Determinants ;
Hartree_fock ;
Integrals_bielec ;
Perturbation ;
Properties ;
Pseudo ;
Integrals_bielec ;
Properties ;
Hartree_fock ;
Mo_basis;
Determinants_by_hand ;
]
@ -212,7 +212,7 @@ let run check_only ezfio_filename =
match check_only with
| true -> ()
| false ->
Printf.sprintf "%s %s ; tput sgr0 2> /dev/null" editor temp_filename
Printf.sprintf "%s %s" editor temp_filename
|> Sys.command_exn
;

4
ocaml/qp_print.ml
View File

@ -41,7 +41,7 @@ let run_i ~action ezfio_filename =
let action = create_i_action action in
if (not (Sys.file_exists_exn ezfio_filename)) then
failwith (ezfio_filename^" does not exists");
failwith (ezfio_filename^" does not exist");
Ezfio.set_file ezfio_filename;
@ -133,7 +133,7 @@ let run_i ~action ezfio_filename =
let run_o ~action ezfio_filename =
if (not (Sys.file_exists_exn ezfio_filename)) then
failwith (ezfio_filename^" does not exists");
failwith (ezfio_filename^" does not exist");
(* Open EZFIO *)
Ezfio.set_file ezfio_filename;

39
ocaml/qp_print_basis.ml Normal file
View File

@ -0,0 +1,39 @@
open Core.Std
open Qptypes
let basis ()=
let ezfio_filename =
Sys.argv.(1)
in
if (not (Sys.file_exists_exn ezfio_filename)) then
failwith "Error reading EZFIO file";
Ezfio.set_file ezfio_filename;
let basis =
match Input.Ao_basis.read () with
| Some basis -> basis
| _ -> failwith "Error reading basis set"
in
Input.Ao_basis.to_rst basis
|> Rst_string.to_string
|> print_endline
;;
let mo ()=
let ezfio_filename =
Sys.argv.(1)
in
if (not (Sys.file_exists_exn ezfio_filename)) then
failwith "Error reading EZFIO file";
Ezfio.set_file ezfio_filename;
let mo_coef =
match Input.Mo_basis.read () with
| Some mo_coef -> mo_coef
| _ -> failwith "Error reading the mo set"
in
Input.Mo_basis.to_rst mo_coef
|> Rst_string.to_string
|> print_endline
;;
basis ();;
mo ();;

33
ocaml/qp_run.ml
View File

@ -17,13 +17,38 @@ let run exe ezfio_file =
if (not (List.exists ~f:(fun (x,_) -> x = exe) executables)) then
failwith ("Executable "^exe^" not found");
Printf.printf "%s\n" (Time.to_string time_start);
Printf.printf "===============\nQuantum Package\n===============\n\n";
Printf.printf "Date : %s\n\n%!" (Time.to_string time_start);
Printf.printf "Git Commit: %s\n" Git.message;
Printf.printf "Git Date : %s\n" Git.date;
Printf.printf "Git SHA1 : %s\n" Git.sha1;
Printf.printf "\n\n%!";
(** Check input *)
match (Sys.command ("qp_edit -c "^ezfio_file)) with
| 0 -> ()
| i -> failwith "Error: Input inconsistent\n";
;
(** Start task server *)
let port_number =
12345
in
let address =
Printf.sprintf "tcp://%s:%d" (Lazy.force TaskServer.ip_address) port_number
in
let task_thread =
let thread =
Thread.create ( fun () ->
TaskServer.run port_number )
in
thread ();
in
Unix.putenv ~key:"QP_RUN_ADDRESS" ~data:address;
(** Run executable *)
let exe =
match (List.find ~f:(fun (x,_) -> x = exe) executables) with
| None -> assert false
@ -34,6 +59,9 @@ let run exe ezfio_file =
| i -> Printf.printf "Program exited with code %d.\n%!" i;
;
TaskServer.stop ~port:port_number;
Thread.join task_thread;
let duration = Time.diff (Time.now()) time_start
|> Core.Span.to_string in
Printf.printf "Wall time : %s\n\n" duration;
@ -60,6 +88,7 @@ Executes a Quantum Package binary file among these:\n\n"
(fun exe ezfio_file () ->
run exe ezfio_file
)
|> Command.run
|> Command.run ~version: Git.sha1 ~build_info: Git.message
;;

89
ocaml/test_message.ml Normal file
View File

@ -0,0 +1,89 @@
open Core.Std
let () =
Message.of_string "new_job tcp://127.0.0.1 inproc://ao_ints:12345 ao_integrals"
|> Message.to_string
|> print_endline
;
Message.of_string "connect tcp"
|> Message.to_string
|> print_endline
;
Message.of_string "connect inproc"
|> Message.to_string
|> print_endline
;
Message.of_string "disconnect 3 mystate"
|> Message.to_string
|> print_endline
;
Message.of_string "get_task 3 mystate"
|> Message.to_string
|> print_endline
;
Message.of_string "task_done 1 mystate 3"
|> Message.to_string
|> print_endline
;
Message.of_string "add_task mystate 1 2 3 4 5 6"
|> Message.to_string
|> print_endline
;
try
Message.of_string "new_job inproc://ao_ints tcp://127.0.0.1:12345 ao_integrals"
|> Message.to_string
|> print_endline
;
failwith "Should have failed"
with
| Assert_failure _ -> print_endline "OK"
;
try
Message.of_string "new_job tcp://ao_ints inproc://ao_ints"
|> Message.to_string
|> print_endline
;
assert false
with
| Failure _ -> print_endline "OK"
;
try
Message.of_string "disconnect -4 mystate"
|> Message.to_string
|> print_endline
;
assert false
with
| Assert_failure _ -> print_endline "OK"
;
try
Message.of_string "disconnect mystate 3"
|> Message.to_string
|> print_endline
;
assert false
with
| Failure _ -> print_endline "OK"
;
try
Message.of_string "connect tcp tcp://127.0.0.1"
|> Message.to_string
|> print_endline
;
assert false
with
| Failure _ -> print_endline "OK"
;

102
ocaml/test_queuing_system.ml Normal file
View File

@ -0,0 +1,102 @@
open Core.Std
let () =
let nclients =
8
in
let q =
Queuing_system.create ()
in
let tasks =
Array.init 20 ~f:(fun i -> Printf.sprintf "Task %d" i)
|> Array.to_list
in
let (q,_) =
List.fold_left tasks ~init:(q, q.Queuing_system.next_task_id)
~f:(fun (q,_) task -> Queuing_system.add_task ~task q)
in
print_endline @@ Queuing_system.to_string q ;
let rec aux q clients = function
| 0 -> q, clients
| i ->
let new_q, client_id =
Queuing_system.add_client q
in
aux new_q (client_id::clients) (i-1)
in
let q, _ =
aux q [] nclients
in
let rec aux q = function
| 0 -> q
| i ->
begin
let c =
Id.Client.of_int i
in
let new_q, task_id, task =
Queuing_system.pop_task ~client_id:c q
in
begin
match task_id, task with
| Some task_id, Some task ->
Printf.printf "Task Running: %d %s\n" (Id.Task.to_int task_id) task
| _ -> Printf.printf "Done!\n"
end;
aux new_q (i-1)
end
in
let rec aux2 q = function
| 0 -> q
| i ->
begin
let task_id =
(Id.Task.of_int i)
in
try
let client_id =
Map.Poly.find_exn q.Queuing_system.running task_id
in
let new_q =
Queuing_system.end_task ~task_id ~client_id q
in
Printf.printf "Task Done : %d\n" (Id.Task.to_int task_id) ;
aux2 new_q (i-1)
with
| _ -> aux2 q 0
end
in
let q =
aux q nclients
in
print_endline @@ Queuing_system.to_string q ;
let q =
aux2 q nclients
in
print_endline @@ Queuing_system.to_string q ;
Printf.printf "Queued : %d\n Running : %d\n"
(Queuing_system.number_of_queued q)
(Queuing_system.number_of_running q)
;
let q =
aux q nclients
in
print_endline @@ Queuing_system.to_string q ;
let q =
aux2 q nclients
in
print_endline @@ Queuing_system.to_string q ;
(*
List.map ~f:Id.Task.to_int tasks
|> List.iter ~f:(fun x -> Printf.printf "%d\n" x)
*)

5
ocaml/test_task_server.ml Normal file
View File

@ -0,0 +1,5 @@
open Core
let () =
TaskServer.run 12345

46
ocaml/test_task_server.py Executable file
View File

@ -0,0 +1,46 @@
#!/usr/bin/python
import zmq
import sys, os
def main():
context = zmq.Context()
socket = context.socket(zmq.REQ)
socket.connect(os.environ["QP_RUN_ADDRESS"])
def send(msg,expected):
print "Send : ", msg
print " -> ", socket.send(msg)
reply = socket.recv()
print "Reply : ", reply
print ""
assert (reply == expected)
send("new_job ao_integrals tcp://130.120.229.139:12345 inproc://ao_integrals",
"ok")
send("new_job ao_integrals tcp://130.120.229.139:12345 inproc://ao_integrals",
"error A job is already running")
send("connect","error Message not understood : connect")
send("connect tcp","connect_reply ao_integrals 1 tcp://130.120.229.139:12345")
send("connect inproc","connect_reply ao_integrals 2 inproc://ao_integrals")
send("disconnect ao_integrals 3","error Queuing_system.ml:65:2 : disconnect ao_integrals 3")
send("disconnect ao_integrals 2","disconnect_reply ao_integrals 1")
send("connect inproc","connect_reply ao_integrals 3 inproc://ao_integrals")
for i in range(10):
send("add_task ao_integrals %d %d"%(i,i+10), "ok")
for i in range(10):
send("get_task ao_integrals 3", "get_task_reply %d %d %d"%(i+1,i,i+10))
send("task_done ao_integrals 3 %d"%(i+1), "ok")
send("get_task ao_integrals 3", "terminate")
send("terminate","ok")
if __name__ == '__main__':
main()

2
plugins/CAS_SD/cas_s_selected.irp.f
View File

@ -30,7 +30,7 @@ program full_ci
endif
do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
call H_apply_CAS_S_selected(pt2, norm_pert, H_pert_diag, N_st)
call H_apply_CAS_S_selected_no_skip(pt2, norm_pert, H_pert_diag, N_st)
PROVIDE psi_coef
PROVIDE psi_det

1
plugins/CISD/.gitignore vendored
View File

@ -20,6 +20,7 @@ Pseudo
Selectors_full
SingleRefMethod
Utils
ZMQ
cisd
cisd_lapack
ezfio_interface.irp.f

1
plugins/CISD_selected/.gitignore vendored
View File

@ -23,6 +23,7 @@ Pseudo
Selectors_full
SingleRefMethod
Utils
ZMQ
cisd_selection
ezfio_interface.irp.f
irpf90.make

4
plugins/CISD_selected/README.rst
View File

@ -196,6 +196,10 @@ Documentation
.. by the `update_README.py` script.
`cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/cisd_selection.irp.f#L1>`_
Undocumented
h_apply_cisd
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.

2
plugins/CISD_selected/cisd_selection.irp.f → plugins/CISD_selected/cisd_selected.irp.f
View File

@ -31,9 +31,9 @@ program cisd
print *, 'PT2 = ', pt2(i)
print *, 'E = ', CI_energy(i)
print *, 'E_before +PT2 = ', (E_old(i)+pt2(i))
! print *, 'E+PT2_new= ', (E_old(1)+1.d0*pt2(1)+H_pert_diag(1))/(1.d0 +norm_pert(1))
enddo
E_old = CI_energy
call save_wavefunction
if (abort_all) then
exit
endif

1
plugins/FCIdump/.gitignore vendored
View File

@ -16,6 +16,7 @@ Makefile.depend
Nuclei
Pseudo
Utils
ZMQ
ezfio_interface.irp.f
fcidump
irpf90.make

1
plugins/Full_CI/.gitignore vendored
View File

@ -22,6 +22,7 @@ Properties
Pseudo
Selectors_full
Utils
ZMQ
ezfio_interface.irp.f
full_ci
full_ci_no_skip

1
plugins/Hartree_Fock/.gitignore vendored
View File

@ -18,6 +18,7 @@ Nuclei
Pseudo
SCF
Utils
ZMQ
ezfio_interface.irp.f
irpf90.make
irpf90_entities

2
plugins/Hartree_Fock/EZFIO.cfg
View File

@ -2,7 +2,7 @@
type: Threshold
doc: Threshold on the convergence of the Hartree Fock energy
interface: ezfio,provider,ocaml
default: 1.e-10
default: 1.e-12
[n_it_scf_max]
type: Strictly_positive_int

4
plugins/Hartree_Fock/Fock_matrix.irp.f
View File

@ -73,10 +73,6 @@
enddo
endif
! Introduce level shift here
do i = elec_alpha_num+1, mo_tot_num
Fock_matrix_mo(i,i) += level_shift
enddo
do i = 1, mo_tot_num
Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i)

4
plugins/Hartree_Fock/README.rst
View File

@ -52,7 +52,7 @@ Documentation
Diagonal Fock matrix in the MO basis
`diagonal_fock_matrix_mo_sum <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/diagonalize_fock.irp.f#L67>`_
`diagonal_fock_matrix_mo_sum <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/diagonalize_fock.irp.f#L112>`_
diagonal element of the fock matrix calculated as the sum over all the interactions
with all the electrons in the RHF determinant
diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij
@ -114,7 +114,7 @@ Documentation
.br
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L375>`_
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L392>`_
Undocumented

111
plugins/Hartree_Fock/diagonalize_fock.irp.f
View File

@ -11,55 +11,55 @@
double precision, allocatable :: work(:), F(:,:), S(:,:)
if (mo_tot_num == ao_num) then
! Solve H.C = E.S.C in AO basis set
allocate(F(ao_num_align,ao_num), S(ao_num_align,ao_num) )
do j=1,ao_num
do i=1,ao_num
S(i,j) = ao_overlap(i,j)
F(i,j) = Fock_matrix_ao(i,j)
enddo
enddo
n = ao_num
lwork = 1+6*n + 2*n*n
liwork = 3 + 5*n
allocate(work(lwork), iwork(liwork) )
lwork = -1
liwork = -1
call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),&
diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
if (info /= 0) then
print *, irp_here//' failed : ', info
stop 1
endif
lwork = int(work(1))
liwork = iwork(1)
deallocate(work,iwork)
allocate(work(lwork), iwork(liwork) )
call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),&
diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
if (info /= 0) then
print *, irp_here//' failed : ', info
stop 1
endif
do j=1,mo_tot_num
do i=1,ao_num
eigenvectors_Fock_matrix_mo(i,j) = F(i,j)
enddo
enddo
deallocate(work, iwork, F, S)
else
! if (mo_tot_num == ao_num) then
! ! Solve H.C = E.S.C in AO basis set
!
! allocate(F(ao_num_align,ao_num), S(ao_num_align,ao_num) )
! do j=1,ao_num
! do i=1,ao_num
! S(i,j) = ao_overlap(i,j)
! F(i,j) = Fock_matrix_ao(i,j)
! enddo
! enddo
!
! n = ao_num
! lwork = 1+6*n + 2*n*n
! liwork = 3 + 5*n
!
! allocate(work(lwork), iwork(liwork) )
!
! lwork = -1
! liwork = -1
!
! call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),&
! diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
!
! if (info /= 0) then
! print *, irp_here//' failed : ', info
! stop 1
! endif
! lwork = int(work(1))
! liwork = iwork(1)
! deallocate(work,iwork)
! allocate(work(lwork), iwork(liwork) )
!
! call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),&
! diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
!
! if (info /= 0) then
! print *, irp_here//' failed : ', info
! stop 1
! endif
! do j=1,mo_tot_num
! do i=1,ao_num
! eigenvectors_Fock_matrix_mo(i,j) = F(i,j)
! enddo
! enddo
!
! deallocate(work, iwork, F, S)
!
! else
!
! Solve H.C = E.C in MO basis set
allocate( F(mo_tot_num_align,mo_tot_num) )
@ -69,6 +69,16 @@
enddo
enddo
! Insert level shift here
do i = elec_beta_num+1, elec_alpha_num
F(i,i) += 0.5d0*level_shift
enddo
do i = elec_alpha_num+1, mo_tot_num
F(i,i) += level_shift
enddo
n = mo_tot_num
lwork = 1+6*n + 2*n*n
liwork = 3 + 5*n
@ -105,7 +115,8 @@
0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1))
deallocate(work, iwork, F)
endif
! endif
END_PROVIDER

2
plugins/Hartree_Fock/huckel.irp.f
View File

@ -8,8 +8,6 @@ subroutine huckel_guess
double precision :: c
character*(64) :: label
mo_coef = ao_ortho_lowdin_coef
TOUCH mo_coef
label = "Guess"
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral, &
size(mo_mono_elec_integral,1), &

2
plugins/MP2/.gitignore vendored
View File

@ -22,8 +22,10 @@ Pseudo
Selectors_full
SingleRefMethod
Utils
ZMQ
ezfio_interface.irp.f
irpf90.make
irpf90_entities
mp2
mp2_wf
tags

2
plugins/MP2/H_apply.irp.f
View File

@ -8,7 +8,7 @@ s.set_perturbation("Moller_plesset")
print s
s = H_apply("mp2_selection")
s.set_selection_pt2("Moller_plesset")
s.set_selection_pt2("Moller_Plesset")
print s
END_SHELL

29
plugins/MP2/README.rst
View File

@ -83,6 +83,35 @@ h_apply_mp2_monoexc
Assume N_int is already provided.
h_apply_mp2_selection
Calls H_apply on the HF determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
h_apply_mp2_selection_diexc
Undocumented
h_apply_mp2_selection_diexcorg
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
h_apply_mp2_selection_diexcp
Undocumented
h_apply_mp2_selection_monoexc
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
`mp2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MP2/mp2.irp.f#L1>`_
Undocumented
`mp2_wf <http://github.com/LCPQ/quantum_package/tree/master/plugins/MP2/mp2_wf.irp.f#L1>`_
Save the MP2 wave function

3
plugins/MP2/mp2_wf.irp.f
View File

@ -12,8 +12,7 @@ program mp2_wf
allocate (pt2(N_st), norm_pert(N_st), H_pert_diag(N_st))
pt2 = 1.d0
selection_criterion = 1.e-12
selection_criterion_min = 1.e-12
selection_criterion_factor = 0.d0
TOUCH selection_criterion_min selection_criterion selection_criterion_factor
call H_apply_mp2_selection(pt2, norm_pert, H_pert_diag, N_st)
psi_det = psi_det_sorted

30
plugins/MRCC_Utils/mrcc_utils.irp.f
View File

@ -23,25 +23,28 @@
call i_h_psi(psi_non_ref(1,1,i), psi_ref_restart, psi_ref_coef_restart, N_int, N_det_ref,&
size(psi_ref_coef_restart,1), n_states, ihpsi)
call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
! TODO --- Test perturbatif ------
do k=1,N_states
lambda_pert(k,i) = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,size(psi_ref_coef,1), n_states, ihpsi_current)
tmp = psi_non_ref_coef(i,k)/ihpsi_current(k)
i_pert = 1
if((ihpsi(k) * lambda_pert(k,i))/psi_non_ref_coef_restart(i,k) .ge. 0.5d0 &
.and. (ihpsi(k) * lambda_pert(k,i))/psi_non_ref_coef_restart(i,k) > 0.d0 )then ! test on the first order coefficient
i_pert = 0
endif
do j = 1, N_det_ref
call i_H_j(psi_non_ref(1,1,i),psi_ref(1,1,j),N_int,hij)
if(dabs(hij * tmp).ge.0.5d0)then
i_pert_count +=1
i_pert = 0
! Perturbation only if 1st order < 0.5 x second order
if((ihpsi(k) * lambda_pert(k,i)) < 0.5d0 * psi_non_ref_coef_restart(i,k) )then
i_pert = 1
exit
endif
enddo
else
do j = 1, N_det_ref
call i_H_j(psi_non_ref(1,1,i),psi_ref(1,1,j),N_int,hij)
! Perturbation diverges when hij*tmp > 0.5
if(dabs(hij * tmp).ge.0.5d0)then
i_pert_count +=1
i_pert = 1
exit
endif
enddo
endif
if( i_pert == 1)then
pert_determinants(k,i) = i_pert
pert_determinants(k,i) = i_pert
endif
if(pert_determinants(k,i) == 1)then
i_ok +=1
@ -50,6 +53,7 @@
lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k)
endif
enddo
! TODO --- Fin test perturbatif ------
enddo
!if(oscillations)then
! print*,'AVERAGING the lambda_mrcc with those of the previous iterations'

95
plugins/Perturbation/perturbation.template.f
View File

@ -2,6 +2,8 @@ BEGIN_SHELL [ /usr/bin/env python ]
import perturbation
END_SHELL
subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp)
implicit none
BEGIN_DOC
@ -28,10 +30,19 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
integer :: N_minilist_gen
logical :: fullMatch
logical, external :: is_connected_to
integer(bit_kind), allocatable :: microlist(:,:,:), microlist_zero(:,:,:)
integer, allocatable :: idx_microlist(:), N_microlist(:), ptr_microlist(:), idx_microlist_zero(:)
integer :: mobiles(2), smallerlist
integer(bit_kind), allocatable :: microlist_gen(:,:,:)
integer, allocatable :: idx_microlist_gen(:), N_microlist_gen(:), ptr_microlist_gen(:)
allocate( minilist(Nint,2,N_det_selectors), &
minilist_gen(Nint,2,N_det_generators), &
idx_minilist(N_det_selectors) )
idx_minilist(N_det_selectors))
ASSERT (Nint > 0)
@ -40,29 +51,91 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
ASSERT (minval(sum_norm_pert) >= 0.d0)
ASSERT (N_st > 0)
call create_minilist_find_previous(key_mask, psi_det_generators, miniList_gen, i_generator-1, N_minilist_gen, fullMatch, Nint)
if(fullMatch) then
deallocate( minilist, minilist_gen, idx_minilist )
return
end if
call create_minilist(key_mask, psi_selectors, minilist, idx_miniList, N_det_selectors, N_minilist, Nint)
allocate( microlist(Nint,2,N_minilist*4), &
idx_microlist(N_minilist*4), &
ptr_microlist(0:mo_tot_num*2+1), &
N_microlist(0:mo_tot_num*2) )
call create_minilist(key_mask, psi_selectors, miniList, idx_miniList, N_det_selectors, N_minilist, Nint)
allocate( microlist_gen(Nint,2,N_minilist_gen*4), &
idx_microlist_gen(N_minilist_gen*4 ), &
ptr_microlist_gen(0:mo_tot_num*2+1), &
N_microlist_gen(0:mo_tot_num*2) )
if(key_mask(1,1) /= 0) then
call create_microlist(minilist, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
call create_microlist(minilist_gen, N_minilist_gen, key_mask, microlist_gen, idx_microlist_gen, N_microlist_gen,ptr_microlist_gen,Nint)
allocate(microlist_zero(Nint,2,N_minilist))
allocate(idx_microlist_zero(N_minilist))
do i=0,mo_tot_num*2
do k=ptr_microlist(i),ptr_microlist(i+1)-1
idx_microlist(k) = idx_minilist(idx_microlist(k))
end do
end do
if(N_microlist(0) > 0) then
microlist_zero(:,:,1:N_microlist(0)) = microlist(:,:,1:N_microlist(0))
idx_microlist_zero(1:N_microlist(0)) = idx_microlist(1:N_microlist(0))
end if
end if
do i=1,buffer_size
if (is_in_wavefunction(buffer(1,1,i),Nint)) then
cycle
endif
if(key_mask(1,1) /= 0) then
call getMobiles(buffer(:,:,i), key_mask, mobiles, Nint)
if(N_microlist(mobiles(1)) < N_microlist(mobiles(2))) then
smallerlist = mobiles(1)
else
smallerlist = mobiles(2)
end if
if(N_microlist_gen(smallerlist) > 0) then
if(is_connected_to(buffer(1,1,i), microlist_gen(:,:,ptr_microlist_gen(smallerlist):ptr_microlist_gen(smallerlist+1)-1), Nint, N_microlist_gen(smallerlist))) then
cycle
end if
end if
if(N_microlist_gen(0) > 0) then
if(is_connected_to(buffer(1,1,i), microlist_gen(:,:,1:ptr_microlist_gen(1)-1), Nint, N_microlist_gen(0))) then
cycle
end if
end if
if(N_microlist(smallerlist) > 0) then
microlist_zero(:,:,ptr_microlist(1):ptr_microlist(1)+N_microlist(smallerlist)-1) = microlist(:,:,ptr_microlist(smallerlist):ptr_microlist(smallerlist+1)-1)
idx_microlist_zero(ptr_microlist(1):ptr_microlist(1)+N_microlist(smallerlist)-1) = idx_microlist(ptr_microlist(smallerlist):ptr_microlist(smallerlist+1)-1)
! call merdge(microlist(:,:,:,smallerlist), idx_microlist(:,smallerlist), N_microlist(smallerlist), microlist(:,:,:,0), idx_microlist(:,0), N_microlist(0))
end if
call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
c_pert,e_2_pert,H_pert_diag,Nint,N_microlist(smallerlist)+N_microlist(0),n_st,microlist_zero(:,:,:),idx_microlist_zero(:),N_microlist(smallerlist)+N_microlist(0))
else
if(is_connected_to(buffer(1,1,i), miniList_gen, Nint, N_minilist_gen)) then
cycle
end if
if(is_connected_to(buffer(1,1,i), miniList_gen, Nint, N_minilist_gen)) then
cycle
call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist)
end if
call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist)
! call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
! c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist)
do k = 1,N_st
e_2_pert_buffer(k,i) = e_2_pert(k)
@ -74,11 +147,11 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
enddo
deallocate( minilist, minilist_gen, idx_minilist )
deallocate( microlist, idx_microlist, N_microlist,ptr_microlist )
deallocate( microlist_gen, idx_microlist_gen,N_microlist_gen,ptr_microlist_gen )
end
subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp)
implicit none
BEGIN_DOC

15
plugins/Perturbation/pt2_equations.irp.f
View File

@ -123,8 +123,8 @@ subroutine pt2_moller_plesset ($arguments)
call get_excitation(ref_bitmask,det_pert,exc,degree,phase,Nint)
if (degree == 2) then
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
delta_e = Fock_matrix_diag_mo(h1) + Fock_matrix_diag_mo(h2) - &
(Fock_matrix_diag_mo(p1) + Fock_matrix_diag_mo(p2))
delta_e = (Fock_matrix_diag_mo(h1) - Fock_matrix_diag_mo(p1)) + &
(Fock_matrix_diag_mo(h2) - Fock_matrix_diag_mo(p2))
delta_e = 1.d0/delta_e
else if (degree == 1) then
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
@ -134,9 +134,14 @@ subroutine pt2_moller_plesset ($arguments)
delta_e = 0.d0
endif
call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det,psi_selectors_size,n_st,i_H_psi_array)
h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
do i =1,n_st
if (delta_e /= 0.d0) then
call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
h = diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint)
else
i_H_psi_array(:) = 0.d0
h = 0.d0
endif
do i =1,N_st
H_pert_diag(i) = h
c_pert(i) = i_H_psi_array(i) *delta_e
e_2_pert(i) = c_pert(i) * i_H_psi_array(i)

10
plugins/Perturbation/selection.irp.f
View File

@ -20,8 +20,6 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
ASSERT (N_int == N_int)
ASSERT (N_selected >= 0)
call omp_set_lock(H_apply_buffer_lock(1,iproc))
smax = selection_criterion
smin = selection_criterion_min
new_size = H_apply_buffer(iproc)%N_det + n_selected
if (new_size > h_apply_buffer(iproc)%sze) then
@ -41,8 +39,6 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
select_max_out = max(select_max_out,s)
enddo
if (is_selected) then
l = l+1
do j=1,N_int
@ -55,8 +51,6 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
enddo
ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,1,l)) )== elec_alpha_num)
ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,2,l))) == elec_beta_num)
smax = max(s,smax)
smin = min(selection_criterion_min,smin)
endif
enddo
H_apply_buffer(iproc)%N_det = l
@ -65,10 +59,6 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,2,i))) == elec_beta_num)
enddo
call omp_unset_lock(H_apply_buffer_lock(1,iproc))
!$OMP CRITICAL
selection_criterion = max(selection_criterion,smax)
selection_criterion_min = min(selection_criterion_min,smin)
!$OMP END CRITICAL
end
BEGIN_PROVIDER [ double precision, selection_criterion ]

1
plugins/QmcChem/.gitignore vendored
View File

@ -16,6 +16,7 @@ Makefile.depend
Nuclei
Pseudo
Utils
ZMQ
ezfio_interface.irp.f
irpf90.make
irpf90_entities

4
scripts/compilation/qp_create_ninja.py
View File

@ -637,7 +637,7 @@ def ninja_binaries_rule():
# c m d #
# ~#~#~ #
l_cmd = ["cd $module_abs/IRPF90_temp", "ninja $out && touch $out"]
l_cmd = ["cd $module_abs/IRPF90_temp", "ninja $out && for i in $out ; do [ -x $$i ] && touch $$i ; done"]
# ~#~#~#~#~#~ #
# s t r i n g #
@ -911,7 +911,7 @@ if __name__ == "__main__":
if module not in d_binaries:
l_msg = ["{0} is a root module but does not contain a main file.",
"- Create it in {0}",
"- Or delete {0} `qp_install_module.py uninstall {0}`",
"- Or delete {0} `qp_module.py uninstall {0}`",
"- Or install a module that needs {0} with a main "]
print "\n".join(l_msg).format(module.rel)

9
scripts/generate_h_apply.py
View File

@ -99,7 +99,8 @@ class H_apply(object):
deallocate(H_jj,iorder)
"""
s["size_max"] = "2048"
s["size_max"] = "8192"
s["copy_buffer"] = """call copy_H_apply_buffer_to_wf
if (s2_eig) then
call make_s2_eigenfunction
@ -198,7 +199,9 @@ class H_apply(object):
!$ call omp_unset_lock(lck)
deallocate (e_2_pert_buffer, coef_pert_buffer)
"""
self.data["size_max"] = "2048"
self.data["size_max"] = "8192"
self.data["initialization"] = """
PROVIDE psi_selectors_coef psi_selectors E_corr_per_selectors psi_det_sorted_bit
"""
@ -265,7 +268,7 @@ class H_apply(object):
double precision, intent(inout) :: select_max_out"""
self.data["params_post"] += ", select_max(min(i_generator,size(select_max,1)))"
self.data["size_max"] = "2048"
self.data["size_max"] = "8192"
self.data["copy_buffer"] = """
call copy_H_apply_buffer_to_wf
if (s2_eig) then

13
scripts/get_basis.sh
View File

@ -46,15 +46,4 @@ then
exit 1
fi
pseudo="$1"
shift
if [[ -z $pseudo ]]
then
${EMSL_API_ROOT}/EMSL_api.py get_basis_data --treat_l --save --path="${tmpfile}" --basis="${basis}"
else
${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" --db_path="${EMSL_API_ROOT}/db/Pseudo.db"
# echo ${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" --db_path="${EMSL_API_ROOT}/db/Pseudo.db" 1>&2
# echo $PWD/BASIS
fi
${EMSL_API_ROOT}/EMSL_api.py get_basis_data --treat_l --save --path="${tmpfile}" --basis="${basis}"

12
scripts/module/qp_install_module.py → scripts/module/qp_module.py
View File

@ -2,13 +2,11 @@
# -*- coding: utf-8 -*-
"""
Usage:
qp_install_module.py create -n <name> [<children_modules>...]
qp_install_module.py download -n <name> [<path_folder>...]
qp_install_module.py install <name>...
qp_install_module.py list (--installed | --available-local)
qp_install_module.py uninstall <name>...
qp_module.py create -n <name> [<children_modules>...]
qp_module.py download -n <name> [<path_folder>...]
qp_module.py install <name>...
qp_module.py list (--installed | --available-local)
qp_module.py uninstall <name>
Options:
list: List all the modules available
create: Create a new module

46
scripts/pseudo/put_pseudo_in_ezfio.py
View File

@ -4,7 +4,7 @@
Create the pseudo potential for a given atom
Usage:
put_pseudo_in_ezfio.py <ezfio_path>
put_pseudo_in_ezfio.py <ezfio_path> <pseudo_name> [<db_dump_path>]
Help:
atom is the Abreviation of the atom
@ -28,7 +28,7 @@ import re
p = re.compile(ur'\|(\d+)><\d+\|')
def get_pseudo_str(l_atom):
def get_pseudo_str(db_dump_path,pseudo_name,l_atom):
"""
Run EMSL_local for getting the str of the pseudo potential
@ -53,7 +53,6 @@ def get_pseudo_str(l_atom):
EMSL_root = "{0}/install/emsl/".format(qpackage_root)
EMSL_path = "{0}/EMSL_api.py".format(EMSL_root)
db_path = "{0}/db/Pseudo.db".format(EMSL_root)
str_ = ""
@ -63,8 +62,8 @@ def get_pseudo_str(l_atom):
l_cmd_atom = ["--atom", a]
l_cmd_head = [EMSL_path, "get_basis_data",
"--db_path", db_path,
"--basis", "BFD-Pseudo"]
"--db_dump_path", db_dump_path,
"--basis", pseudo_name]
process = Popen(l_cmd_head + l_cmd_atom, stdout=PIPE, stderr=PIPE)
@ -180,19 +179,22 @@ def get_zeff_alpha_beta(str_ele):
#
from elts_num_ele import name_to_elec
from math import ceil, floor
z = name_to_elec[name]
z_eff = z - z_remove
alpha = (z_remove / 2)
beta = (z_remove / 2)
alpha = int(ceil(z_remove / 2.))
beta = int(floor(z_remove / 2.))
# Remove more alpha, than beta
# _
# |_) _ _|_ ._ ._
# | \ (/_ |_ |_| | | |
#
return [z_eff, alpha, beta]
return [z_remove, z_eff, alpha, beta]
def add_zero(array, size, type):
@ -224,6 +226,12 @@ def make_it_square(matrix, dim, type=float):
return matrix
def full_path(path):
path = os.path.expanduser(path)
path = os.path.expandvars(path)
path = os.path.abspath(path)
return path
if __name__ == "__main__":
arguments = docopt(__doc__)
# ___
@ -235,19 +243,22 @@ if __name__ == "__main__":
# E Z F I O #
# ~#~#~#~#~ #
ezfio_path = arguments["<ezfio_path>"]
ezfio_path = os.path.expanduser(ezfio_path)
ezfio_path = os.path.expandvars(ezfio_path)
ezfio_path = os.path.abspath(ezfio_path)
ezfio_path = full_path(arguments["<ezfio_path>"])
ezfio.set_file("{0}".format(ezfio_path))
# ~#~#~#~#~#~#~#~#~#~#~ #
# P s e u d o _ d a t a #
# ~#~#~#~#~#~#~#~#~#~#~ #
if arguments["<db_dump_path>"]:
db_dump_path = full_path(arguments["<db_dump_path>"])
else:
db_dump_path= full_path("{0}/data/BFD-Pseudo.dump".format(qpackage_root))
pseudo_name = arguments["<pseudo_name>"]
l_ele = ezfio.get_nuclei_nucl_label()
str_ = get_pseudo_str(l_ele)
str_ = get_pseudo_str(db_dump_path,pseudo_name,l_ele)
# _
# |_) _. ._ _ _
@ -257,7 +268,7 @@ if __name__ == "__main__":
l_str_ele = [str_ele for str_ele in str_.split("Element Symbol: ")
if str_ele]
for i in "l_zeff v_k n_k dz_k v_kl n_kl dz_kl".split():
for i in "l_zeff l_remove v_k n_k dz_k v_kl n_kl dz_kl".split():
exec("{0} = []".format(i))
alpha_tot = 0
@ -296,11 +307,13 @@ if __name__ == "__main__":
# Z _ e f f , a l p h a / b e t a _ e l e c #
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
zeff, alpha, beta = get_zeff_alpha_beta(str_ele)
zremove, zeff, alpha, beta = get_zeff_alpha_beta(str_ele)
alpha_tot += alpha
beta_tot += beta
l_zeff.append(zeff)
l_remove.append(zremove)
# _
# /\ _| _| _|_ _ _ _ _|_ o _
# /--\ (_| (_| |_ (_) (/_ /_ | | (_)
@ -311,6 +324,7 @@ if __name__ == "__main__":
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
ezfio.nuclei_nucl_charge = l_zeff
ezfio.pseudo_nucl_charge_remove = l_remove
alpha_tot = ezfio.get_electrons_elec_alpha_num() - alpha_tot
beta_tot = ezfio.get_electrons_elec_beta_num() - beta_tot

232
scripts/qp_convert_qmcpack_from_ezfio.py Executable file
View File

@ -0,0 +1,232 @@
#!/usr/bin/python
print "#QP -> QMCPACK"
from ezfio import ezfio
import sys
ezfio_path = sys.argv[1]
ezfio.set_file(ezfio_path)
do_pseudo = ezfio.get_pseudo_do_pseudo()
if do_pseudo:
print "do_pseudo True"
zcore = ezfio.get_pseudo_nucl_charge_remove()
else:
print "do_pseudo False"
n_det =ezfio.get_determinants_n_det()
if n_det == 1:
print "multi_det False"
else:
print "multi_det True"
ao_num = ezfio.get_ao_basis_ao_num()
print "ao_num", ao_num
mo_num = ezfio.get_mo_basis_mo_tot_num()
print "mo_num", mo_num
alpha = ezfio.get_electrons_elec_alpha_num()
beta = ezfio.get_electrons_elec_beta_num()
print "elec_alpha_num", alpha
print "elec_beta_num", beta
print "elec_tot_num", alpha + beta
print "spin_multiplicity", 2*(alpha-beta)+1
l_label = ezfio.get_nuclei_nucl_label()
l_charge = ezfio.get_nuclei_nucl_charge()
l_coord = ezfio.get_nuclei_nucl_coord()
l_coord_str = [" ".join(map(str,i)) for i in l_coord]
print "nucl_num",len(l_label)
print "Atomic coord in Bohr"
for i,t in enumerate(zip(l_label,l_charge,l_coord_str)):
try :
l = (t[0],t[1]+zcore[i],t[1])
except NameError:
l = t
print " ".join(map(str,l))
import subprocess
process = subprocess.Popen(['qp_print_basis', ezfio_path], stdout=subprocess.PIPE)
out, err = process.communicate()
basis_raw, sym_raw, mo_raw = out.split("\n\n\n")
basis_without_header = "\n".join(basis_raw.split("\n")[7:])
for i,l in enumerate(l_label):
basis_without_header=basis_without_header.replace('Atom {0}'.format(i+1),l)
print "BEGIN_BASIS_SET"
print ""
print basis_without_header
print "END_BASIS_SET"
# _
# |\/| / \ _
# | | \_/ _>
#
def same_character(item1):
return item1==item1[0]* len(item1)
def compare_gamess_style(item1, item2):
if len(item1) < len(item2):
return -1
elif len(item1) > len(item2):
return 1
elif same_character(item1) and same_character(item2):
if item1 < item2:
return -1
else:
return 1
elif same_character(item1) and not same_character(item2):
return -1
elif not same_character(item1) and same_character(item2):
return 1
else:
return compare_gamess_style(item1[:-1],item2[:-1])
def expend_and_order_sym(str_):
#Expend
for i,c in enumerate(str_):
try:
n = int(c)
except ValueError:
pass
else:
str_ = str_[:i-1] + str_[i-1]*n + str_[i+1:]
#Order by frequency
return "".join(sorted(str_,key=str_.count,reverse=True))
def get_nb_permutation(str_):
l = len(str_)-1
if l==0:
return 1
else:
return 2*(2*l + 1)
## We will order the symetry
l_sym_without_header = sym_raw.split("\n")[3:-2]
l_l_sym = [i.split() for i in l_sym_without_header]
for l in l_l_sym:
l[2] = expend_and_order_sym(l[2])
l_l_sym_iter = iter(l_l_sym)
for i,l in enumerate(l_l_sym_iter):
n = get_nb_permutation(l[2])
if n !=1:
l_l_sym[i:i+n] = sorted(l_l_sym[i:i+n],key=lambda x : x[2], cmp=compare_gamess_style)
for next_ in range(n-1):
next(l_l_sym_iter)
#Is orderd now
l_block = mo_raw.split("\n\n")[5:-1]
l_block_format=[]
print ""
print "BEGIN_MO"
for block in l_block:
print ""
l_ligne = block.split("\n")
print l_ligne.pop(0)
for l in l_l_sym:
i = int(l[0]) - 1
i_a = int(l[1]) - 1
sym = l[2]
print l_label[i_a],sym,l_ligne[i]
print "END_MO"
if do_pseudo:
print ""
print "BEGIN_PSEUDO"
klocmax = ezfio.get_pseudo_pseudo_klocmax()
kmax = ezfio.get_pseudo_pseudo_kmax()
lmax = ezfio.get_pseudo_pseudo_lmax()
n_k = ezfio.get_pseudo_pseudo_n_k()
v_k = ezfio.get_pseudo_pseudo_v_k()
dz_k = ezfio.get_pseudo_pseudo_dz_k()
n_kl = ezfio.get_pseudo_pseudo_n_kl()
v_kl = ezfio.get_pseudo_pseudo_v_kl()
dz_kl = ezfio.get_pseudo_pseudo_dz_kl()
def list_to_string(l):
return " ".join(map(str,l))
for i,a in enumerate(l_label):
l_str = []
l_dump = []
for k in range(klocmax):
if v_k[k][i]:
l_ = list_to_string([v_k[k][i], n_k[k][i]+2, dz_k[k][i]])
l_dump.append(l_)
l_str.append(l_dump)
for l in range(lmax+1):
l_dump = []
for k in range(kmax):
if v_kl[l][k][i]:
l_ = list_to_string([v_kl[l][k][i], n_kl[l][k][i]+2, dz_kl[l][k][i]])
l_dump.append(l_)
if l_dump:
l_str.append(l_dump)
str_ = "PARAMETERS FOR {0} ON ATOM {1} WITH ZCORE {2} AND LMAX {3} ARE"
print str_.format(a,i+1,zcore[i],len(l_str))
for i, l in enumerate(l_str):
str_ = "FOR L= {0} COEFF N ZETA"
print str_.format(len(l_str)-i-1)
for ii, ll in enumerate(l):
print " ",ii+1, ll
str_ = "THE ECP RUN REMOVES {0} CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS."
print str_.format(sum(zcore))
print "END_PSEUDO"
print ""
print "BEGIN_DET"
print ""
print "mo_num", mo_num
print "det_num", n_det
print ""
psi_det = ezfio.get_determinants_psi_det()
psi_coef = ezfio.get_determinants_psi_coef()[0]
for c, (l_det_bit_alpha, l_det_bit_beta) in zip(psi_coef,psi_det):
print c
for det in l_det_bit_alpha:
bin_det_raw = "{0:b}".format(det)[::-1]
bin_det = bin_det_raw+"0"*(mo_num-len(bin_det_raw))
print bin_det
for det in l_det_bit_beta:
bin_det_raw = "{0:b}".format(det)[::-1]
bin_det = bin_det_raw+"0"*(mo_num-len(bin_det_raw))
print bin_det
print ""
print "END_DET"

2
src/AO_Basis/README.rst
View File

@ -117,7 +117,7 @@ Documentation
:math:`\int \chi_i(r) \chi_j(r) dr)`
`ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L65>`_
`ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L66>`_
Overlap between absolute value of atomic basis functions:
:math:`\int |\chi_i(r)| |\chi_j(r)| dr)`

16
src/AO_Basis/aos.irp.f
View File

@ -24,13 +24,14 @@ BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num_align,ao_prim_num
BEGIN_DOC
! Coefficients including the AO normalization
END_DOC
double precision :: norm, norm2,overlap_x,overlap_y,overlap_z,C_A(3)
double precision :: norm, norm2,overlap_x,overlap_y,overlap_z,C_A(3), c
integer :: l, powA(3), nz
integer :: i,j
integer :: i,j,k
nz=100
C_A(1) = 0.d0
C_A(2) = 0.d0
C_A(3) = 0.d0
ao_coef_normalized = 0.d0
do i=1,ao_num
powA(1) = ao_power(i,1)
powA(2) = ao_power(i,2)
@ -39,6 +40,17 @@ BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num_align,ao_prim_num
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j),powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
ao_coef_normalized(i,j) = ao_coef(i,j)/sqrt(norm)
enddo
! Normalization of the contracted basis functions
norm = 0.d0
do j=1,ao_prim_num(i)
do k=1,ao_prim_num(i)
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k)
enddo
enddo
do j=1,ao_prim_num(i)
ao_coef_normalized(i,j) = ao_coef_normalized(i,j)/sqrt(norm)
enddo
enddo
END_PROVIDER

14
src/Bitmask/README.rst
View File

@ -80,7 +80,7 @@ Documentation
Bitmask to include all possible single excitations from Hartree-Fock
`core_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L350>`_
`core_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L344>`_
Reunion of the inactive, active and virtual bitmasks
@ -142,7 +142,7 @@ Documentation
Hartree Fock bit mask
`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L364>`_
`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L358>`_
Current bitmask for the generators
@ -150,7 +150,7 @@ Documentation
Bitmasks for the inactive orbitals that are excited in post CAS method
`inact_virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L338>`_
`inact_virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L332>`_
Reunion of the inactive and virtual bitmasks
@ -158,7 +158,7 @@ Documentation
Undocumented
`list_inact <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L304>`_
`list_inact <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L298>`_
Undocumented
@ -167,7 +167,7 @@ Documentation
occupations "list(N_int*bit_kind_size,2)
`list_virt <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L305>`_
`list_virt <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L299>`_
Undocumented
@ -219,11 +219,11 @@ Documentation
Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
`reunion_of_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L325>`_
`reunion_of_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L319>`_
Reunion of the inactive, active and virtual bitmasks
`unpaired_alpha_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L373>`_
`unpaired_alpha_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L367>`_
Bitmask reprenting the unpaired alpha electrons in the HF_bitmask

40
src/Bitmask/bitmasks.irp.f
View File

@ -141,6 +141,19 @@ BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask_restart, (N_int,2,6,N_gen
enddo
endif
integer :: i
do k=1,N_generators_bitmask
do ispin=1,2
do i=1,N_int
generators_bitmask_restart(i,ispin,s_hole ,k) = iand(full_ijkl_bitmask(i,d_hole1),generators_bitmask_restart(i,ispin,s_hole,k) )
generators_bitmask_restart(i,ispin,s_part ,k) = iand(full_ijkl_bitmask(i,d_part1),generators_bitmask_restart(i,ispin,s_part,k) )
generators_bitmask_restart(i,ispin,d_hole1,k) = iand(full_ijkl_bitmask(i,d_hole1),generators_bitmask_restart(i,ispin,d_hole1,k) )
generators_bitmask_restart(i,ispin,d_part1,k) = iand(full_ijkl_bitmask(i,d_part1),generators_bitmask_restart(i,ispin,d_part1,k) )
generators_bitmask_restart(i,ispin,d_hole2,k) = iand(full_ijkl_bitmask(i,d_hole2),generators_bitmask_restart(i,ispin,d_hole2,k) )
generators_bitmask_restart(i,ispin,d_part2,k) = iand(full_ijkl_bitmask(i,d_part2),generators_bitmask_restart(i,ispin,d_part2,k) )
enddo
enddo
enddo
END_PROVIDER
@ -172,7 +185,7 @@ BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_
if (exists) then
call ezfio_get_bitmasks_generators(generators_bitmask)
else
integer :: k, ispin
integer :: k, ispin, i
do k=1,N_generators_bitmask
do ispin=1,2
generators_bitmask(:,ispin,s_hole ,k) = full_ijkl_bitmask(:,d_hole1)
@ -185,6 +198,18 @@ BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_
enddo
endif
do k=1,N_generators_bitmask
do ispin=1,2
do i=1,N_int
generators_bitmask(i,ispin,s_hole ,k) = iand(full_ijkl_bitmask(i,d_hole1),generators_bitmask(i,ispin,s_hole,k) )
generators_bitmask(i,ispin,s_part ,k) = iand(full_ijkl_bitmask(i,d_part1),generators_bitmask(i,ispin,s_part,k) )
generators_bitmask(i,ispin,d_hole1,k) = iand(full_ijkl_bitmask(i,d_hole1),generators_bitmask(i,ispin,d_hole1,k) )
generators_bitmask(i,ispin,d_part1,k) = iand(full_ijkl_bitmask(i,d_part1),generators_bitmask(i,ispin,d_part1,k) )
generators_bitmask(i,ispin,d_hole2,k) = iand(full_ijkl_bitmask(i,d_hole2),generators_bitmask(i,ispin,d_hole2,k) )
generators_bitmask(i,ispin,d_part2,k) = iand(full_ijkl_bitmask(i,d_part2),generators_bitmask(i,ispin,d_part2,k) )
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, N_cas_bitmask ]
@ -223,7 +248,7 @@ BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
! Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
END_DOC
logical :: exists
integer :: i,i_part,i_gen,j
integer :: i,i_part,i_gen,j,k
PROVIDE ezfio_filename
call ezfio_has_bitmasks_cas(exists)
@ -240,14 +265,21 @@ BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
else
i_part = 2
i_gen = 1
do j = 1, N_cas_bitmask
do i = 1, N_int
do j=1, N_cas_bitmask
do i=1, N_int
cas_bitmask(i,1,j) = generators_bitmask_restart(i,1,i_part,i_gen)
cas_bitmask(i,2,j) = generators_bitmask_restart(i,2,i_part,i_gen)
enddo
enddo
endif
endif
do i=1,N_cas_bitmask
do j = 1, N_cas_bitmask
do k=1,N_int
cas_bitmask(k,j,i) = iand(cas_bitmask(k,j,i),full_ijkl_bitmask(k,j))
enddo
enddo
enddo
END_PROVIDER

2
src/Determinants/EZFIO.cfg
View File

@ -44,7 +44,7 @@ default: False
type: Threshold
doc: Thresholds of Davidson's algorithm
interface: ezfio,provider,ocaml
default: 1.e-8
default: 1.e-12
[threshold_generators]
type: Threshold

20
src/Determinants/H_apply.template.f
View File

@ -97,25 +97,28 @@ end subroutine
subroutine $subroutine_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters )
implicit none
integer(bit_kind), intent(in) :: key_in(N_int, 2), particl_1(N_int, 2), particl_2(N_int, 2)
double precision, intent(in) :: fock_diag_tmp(2,mo_tot_num+1)
integer(bit_kind) :: p1_mask(N_int, 2), p2_mask(N_int, 2), key_mask(N_int, 2)
integer,intent(in) :: fh1,fh2,fs1,fs2,i_generator,iproc_in
integer,intent(in) :: fs1,fs2,i_generator,iproc_in, fh1,fh2
integer(bit_kind) :: miniList(N_int, 2, N_det)
integer :: n_minilist, n_alpha, n_beta, deg(2), i, ni
$declarations
integer(bit_kind), parameter :: one = 1_bit_kind
p1_mask(:,:) = 0_bit_kind
p2_mask(:,:) = 0_bit_kind
p1_mask(ishft(fh1-1,-bit_kind_shift) + 1, fs1) = ishft(1_8,iand(fh1-1,bit_kind_size-1))
p2_mask(ishft(fh2-1,-bit_kind_shift) + 1, fs2) = ishft(1_8,iand(fh2-1,bit_kind_size-1))
p1_mask(ishft(fh1-1,-bit_kind_shift) + 1, fs1) = ishft(one,iand(fh1-1,bit_kind_size-1))
p2_mask(ishft(fh2-1,-bit_kind_shift) + 1, fs2) = ishft(one,iand(fh2-1,bit_kind_size-1))
key_mask(:,:) = key_in(:,:)
key_mask(ishft(fh1-1,-bit_kind_shift) + 1, fs1) -= ishft(1_8,iand(fh1-1,bit_kind_size-1))
key_mask(ishft(fh2-1,-bit_kind_shift) + 1, fs2) -= ishft(1_8,iand(fh2-1,bit_kind_size-1))
key_mask(ishft(fh1-1,-bit_kind_shift) + 1, fs1) -= ishft(one,iand(fh1-1,bit_kind_size-1))
key_mask(ishft(fh2-1,-bit_kind_shift) + 1, fs2) -= ishft(one,iand(fh2-1,bit_kind_size-1))
call $subroutine_diexcOrg(key_in, key_mask, p1_mask, particl_1, p2_mask, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters )
end subroutine
@ -261,6 +264,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
! Build array of the non-zero integrals of second excitation
$filter_integrals
if (ispin == 1) then
integer :: jjj
@ -269,7 +273,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
i_b = occ_hole_tmp(kk,other_spin)
ASSERT (i_b > 0)
ASSERT (i_b <= mo_tot_num)
do jjj=1,N_elec_in_key_part_2(other_spin) ! particule
do jjj=1,N_elec_in_key_part_2(other_spin) ! particle
j_b = occ_particle_tmp(jjj,other_spin)
ASSERT (j_b > 0)
ASSERT (j_b <= mo_tot_num)

2
src/Determinants/README.rst
View File

@ -316,7 +316,7 @@ Documentation
idx(0) is the number of determinants that interact with key1
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L205>`_
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L197>`_
standard filter_connected_i_H_psi but returns in addition
.br
the array of the index of the non connected determinants to key1

14
src/Determinants/density_matrix.irp.f
View File

@ -10,7 +10,7 @@
double precision :: ck, cl, ckl
double precision :: phase
integer :: h1,h2,p1,p2,s1,s2, degree
integer :: exc(0:2,2,2),n_occ_alpha
integer :: exc(0:2,2,2),n_occ(2)
double precision, allocatable :: tmp_a(:,:), tmp_b(:,:)
if(only_single_double_dm)then
@ -22,7 +22,7 @@
one_body_dm_mo_beta = 0.d0
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(j,k,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc, &
!$OMP tmp_a, tmp_b, n_occ_alpha)&
!$OMP tmp_a, tmp_b, n_occ)&
!$OMP SHARED(psi_det,psi_coef,N_int,N_states,state_average_weight,elec_alpha_num,&
!$OMP elec_beta_num,one_body_dm_mo_alpha,one_body_dm_mo_beta,N_det,mo_tot_num_align,&
!$OMP mo_tot_num)
@ -31,8 +31,7 @@
tmp_b = 0.d0
!$OMP DO SCHEDULE(dynamic)
do k=1,N_det
call bitstring_to_list(psi_det(1,1,k), occ(1,1), n_occ_alpha, N_int)
call bitstring_to_list(psi_det(1,2,k), occ(1,2), n_occ_alpha, N_int)
call bitstring_to_list_ab(psi_det(1,1,k), occ, n_occ, N_int)
do m=1,N_states
ck = psi_coef(k,m)*psi_coef(k,m) * state_average_weight(m)
do l=1,elec_alpha_num
@ -182,13 +181,10 @@ subroutine set_natural_mos
END_DOC
character*(64) :: label
double precision, allocatable :: tmp(:,:)
allocate(tmp(size(one_body_dm_mo,1),size(one_body_dm_mo,2)))
! Negation to have the occupied MOs first after the diagonalization
tmp = one_body_dm_mo
label = "Natural"
call mo_as_eigvectors_of_mo_matrix(tmp,size(tmp,1),size(tmp,2),label,-1)
deallocate(tmp)
! call mo_as_eigvectors_of_mo_matrix(one_body_dm_mo,size(one_body_dm_mo,1),mo_tot_num,label,-1)
call mo_as_svd_vectors_of_mo_matrix(one_body_dm_mo,size(one_body_dm_mo,1),mo_tot_num,mo_tot_num,label)
end
subroutine save_natural_mos

124
src/Determinants/filter_connected.irp.f
View File

@ -98,6 +98,130 @@ subroutine filter_connected(key1,key2,Nint,sze,idx)
end
subroutine getMobiles(key,key_mask, mobiles,Nint)
use bitmasks
integer(bit_kind),intent(in) :: key(Nint,2), key_mask(Nint,2)
integer,intent(out) :: mobiles(2)
integer,intent(in) :: Nint
integer(bit_kind) :: mobileMask(Nint,2)
integer :: list(Nint*bit_kind_size), nel
do j=1,Nint
mobileMask(j,1) = xor(key(j,1), key_mask(j,1))
mobileMask(j,2) = xor(key(j,2), key_mask(j,2))
end do
call bitstring_to_list(mobileMask(:,1), list(:), nel, Nint)
if(nel == 2) then
mobiles(1) = list(1)
mobiles(2) = list(2)
else if(nel == 1) then
mobiles(1) = list(1)
call bitstring_to_list(mobileMask(:,2), list(:), nel, Nint)
mobiles(2) = list(1) + mo_tot_num
else
call bitstring_to_list(mobileMask(:,2), list(:), nel, Nint)
mobiles(1) = list(1) + mo_tot_num
mobiles(2) = list(2) + mo_tot_num
end if
end subroutine
subroutine create_microlist(minilist, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
use bitmasks
integer, intent(in) :: Nint, N_minilist
integer(bit_kind), intent(in) :: minilist(Nint,2,N_minilist), key_mask(Nint,2)
integer, intent(out) :: N_microlist(0:mo_tot_num*2), ptr_microlist(0:mo_tot_num*2+1), idx_microlist(N_minilist*4)
integer(bit_kind), intent(out) :: microlist(Nint,2,N_minilist*4)
integer :: i,j,k,nt,n_element(2)
integer :: list(Nint*bit_kind_size,2), cur_microlist(0:mo_tot_num*2+1)
integer(bit_kind) :: key_mask_neg(Nint,2), mobileMask(Nint,2)
do i=1,Nint
key_mask_neg(i,1) = not(key_mask(i,1))
key_mask_neg(i,2) = not(key_mask(i,2))
end do
N_microlist(:) = 0
do i=1, N_minilist
do j=1,Nint
mobileMask(j,1) = iand(key_mask_neg(j,1), minilist(j,1,i))
mobileMask(j,2) = iand(key_mask_neg(j,2), minilist(j,2,i))
end do
call bitstring_to_list(mobileMask(:,1), list(:,1), n_element(1), Nint)
call bitstring_to_list(mobileMask(:,2), list(:,2), n_element(2), Nint)
if(n_element(1) + n_element(2) /= 4) then
N_microlist(0) = N_microlist(0) + 1
else
do j=1,n_element(1)
nt = list(j,1)
N_microlist(nt) = N_microlist(nt) + 1
end do
do j=1,n_element(2)
nt = list(j,2) + mo_tot_num
N_microlist(nt) = N_microlist(nt) + 1
end do
end if
end do
ptr_microlist(0) = 1
do i=1,mo_tot_num*2+1
ptr_microlist(i) = ptr_microlist(i-1) + N_microlist(i-1)
end do
cur_microlist(:) = ptr_microlist(:)
do i=1, N_minilist
do j=1,Nint
mobileMask(j,1) = iand(key_mask_neg(j,1), minilist(j,1,i))
mobileMask(j,2) = iand(key_mask_neg(j,2), minilist(j,2,i))
end do
call bitstring_to_list(mobileMask(:,1), list(:,1), n_element(1), Nint)
call bitstring_to_list(mobileMask(:,2), list(:,2), n_element(2), Nint)
if(n_element(1) + n_element(2) /= 4) then
idx_microlist(cur_microlist(0)) = i
microlist(:,:,cur_microlist(0)) = minilist(:,:,i)
cur_microlist(0) = cur_microlist(0) + 1
else
do j=1,n_element(1)
nt = list(j,1)
idx_microlist(cur_microlist(nt)) = i
microlist(:,:,cur_microlist(nt)) = minilist(:,:,i)
cur_microlist(nt) = cur_microlist(nt) + 1
end do
do j=1,n_element(2)
nt = list(j,2) + mo_tot_num
idx_microlist(cur_microlist(nt)) = i
microlist(:,:,cur_microlist(nt)) = minilist(:,:,i)
cur_microlist(nt) = cur_microlist(nt) + 1
end do
end if
end do
end subroutine
subroutine merdge(mic, idx_mic, N_mic, mic0, idx_mic0, N_mic0, Nint)
use bitmasks
integer(bit_kind) :: mic(Nint,2,N_mic), mic0(Nint,2,*)
integer :: idx_mic(N_mic), idx_mic0(N_mic0), N_mic, N_mic0
mic0(:,:,N_mic0+1:N_mic0+N_mic) = mic(:,:,:)
idx_mic0(N_mic0+1:N_mic0+N_mic) = idx_mic(:)
end subroutine
subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
use bitmasks
BEGIN_DOC

36
src/Ezfio_files/README.rst
View File

@ -203,6 +203,14 @@ output_bitmask
Output file for Bitmask
output_cisd
Output file for CISD
output_cisd_selected
Output file for CISD_selected
`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_
Initial CPU and wall times when printing in the output files
@ -219,6 +227,10 @@ output_ezfio_files
Output file for Ezfio_files
output_fcidump
Output file for FCIdump
output_full_ci
Output file for Full_CI
@ -247,12 +259,8 @@ output_moguess
Output file for MOGuess
output_mrcc_cassd
Output file for MRCC_CASSD
output_mrcc_utils
Output file for MRCC_Utils
output_mp2
Output file for MP2
output_nuclei
@ -271,18 +279,14 @@ output_pseudo
Output file for Pseudo
output_psiref_cas
Output file for Psiref_CAS
output_psiref_utils
Output file for Psiref_Utils
output_selectors_full
Output file for Selectors_full
output_singlerefmethod
Output file for SingleRefMethod
output_utils
Output file for Utils
@ -291,6 +295,10 @@ output_utils
Initial CPU and wall times when printing in the output files
output_zmq
Output file for ZMQ
`write_bool <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L88>`_
Write an logical value in output

1
src/Integrals_Bielec/.gitignore vendored
View File

@ -13,6 +13,7 @@ Makefile.depend
Nuclei
Pseudo
Utils
ZMQ
ezfio_interface.irp.f
irpf90.make
irpf90_entities

77
src/Integrals_Bielec/README.rst
View File

@ -31,6 +31,7 @@ Needed Modules
* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `ZMQ <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ>`_
Documentation
=============
@ -47,7 +48,7 @@ Documentation
i(r1) j(r1) 1/r12 k(r2) l(r2)
`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L501>`_
`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L442>`_
Needed to compute Schwartz inequalities
@ -61,6 +62,14 @@ Documentation
i(r1) j(r2) 1/r12 k(r1) l(r2)
`ao_bielec_integrals_in_map_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L57>`_
Collects results from the AO integral calculation
`ao_bielec_integrals_in_map_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L1>`_
Computes a buffer of integrals
`ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L6>`_
AO integrals
@ -89,7 +98,7 @@ Documentation
Frees the memory of the AO map
`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L422>`_
`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L508>`_
Frees the memory of the MO map
@ -97,6 +106,10 @@ Documentation
Compute AO 1/r12 integrals for all i and fixed j,k,l
`compute_ao_integrals_jl <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1202>`_
Parallel client for AO integrals
`disk_access_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L28>`_
Read/Write AO integrals from/to disk [ Write | Read | None ]
@ -109,15 +122,15 @@ Documentation
Compute integrals on the fly
`dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_567#L3>`_
`dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_562#L3>`_
Save to disk the $ao integrals
`dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_567#L137>`_
`dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_562#L137>`_
Save to disk the $ao integrals
`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L664>`_
`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L605>`_
ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
@ -139,7 +152,7 @@ Documentation
t_w(i,2,k) = t(i)
`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L526>`_
`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L467>`_
Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
@ -161,11 +174,11 @@ Documentation
Returns the number of elements in the AO map
`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L281>`_
`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L280>`_
Returns one integral <ij|kl> in the MO basis
`get_mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L299>`_
`get_mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L298>`_
Returns one integral <ij|kl> in the MO basis
@ -174,47 +187,47 @@ Documentation
i for j,k,l fixed.
`get_mo_bielec_integrals_existing_ik <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L364>`_
`get_mo_bielec_integrals_ij <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L364>`_
Returns multiple integrals <ij|kl> in the MO basis, all
i(1)j(1) 1/r12 k(2)l(2)
i for j,k,l fixed.
i(1)j(2) 1/r12 k(1)l(2)
i, j for k,l fixed.
`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L414>`_
`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L418>`_
Return the number of elements in the MO map
`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L874>`_
`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L819>`_
subroutine that returns the explicit polynom in term of the "t"
variable of the following polynomw :
I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L795>`_
`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L738>`_
recursive function involved in the bielectronic integral
`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L937>`_
`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L882>`_
recursive function involved in the bielectronic integral
`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1057>`_
`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1002>`_
recursive function involved in the bielectronic integral
`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1111>`_
`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1056>`_
recursive function involved in the bielectronic integral
`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L971>`_
`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L916>`_
recursive function involved in the bielectronic integral
`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L830>`_
`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L774>`_
recursive function involved in the bielectronic integral
`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1173>`_
`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1118>`_
recursive function involved in the bielectronic integral
@ -222,21 +235,21 @@ Documentation
Create new entry into AO map
`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L265>`_
`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L264>`_
Create new entry into MO map, or accumulate in an existing entry
`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L721>`_
`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L662>`_
calculate the integral of the polynom ::
I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q)
between ( 0 ; 1)
`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_567#L89>`_
`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_562#L89>`_
Read from disk the $ao integrals
`load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_567#L223>`_
`load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_562#L223>`_
Read from disk the $ao integrals
@ -244,43 +257,43 @@ Documentation
Returns one integral <ij|kl> in the MO basis
`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L465>`_
`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L464>`_
mo_bielec_integral_jj(i,j) = J_ij
mo_bielec_integral_jj_exchange(i,j) = K_ij
mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L467>`_
`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L466>`_
mo_bielec_integral_jj(i,j) = J_ij
mo_bielec_integral_jj_exchange(i,j) = K_ij
mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L327>`_
`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L326>`_
mo_bielec_integral_jj_from_ao(i,j) = J_ij
mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L466>`_
`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L465>`_
mo_bielec_integral_jj(i,j) = J_ij
mo_bielec_integral_jj_exchange(i,j) = K_ij
mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L326>`_
`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L325>`_
mo_bielec_integral_jj_from_ao(i,j) = J_ij
mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L325>`_
`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L324>`_
mo_bielec_integral_jj_from_ao(i,j) = J_ij
mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
`mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L492>`_
`mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L491>`_
Needed to compute Schwartz inequalities
@ -304,7 +317,7 @@ Documentation
Aligned n_pt_max_integrals
`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L860>`_
`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L805>`_
Returns the upper boundary of the degree of the polynomial involved in the
bielctronic integral :
Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z)

118
src/Integrals_Bielec/ao_bi_integrals.irp.f
View File

@ -40,24 +40,22 @@ double precision function ao_bielec_integral(i,j,k,l)
L_center(p) = nucl_coord(num_l,p)
enddo
double precision :: coef1, coef2, coef3, coef4
double precision :: p_inv,q_inv
double precision :: general_primitive_integral
do p = 1, ao_prim_num(i)
double precision :: coef1
coef1 = ao_coef_normalized_ordered_transp(p,i)
do q = 1, ao_prim_num(j)
double precision :: coef2
coef2 = coef1*ao_coef_normalized_ordered_transp(q,j)
double precision :: p_inv,q_inv
call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,&
ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j), &
I_power,J_power,I_center,J_center,dim1)
p_inv = 1.d0/pp
do r = 1, ao_prim_num(k)
double precision :: coef3
coef3 = coef2*ao_coef_normalized_ordered_transp(r,k)
do s = 1, ao_prim_num(l)
double precision :: coef4
coef4 = coef3*ao_coef_normalized_ordered_transp(s,l)
double precision :: general_primitive_integral
call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,&
ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), &
K_power,L_power,K_center,L_center,dim1)
@ -65,7 +63,7 @@ double precision function ao_bielec_integral(i,j,k,l)
integral = general_primitive_integral(dim1, &
P_new,P_center,fact_p,pp,p_inv,iorder_p, &
Q_new,Q_center,fact_q,qq,q_inv,iorder_q)
ao_bielec_integral += coef4 * integral
ao_bielec_integral = ao_bielec_integral + coef4 * integral
enddo ! s
enddo ! r
enddo ! q
@ -94,7 +92,7 @@ double precision function ao_bielec_integral(i,j,k,l)
I_power(1),J_power(1),K_power(1),L_power(1), &
I_power(2),J_power(2),K_power(2),L_power(2), &
I_power(3),J_power(3),K_power(3),L_power(3))
ao_bielec_integral += coef4 * integral
ao_bielec_integral = ao_bielec_integral + coef4 * integral
enddo ! s
enddo ! r
enddo ! q
@ -129,8 +127,8 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
num_k = ao_nucl(k)
num_l = ao_nucl(l)
ao_bielec_integral_schwartz_accel = 0.d0
double precision :: thresh
thresh = ao_integrals_threshold*ao_integrals_threshold
double precision :: thr
thr = ao_integrals_threshold*ao_integrals_threshold
allocate(schwartz_kl(0:ao_prim_num(l),0:ao_prim_num(k)))
@ -181,18 +179,18 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
P_new,P_center,fact_p,pp,p_inv,iorder_p, &
P_new,P_center,fact_p,pp,p_inv,iorder_p) * &
coef2*coef2
if (schwartz_kl(0,0)*schwartz_ij < thresh) then
if (schwartz_kl(0,0)*schwartz_ij < thr) then
cycle
endif
do r = 1, ao_prim_num(k)
if (schwartz_kl(0,r)*schwartz_ij < thresh) then
if (schwartz_kl(0,r)*schwartz_ij < thr) then
cycle
endif
double precision :: coef3
coef3 = coef2*ao_coef_normalized_ordered_transp(r,k)
do s = 1, ao_prim_num(l)
double precision :: coef4
if (schwartz_kl(s,r)*schwartz_ij < thresh) then
if (schwartz_kl(s,r)*schwartz_ij < thr) then
cycle
endif
coef4 = coef3*ao_coef_normalized_ordered_transp(s,l)
@ -246,16 +244,16 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
I_power(1),J_power(1),I_power(1),J_power(1), &
I_power(2),J_power(2),I_power(2),J_power(2), &
I_power(3),J_power(3),I_power(3),J_power(3))*coef2*coef2
if (schwartz_kl(0,0)*schwartz_ij < thresh) then
if (schwartz_kl(0,0)*schwartz_ij < thr) then
cycle
endif
do r = 1, ao_prim_num(k)
if (schwartz_kl(0,r)*schwartz_ij < thresh) then
if (schwartz_kl(0,r)*schwartz_ij < thr) then
cycle
endif
coef3 = coef2*ao_coef_normalized_ordered_transp(r,k)
do s = 1, ao_prim_num(l)
if (schwartz_kl(s,r)*schwartz_ij < thresh) then
if (schwartz_kl(s,r)*schwartz_ij < thr) then
cycle
endif
coef4 = coef3*ao_coef_normalized_ordered_transp(s,l)
@ -295,11 +293,10 @@ subroutine compute_ao_bielec_integrals(j,k,l,sze,buffer_value)
! Compute AO 1/r12 integrals for all i and fixed j,k,l
END_DOC
include 'Utils/constants.include.F'
integer, intent(in) :: j,k,l,sze
real(integral_kind), intent(out) :: buffer_value(sze)
double precision :: ao_bielec_integral
double precision :: thresh
thresh = ao_integrals_threshold
integer :: i
@ -339,8 +336,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
integer :: i,j,k,l
double precision :: ao_bielec_integral,cpu_1,cpu_2, wall_1, wall_2
double precision :: integral, wall_0
double precision :: thresh
thresh = ao_integrals_threshold
include 'Utils/constants.include.F'
! For integrals file
integer(key_kind),allocatable :: buffer_i(:)
@ -348,7 +344,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
real(integral_kind),allocatable :: buffer_value(:)
integer :: n_integrals, rc
integer :: jl_pairs(2,ao_num*(ao_num+1)/2), kk, m, j1, i1, lmax
integer :: kk, m, j1, i1, lmax
integral = ao_bielec_integral(1,1,1,1)
@ -368,55 +364,21 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
call wall_time(wall_1)
call cpu_time(cpu_1)
integer(ZMQ_PTR) :: zmq_socket_rep_inproc, zmq_socket_push_inproc
zmq_socket_rep_inproc = f77_zmq_socket(zmq_context, ZMQ_REP)
rc = f77_zmq_bind(zmq_socket_rep_inproc, 'inproc://req_rep')
if (rc /= 0) then
stop 'Unable to connect zmq_socket_rep_inproc'
endif
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
call new_parallel_job(zmq_to_qp_run_socket,'ao_integrals')
integer(ZMQ_PTR) :: thread(0:nproc)
external :: ao_bielec_integrals_in_map_slave, ao_bielec_integrals_in_map_collector
rc = pthread_create( thread(0), ao_bielec_integrals_in_map_collector )
! Create client threads
do i=1,nproc
rc = pthread_create( thread(i), ao_bielec_integrals_in_map_slave )
enddo
character*(64) :: message_string
do l = ao_num, 1, -1
rc = f77_zmq_recv( zmq_socket_rep_inproc, message_string, 64, 0)
print *, l
! TODO : error handling
ASSERT (rc >= 0)
ASSERT (message == 'get_ao_integrals')
rc = f77_zmq_send( zmq_socket_rep_inproc, l, 4, 0)
enddo
do i=1,nproc
rc = f77_zmq_recv( zmq_socket_rep_inproc, message_string, 64, 0)
! TODO : error handling
ASSERT (rc >= 0)
ASSERT (message == 'get_ao_integrals')
rc = f77_zmq_send( zmq_socket_rep_inproc, 0, 4, 0)
enddo
! TODO terminer thread(0)
rc = f77_zmq_unbind(zmq_socket_rep_inproc, 'inproc://req_rep')
do i=1,nproc
rc = pthread_join( thread(i) )
character*(32) :: task
do l=1,ao_num
write(task,*) 'triangle', l
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
enddo
zmq_socket_push_inproc = f77_zmq_socket(zmq_context, ZMQ_PUSH)
rc = f77_zmq_connect(zmq_socket_push_inproc, 'inproc://push_pull')
if (rc /= 0) then
stop 'Unable to connect zmq_socket_push_inproc'
endif
rc = f77_zmq_send( zmq_socket_push_inproc, -1, 4, ZMQ_SNDMORE)
rc = f77_zmq_send( zmq_socket_push_inproc, 0_key_kind, key_kind, ZMQ_SNDMORE)
rc = f77_zmq_send( zmq_socket_push_inproc, 0_integral_kind, integral_kind, 0)
rc = pthread_join( thread(0) )
external :: ao_bielec_integrals_in_map_slave_inproc, ao_bielec_integrals_in_map_collector
call new_parallel_threads(ao_bielec_integrals_in_map_slave_inproc, ao_bielec_integrals_in_map_collector)
call end_parallel_job(zmq_to_qp_run_socket,'ao_integrals')
print*, 'Sorting the map'
call map_sort(ao_integrals_map)
@ -513,11 +475,11 @@ double precision function general_primitive_integral(dim, &
enddo
n_Ix = 0
do ix = 0, iorder_p(1)
if (abs(P_new(ix,1)) < 1.d-8) cycle
if (abs(P_new(ix,1)) < thresh) cycle
a = P_new(ix,1)
do jx = 0, iorder_q(1)
d = a*Q_new(jx,1)
if (abs(d) < 1.d-8) cycle
if (abs(d) < thresh) cycle
!DEC$ FORCEINLINE
call give_polynom_mult_center_x(P_center(1),Q_center(1),ix,jx,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dx,nx)
!DEC$ FORCEINLINE
@ -534,11 +496,11 @@ double precision function general_primitive_integral(dim, &
enddo
n_Iy = 0
do iy = 0, iorder_p(2)
if (abs(P_new(iy,2)) > 1.d-8) then
if (abs(P_new(iy,2)) > thresh) then
b = P_new(iy,2)
do jy = 0, iorder_q(2)
e = b*Q_new(jy,2)
if (abs(e) < 1.d-8) cycle
if (abs(e) < thresh) cycle
!DEC$ FORCEINLINE
call give_polynom_mult_center_x(P_center(2),Q_center(2),iy,jy,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dy,ny)
!DEC$ FORCEINLINE
@ -556,11 +518,11 @@ double precision function general_primitive_integral(dim, &
enddo
n_Iz = 0
do iz = 0, iorder_p(3)
if (abs(P_new(iz,3)) > 1.d-8) then
if (abs(P_new(iz,3)) > thresh) then
c = P_new(iz,3)
do jz = 0, iorder_q(3)
f = c*Q_new(jz,3)
if (abs(f) < 1.d-8) cycle
if (abs(f) < thresh) cycle
!DEC$ FORCEINLINE
call give_polynom_mult_center_x(P_center(3),Q_center(3),iz,jz,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dz,nz)
!DEC$ FORCEINLINE
@ -1214,10 +1176,10 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
integer :: i,k
double precision :: ao_bielec_integral,cpu_1,cpu_2, wall_1, wall_2
double precision :: integral, wall_0
double precision :: thresh
double precision :: thr
integer :: kk, m, j1, i1
thresh = ao_integrals_threshold
thr = ao_integrals_threshold
n_integrals = 0
@ -1232,15 +1194,15 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
if (i1 > j1) then
exit
endif
if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh) then
if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thr) then
cycle
endif
if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thresh ) then
if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thr ) then
cycle
endif
!DIR$ FORCEINLINE
integral = ao_bielec_integral(i,k,j,l)
if (abs(integral) < thresh) then
if (abs(integral) < thr) then
cycle
endif
n_integrals += 1

121
src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f
View File

@ -1,4 +1,20 @@
subroutine ao_bielec_integrals_in_map_slave
subroutine ao_bielec_integrals_in_map_slave_tcp
implicit none
BEGIN_DOC
! Computes a buffer of integrals
END_DOC
call ao_bielec_integrals_in_map_slave(0)
end
subroutine ao_bielec_integrals_in_map_slave_inproc
implicit none
BEGIN_DOC
! Computes a buffer of integrals
END_DOC
call ao_bielec_integrals_in_map_slave(1)
end
subroutine ao_bielec_integrals_in_map_slave(thread)
use map_module
use f77_zmq
implicit none
@ -6,51 +22,65 @@ subroutine ao_bielec_integrals_in_map_slave
! Computes a buffer of integrals
END_DOC
integer, intent(in) :: thread
integer :: j,l,n_integrals
integer :: rc
character*(8), external :: zmq_port
integer(ZMQ_PTR) :: zmq_socket_req_inproc, zmq_socket_push_inproc
real(integral_kind), allocatable :: buffer_value(:)
integer(key_kind), allocatable :: buffer_i(:)
integer :: worker_id, task_id
character*(512) :: task
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
integer(ZMQ_PTR) :: zmq_socket_push
! zmq_socket_push = f77_zmq_socket(zmq_context, ZMQ_PUSH)
zmq_socket_push = f77_zmq_socket(zmq_context, ZMQ_REQ )
if (thread == 1) then
rc = f77_zmq_connect(zmq_socket_push, trim(zmq_socket_pull_inproc_address))
else
rc = f77_zmq_connect(zmq_socket_push, trim(zmq_socket_push_tcp_address))
endif
if (rc /= 0) then
stop 'Unable to connect zmq_socket_push_tcp'
endif
allocate ( buffer_i(ao_num*ao_num), buffer_value(ao_num*ao_num) )
! Sockets
zmq_socket_req_inproc = f77_zmq_socket(zmq_context, ZMQ_REQ)
rc = f77_zmq_connect(zmq_socket_req_inproc, 'inproc://req_rep')
if (rc /= 0) then
stop 'Unable to connect zmq_socket_req_inproc'
endif
call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
zmq_socket_push_inproc = f77_zmq_socket(zmq_context, ZMQ_PUSH)
rc = f77_zmq_connect(zmq_socket_push_inproc, 'inproc://push_pull')
if (rc /= 0) then
stop 'Unable to connect zmq_socket_push_inproc'
endif
rc = f77_zmq_send( zmq_socket_req_inproc, 'get_ao_integrals', 16, 0)
rc = f77_zmq_recv( zmq_socket_req_inproc, l, 4, 0)
do while (l > 0)
rc = f77_zmq_send( zmq_socket_req_inproc, 'get_ao_integrals', 16, 0)
do j = 1, l
if (ao_overlap_abs(j,l) < ao_integrals_threshold) then
cycle
endif
call compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
rc = f77_zmq_send( zmq_socket_push_inproc, n_integrals, 4, ZMQ_SNDMORE)
rc = f77_zmq_send( zmq_socket_push_inproc, buffer_i, key_kind*n_integrals, ZMQ_SNDMORE)
rc = f77_zmq_send( zmq_socket_push_inproc, buffer_value, integral_kind*n_integrals, 0)
enddo
rc = f77_zmq_recv( zmq_socket_req_inproc, l, 4, 0)
do
call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task)
if (task_id == 0) then
exit
endif
read(task,*) j, l
call compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
rc = f77_zmq_send( zmq_socket_push, n_integrals, 4, ZMQ_SNDMORE)
rc = f77_zmq_send( zmq_socket_push, buffer_i, key_kind*n_integrals, ZMQ_SNDMORE)
rc = f77_zmq_send( zmq_socket_push, buffer_value, integral_kind*n_integrals, 0)
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
character*(2) :: ok
rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0)
enddo
deallocate( buffer_i, buffer_value )
rc = f77_zmq_disconnect(zmq_socket_req_inproc, 'inproc://req_rep')
integer :: finished
call disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id,finished)
if (finished /= 0) then
rc = f77_zmq_send( zmq_socket_push, -1, 4, 0)
rc = f77_zmq_recv( zmq_socket_push, ok, 2, ZMQ_NOBLOCK)
endif
rc = f77_zmq_disconnect(zmq_socket_push,trim(zmq_socket_push_tcp_address))
rc = f77_zmq_close(zmq_socket_push)
end
@ -64,36 +94,27 @@ subroutine ao_bielec_integrals_in_map_collector
integer :: j,l,n_integrals
integer :: rc
character*(8), external :: zmq_port
integer(ZMQ_PTR) :: zmq_socket_pull_inproc
real(integral_kind), allocatable :: buffer_value(:)
integer(key_kind), allocatable :: buffer_i(:)
allocate ( buffer_i(ao_num*ao_num), buffer_value(ao_num*ao_num) )
zmq_socket_pull_inproc = f77_zmq_socket(zmq_context, ZMQ_PULL)
rc = f77_zmq_bind(zmq_socket_pull_inproc, 'inproc://push_pull')
if (rc /= 0) then
stop 'Unable to connect zmq_socket_pull_inproc'
endif
n_integrals = 0
do while (n_integrals >= 0)
rc = f77_zmq_recv( zmq_socket_pull_inproc, n_integrals, 4, 0)
if (n_integrals > -1) then
rc = f77_zmq_recv( zmq_socket_pull_inproc, buffer_i, key_kind*n_integrals, 0)
rc = f77_zmq_recv( zmq_socket_pull_inproc, buffer_value, integral_kind*n_integrals, 0)
rc = f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0)
if (n_integrals >= 0) then
rc = f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0)
rc = f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0)
rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0)
call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_value)
else
rc = f77_zmq_recv( zmq_socket_pull_inproc, buffer_i, key_kind, 0)
rc = f77_zmq_recv( zmq_socket_pull_inproc, buffer_value, integral_kind, 0)
rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0)
endif
enddo
rc = f77_zmq_unbind(zmq_socket_pull_inproc, 'inproc://push_pull')
deallocate( buffer_i, buffer_value )
end

2
src/Integrals_Bielec/mo_bi_integrals.irp.f
View File

@ -70,7 +70,7 @@ subroutine add_integrals_to_map(mask_ijkl)
integer :: i1,j1,k1,l1, ii1, kmax, thread_num
integer :: i2,i3,i4
double precision,parameter :: thr_coef = 0.d0
double precision,parameter :: thr_coef = 1.d-10
PROVIDE ao_bielec_integrals_in_map

20
src/Integrals_Bielec/qp_ao_ints.irp.f Normal file
View File

@ -0,0 +1,20 @@
program qp_ao_ints
implicit none
BEGIN_DOC
! Increments a running calculation to compute AO integrals
END_DOC
! Set the state of the ZMQ
zmq_state = 'ao_integrals'
! Provide everything needed
double precision :: integral, ao_bielec_integral
integral = ao_bielec_integral(1,1,1,1)
!$OMP PARALLEL DEFAULT(PRIVATE)
call ao_bielec_integrals_in_map_slave_tcp
!$OMP END PARALLEL
print *, 'Done'
end

78
src/Integrals_Monoelec/pot_ao_ints.irp.f
View File

@ -26,7 +26,7 @@
n_pt_in = n_pt_max_integrals
!$OMP DO SCHEDULE (guided)
!$OMP DO SCHEDULE (dynamic)
do j = 1, ao_num
num_A = ao_nucl(j)
@ -81,23 +81,17 @@
integer :: power_A(3),power_B(3)
integer :: i,j,k,l,n_pt_in,m
double precision ::overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
! Important for OpenMP
ao_nucl_elec_integral_per_atom = 0.d0
do k = 1, nucl_num
C_center(1) = nucl_coord(k,1)
C_center(2) = nucl_coord(k,2)
C_center(3) = nucl_coord(k,3)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,l,m,alpha,beta,A_center,B_center,power_A,power_B, &
!$OMP num_A,num_B,c,n_pt_in) &
!$OMP SHARED (k,ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, &
!$OMP n_pt_max_integrals,ao_nucl_elec_integral_per_atom,nucl_num,C_center)
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,power_A,power_B, &
!$OMP num_A,num_B,c,n_pt_in,C_center) &
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, &
!$OMP n_pt_max_integrals,ao_nucl_elec_integral_per_atom,nucl_num)
n_pt_in = n_pt_max_integrals
!$OMP DO SCHEDULE (guided)
!$OMP DO SCHEDULE (dynamic)
double precision :: c
do j = 1, ao_num
@ -108,29 +102,33 @@
A_center(1) = nucl_coord(num_A,1)
A_center(2) = nucl_coord(num_A,2)
A_center(3) = nucl_coord(num_A,3)
do i = 1, ao_num
power_B(1)= ao_power(i,1)
power_B(2)= ao_power(i,2)
power_B(3)= ao_power(i,3)
num_B = ao_nucl(i)
B_center(1) = nucl_coord(num_B,1)
B_center(2) = nucl_coord(num_B,2)
B_center(3) = nucl_coord(num_B,3)
c = 0.d0
do l=1,ao_prim_num(j)
alpha = ao_expo_ordered_transp(l,j)
do m=1,ao_prim_num(i)
beta = ao_expo_ordered_transp(m,i)
c = c + NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in) &
* ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)
do k = 1, nucl_num
C_center(1) = nucl_coord(k,1)
C_center(2) = nucl_coord(k,2)
C_center(3) = nucl_coord(k,3)
do i = 1, ao_num
power_B(1)= ao_power(i,1)
power_B(2)= ao_power(i,2)
power_B(3)= ao_power(i,3)
num_B = ao_nucl(i)
B_center(1) = nucl_coord(num_B,1)
B_center(2) = nucl_coord(num_B,2)
B_center(3) = nucl_coord(num_B,3)
c = 0.d0
do l=1,ao_prim_num(j)
alpha = ao_expo_ordered_transp(l,j)
do m=1,ao_prim_num(i)
beta = ao_expo_ordered_transp(m,i)
c = c + NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in) &
* ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)
enddo
enddo
ao_nucl_elec_integral_per_atom(i,j,k) = -c
enddo
ao_nucl_elec_integral_per_atom(i,j,k) = -c
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
enddo
END_PROVIDER
@ -173,7 +171,7 @@ include 'Utils/constants.include.F'
enddo
const_factor = dist*rho
const = p * dist_integral
if(const_factor.ge.80.d0)then
if(const_factor > 80.d0)then
NAI_pol_mult = 0.d0
return
endif
@ -377,10 +375,10 @@ recursive subroutine I_x1_pol_mult_mono_elec(a,c,R1x,R1xp,R2x,d,nd,n_pt_in)
Y(ix) = 0.d0
enddo
call I_x2_pol_mult_mono_elec(c-1,R1x,R1xp,R2x,X,nx,n_pt_in)
do ix=0,nx
X(ix) *= c
enddo
call multiply_poly(X,nx,R2x,2,d,nd)
do ix=0,nx
X(ix) *= dble(c)
enddo
call multiply_poly(X,nx,R2x,2,d,nd)
ny=0
call I_x2_pol_mult_mono_elec(c,R1x,R1xp,R2x,Y,ny,n_pt_in)
call multiply_poly(Y,ny,R1x,2,d,nd)
@ -392,10 +390,10 @@ recursive subroutine I_x1_pol_mult_mono_elec(a,c,R1x,R1xp,R2x,d,nd,n_pt_in)
nx = 0
call I_x1_pol_mult_mono_elec(a-2,c,R1x,R1xp,R2x,X,nx,n_pt_in)
! print*,'nx a-2,c= ',nx
do ix=0,nx
X(ix) *= a-1
enddo
call multiply_poly(X,nx,R2x,2,d,nd)
do ix=0,nx
X(ix) *= dble(a-1)
enddo
call multiply_poly(X,nx,R2x,2,d,nd)
! print*,'nd out = ',nd
nx = nd
@ -405,7 +403,7 @@ recursive subroutine I_x1_pol_mult_mono_elec(a,c,R1x,R1xp,R2x,d,nd,n_pt_in)
call I_x1_pol_mult_mono_elec(a-1,c-1,R1x,R1xp,R2x,X,nx,n_pt_in)
! print*,'nx a-1,c-1 = ',nx
do ix=0,nx
X(ix) *= c
X(ix) *= dble(c)
enddo
call multiply_poly(X,nx,R2x,2,d,nd)
ny=0
@ -446,7 +444,7 @@ recursive subroutine I_x2_pol_mult_mono_elec(c,R1x,R1xp,R2x,d,nd,dim)
call I_x1_pol_mult_mono_elec(0,c-2,R1x,R1xp,R2x,X,nx,dim)
! print*,'nx 0,c-2 = ',nx
do ix=0,nx
X(ix) *= c-1
X(ix) *= dble(c-1)
enddo
call multiply_poly(X,nx,R2x,2,d,nd)
! print*,'nd = ',nd

92
src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f
View File

@ -15,6 +15,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
BEGIN_DOC
! Local pseudo-potential
END_DOC
include 'Utils/constants.include.F'
double precision :: alpha, beta, gama, delta
integer :: num_A,num_B
double precision :: A_center(3),B_center(3),C_center(3)
@ -24,16 +25,10 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
integer :: thread_num
!$ integer :: omp_get_thread_num
integer :: omp_get_thread_num
ao_pseudo_integral_local = 0.d0
!! Dump array
integer, allocatable :: n_k_dump(:)
double precision, allocatable :: v_k_dump(:), dz_k_dump(:)
allocate(n_k_dump(1:pseudo_klocmax), v_k_dump(1:pseudo_klocmax), dz_k_dump(1:pseudo_klocmax))
print*, 'Providing the nuclear electron pseudo integrals (local)'
call wall_time(wall_1)
@ -44,11 +39,10 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
!$OMP num_A,num_B,Z,c,n_pt_in, &
!$OMP v_k_dump,n_k_dump, dz_k_dump, &
!$OMP wall_0,wall_2,thread_num) &
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,&
!$OMP ao_pseudo_integral_local,nucl_num,nucl_charge, &
!$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k,pseudo_n_k, pseudo_dz_k,&
!$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k_transp,pseudo_n_k_transp, pseudo_dz_k_transp,&
!$OMP wall_1)
!$ thread_num = omp_get_thread_num()
@ -75,7 +69,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
c = 0.d0
if (dabs(ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i))&
< 1.d-10) then
< thresh) then
cycle
endif
do k = 1, nucl_num
@ -84,11 +78,10 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
C_center(1:3) = nucl_coord(k,1:3)
v_k_dump = pseudo_v_k(k,1:pseudo_klocmax)
n_k_dump = pseudo_n_k(k,1:pseudo_klocmax)
dz_k_dump = pseudo_dz_k(k,1:pseudo_klocmax)
c = c + Vloc(pseudo_klocmax, v_k_dump,n_k_dump, dz_k_dump,&
c = c + Vloc(pseudo_klocmax, &
pseudo_v_k_transp (1,k), &
pseudo_n_k_transp (1,k), &
pseudo_dz_k_transp(1,k), &
A_center,power_A,alpha,B_center,power_B,beta,C_center)
enddo
@ -112,8 +105,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
!$OMP END PARALLEL
deallocate(n_k_dump,v_k_dump, dz_k_dump)
END_PROVIDER
@ -122,25 +113,20 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
BEGIN_DOC
! Local pseudo-potential
END_DOC
include 'Utils/constants.include.F'
double precision :: alpha, beta, gama, delta
integer :: num_A,num_B
double precision :: A_center(3),B_center(3),C_center(3)
integer :: power_A(3),power_B(3)
integer :: i,j,k,l,n_pt_in,m
double precision :: Vloc, Vpseudo
!$ integer :: omp_get_thread_num
integer :: omp_get_thread_num
double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
integer :: thread_num
ao_pseudo_integral_non_local = 0.d0
!! Dump array
integer, allocatable :: n_kl_dump(:,:)
double precision, allocatable :: v_kl_dump(:,:), dz_kl_dump(:,:)
allocate(n_kl_dump(pseudo_kmax,0:pseudo_lmax), v_kl_dump(pseudo_kmax,0:pseudo_lmax), dz_kl_dump(pseudo_kmax,0:pseudo_lmax))
print*, 'Providing the nuclear electron pseudo integrals (non-local)'
call wall_time(wall_1)
@ -150,14 +136,14 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
!$OMP num_A,num_B,Z,c,n_pt_in, &
!$OMP n_kl_dump, v_kl_dump, dz_kl_dump, &
!$OMP wall_0,wall_2,thread_num) &
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,&
!$OMP ao_pseudo_integral_non_local,nucl_num,nucl_charge,&
!$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_n_kl, pseudo_v_kl, pseudo_dz_kl,&
!$OMP pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_n_kl_transp, pseudo_v_kl_transp, pseudo_dz_kl_transp,&
!$OMP wall_1)
!$ thread_num = omp_get_thread_num()
!$OMP DO SCHEDULE (guided)
do j = 1, ao_num
@ -181,22 +167,21 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
c = 0.d0
if (dabs(ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i))&
< 1.d-10) then
< thresh) then
cycle
endif
do k = 1, nucl_num
double precision :: Z
Z = nucl_charge(k)
C_center(1:3) = nucl_coord(k,1:3)
n_kl_dump = pseudo_n_kl(k,1:pseudo_kmax,0:pseudo_lmax)
v_kl_dump = pseudo_v_kl(k,1:pseudo_kmax,0:pseudo_lmax)
dz_kl_dump = pseudo_dz_kl(k,1:pseudo_kmax,0:pseudo_lmax)
c = c + Vpseudo(pseudo_lmax,pseudo_kmax,v_kl_dump,n_kl_dump,dz_kl_dump,A_center,power_A,alpha,B_center,power_B,beta,C_center)
c = c + Vpseudo(pseudo_lmax,pseudo_kmax, &
pseudo_v_kl_transp(1,0,k), &
pseudo_n_kl_transp(1,0,k), &
pseudo_dz_kl_transp(1,0,k), &
A_center,power_A,alpha,B_center,power_B,beta,C_center)
enddo
ao_pseudo_integral_non_local(i,j) = ao_pseudo_integral_non_local(i,j) +&
ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c
@ -215,13 +200,48 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate(n_kl_dump,v_kl_dump, dz_kl_dump)
END_PROVIDER
BEGIN_PROVIDER [ double precision, pseudo_v_k_transp, (pseudo_klocmax,nucl_num) ]
&BEGIN_PROVIDER [ integer , pseudo_n_k_transp, (pseudo_klocmax,nucl_num) ]
&BEGIN_PROVIDER [ double precision, pseudo_dz_k_transp, (pseudo_klocmax,nucl_num)]
implicit none
BEGIN_DOC
! Transposed arrays for pseudopotentials
END_DOC
integer :: i,j
do j=1,nucl_num
do i=1,pseudo_klocmax
pseudo_v_k_transp (i,j) = pseudo_v_k (j,i)
pseudo_n_k_transp (i,j) = pseudo_n_k (j,i)
pseudo_dz_k_transp(i,j) = pseudo_dz_k(j,i)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, pseudo_v_kl_transp, (pseudo_kmax,0:pseudo_lmax,nucl_num) ]
&BEGIN_PROVIDER [ integer , pseudo_n_kl_transp, (pseudo_kmax,0:pseudo_lmax,nucl_num) ]
&BEGIN_PROVIDER [ double precision, pseudo_dz_kl_transp, (pseudo_kmax,0:pseudo_lmax,nucl_num)]
implicit none
BEGIN_DOC
! Transposed arrays for pseudopotentials
END_DOC
integer :: i,j,l
do j=1,nucl_num
do l=0,pseudo_lmax
do i=1,pseudo_kmax
pseudo_v_kl_transp (i,l,j) = pseudo_v_kl (j,i,l)
pseudo_n_kl_transp (i,l,j) = pseudo_n_kl (j,i,l)
pseudo_dz_kl_transp(i,l,j) = pseudo_dz_kl(j,i,l)
enddo
enddo
enddo
END_PROVIDER

12
src/Integrals_Monoelec/spread_dipole_ao.irp.f
View File

@ -55,11 +55,11 @@
beta = ao_expo_ordered_transp(l,i)
call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
call overlap_bourrin_spread(A_center(1),B_center(1),alpha,beta,power_A(1),power_B(1),tmp,lower_exp_val,dx,dim1)
accu_x += c*(tmp*overlap_y*overlap_z)
accu_x += c*tmp*overlap_y*overlap_z
call overlap_bourrin_spread(A_center(2),B_center(2),alpha,beta,power_A(2),power_B(2),tmp,lower_exp_val,dx,dim1)
accu_y += c*(tmp*overlap_x*overlap_z)
accu_y += c*tmp*overlap_x*overlap_z
call overlap_bourrin_spread(A_center(3),B_center(3),alpha,beta,power_A(3),power_B(3),tmp,lower_exp_val,dx,dim1)
accu_z += c*(tmp*overlap_y*overlap_x)
accu_z += c*tmp*overlap_y*overlap_x
enddo
enddo
ao_spread_x(i,j) = accu_x
@ -130,11 +130,11 @@
call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
call overlap_bourrin_dipole(A_center(1),B_center(1),alpha,beta,power_A(1),power_B(1),tmp,lower_exp_val,dx,dim1)
accu_x = accu_x + c*(tmp*overlap_y*overlap_z)
accu_x = accu_x + c*tmp*overlap_y*overlap_z
call overlap_bourrin_dipole(A_center(2),B_center(2),alpha,beta,power_A(2),power_B(2),tmp,lower_exp_val,dx,dim1)
accu_y = accu_y + c*(tmp*overlap_x*overlap_z)
accu_y = accu_y + c*tmp*overlap_x*overlap_z
call overlap_bourrin_dipole(A_center(3),B_center(3),alpha,beta,power_A(3),power_B(3),tmp,lower_exp_val,dx,dim1)
accu_z = accu_z + c*(tmp*overlap_y*overlap_x)
accu_z = accu_z + c*tmp*overlap_y*overlap_x
enddo
enddo
ao_dipole_x(i,j) = accu_x

0
src/Integrals_Monoelec/var_pt2_ratio.irp.f
View File

4
src/MOGuess/.gitignore vendored
View File

@ -15,6 +15,8 @@ Nuclei
Pseudo
Utils
ezfio_interface.irp.f
guess_overlap
irpf90.make
irpf90_entities
tags
tags
truncate_mos

2
src/MOGuess/H_CORE_guess.irp.f
View File

@ -5,8 +5,6 @@ program H_CORE_guess
END_DOC
implicit none
character*(64) :: label
mo_coef = ao_ortho_lowdin_coef
TOUCH mo_coef
label = "Guess"
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral, &
size(mo_mono_elec_integral,1), &

8
src/MOGuess/README.rst
View File

@ -43,6 +43,10 @@ Documentation
supposed to be the Identity
`guess_mimi <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/guess_overlap.irp.f#L1>`_
Produce `H_core` MO orbital
`h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L1>`_
Produce `H_core` MO orbital
output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
@ -51,3 +55,7 @@ Documentation
`hcore_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/h_core_guess_routine.irp.f#L1>`_
Produce `H_core` MO orbital
`prog_truncate_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/truncate_mos.irp.f#L1>`_
Truncate MO set

2
src/MOGuess/guess_overlap.irp.f
View File

@ -5,8 +5,6 @@ program guess_mimi
implicit none
character*(64) :: label
mo_coef = ao_ortho_lowdin_coef
TOUCH mo_coef
label = "Guess"
call mo_as_eigvectors_of_mo_matrix(ao_overlap, &
size(ao_overlap,1), &

2
src/MOGuess/h_core_guess_routine.irp.f
View File

@ -4,8 +4,6 @@ subroutine hcore_guess
END_DOC
implicit none
character*(64) :: label
mo_coef = ao_ortho_lowdin_coef
TOUCH mo_coef
label = "Guess"
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral, &
size(mo_mono_elec_integral,1), &

12
src/MOGuess/mo_ortho_lowdin.irp.f
View File

@ -1,4 +1,3 @@
BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num_align,ao_num)]
implicit none
BEGIN_DOC
@ -8,13 +7,9 @@ BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num_align,ao_num)]
END_DOC
integer :: i,j,k,l
double precision :: tmp_matrix(ao_num_align,ao_num),accu
tmp_matrix(:,:) = 0.d0
do j=1, ao_num
do i=1, ao_num
tmp_matrix(i,j) = 0.d0
enddo
enddo
do i=1, ao_num
tmp_matrix(i,i) = 1.d0
tmp_matrix(j,j) = 1.d0
enddo
call ortho_lowdin(ao_overlap,ao_num_align,ao_num,tmp_matrix,ao_num_align,ao_num)
do i=1, ao_num
@ -23,6 +18,7 @@ BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num_align,ao_num)]
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, ao_ortho_lowdin_overlap, (ao_num_align,ao_num)]
implicit none
BEGIN_DOC
@ -40,7 +36,7 @@ BEGIN_PROVIDER [double precision, ao_ortho_lowdin_overlap, (ao_num_align,ao_num)
do j=1, ao_num
c = 0.d0
do l=1, ao_num
c = ao_ortho_lowdin_coef(j,l) * ao_overlap(k,l)
c += ao_ortho_lowdin_coef(j,l) * ao_overlap(k,l)
enddo
do i=1, ao_num
ao_ortho_lowdin_overlap(i,j) += ao_ortho_lowdin_coef(i,k) * c

25
src/MOGuess/pot_mo_ortho_canonical_ints.irp.f Normal file
View File

@ -0,0 +1,25 @@
BEGIN_PROVIDER [double precision, ao_ortho_canonical_nucl_elec_integral, (mo_tot_num_align,mo_tot_num)]
implicit none
integer :: i1,j1,i,j
double precision :: c_i1,c_j1
ao_ortho_canonical_nucl_elec_integral = 0.d0
!$OMP PARALLEL DO DEFAULT(none) &
!$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
!$OMP SHARED(mo_tot_num,ao_num,ao_ortho_canonical_coef, &
!$OMP ao_ortho_canonical_nucl_elec_integral, ao_nucl_elec_integral)
do i = 1, mo_tot_num
do j = 1, mo_tot_num
do i1 = 1,ao_num
c_i1 = ao_ortho_canonical_coef(i1,i)
do j1 = 1,ao_num
c_j1 = c_i1*ao_ortho_canonical_coef(j1,j)
ao_ortho_canonical_nucl_elec_integral(j,i) = ao_ortho_canonical_nucl_elec_integral(j,i) + &
c_j1 * ao_nucl_elec_integral(j1,i1)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
END_PROVIDER

10
src/MO_Basis/README.rst
View File

@ -76,11 +76,11 @@ Documentation
by convention, the '-' MO is in the greater index (max(j,k))
`mo_as_eigvectors_of_mo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L24>`_
`mo_as_eigvectors_of_mo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L47>`_
Undocumented
`mo_as_eigvectors_of_mo_matrix_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L62>`_
`mo_as_eigvectors_of_mo_matrix_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L103>`_
Undocumented
@ -116,7 +116,7 @@ Documentation
Undocumented
`mo_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L144>`_
`mo_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L185>`_
Undocumented
@ -143,3 +143,7 @@ Documentation
`save_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L1>`_
Undocumented
`save_mos_truncated <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/utils.irp.f#L24>`_
Undocumented

41
src/MO_Basis/ao_ortho_canonical.irp.f Normal file
View File

@ -0,0 +1,41 @@
BEGIN_PROVIDER [ double precision, ao_ortho_canonical_coef, (ao_num_align,ao_num)]
&BEGIN_PROVIDER [ integer, ao_ortho_canonical_num ]
implicit none
BEGIN_DOC
! matrix of the coefficients of the mos generated by the
! orthonormalization by the S^{-1/2} canonical transformation of the aos
! ao_ortho_canonical_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital
END_DOC
integer :: i
ao_ortho_canonical_coef(:,:) = 0.d0
do i=1,ao_num
ao_ortho_canonical_coef(i,i) = 1.d0
enddo
call ortho_canonical(ao_overlap,ao_num_align,ao_num,ao_ortho_canonical_coef,ao_num_align,ao_ortho_canonical_num)
END_PROVIDER
BEGIN_PROVIDER [double precision, ao_ortho_canonical_overlap, (ao_ortho_canonical_num,ao_ortho_canonical_num)]
implicit none
BEGIN_DOC
! overlap matrix of the ao_ortho_canonical
! supposed to be the Identity
END_DOC
integer :: i,j,k,l
double precision :: c
do j=1, ao_ortho_canonical_num
do i=1, ao_ortho_canonical_num
ao_ortho_canonical_overlap(i,j) = 0.d0
enddo
enddo
do j=1, ao_ortho_canonical_num
do k=1, ao_num
c = 0.d0
do l=1, ao_num
c += ao_ortho_canonical_coef(l,j) * ao_overlap(l,k)
enddo
do i=1, ao_ortho_canonical_num
ao_ortho_canonical_overlap(i,j) += ao_ortho_canonical_coef(k,i) * c
enddo
enddo
enddo
END_PROVIDER

2
src/MO_Basis/mo_overlap.irp.f
View File

@ -4,7 +4,7 @@ BEGIN_PROVIDER [ double precision, mo_overlap,(mo_tot_num_align,mo_tot_num)]
integer :: i,j,n,l
double precision :: f
integer :: lmax
lmax = iand(ao_num,-4)
lmax = (ao_num/4) * 4
!$OMP PARALLEL DO SCHEDULE(STATIC) DEFAULT(NONE) &
!$OMP PRIVATE(i,j,n,l) &
!$OMP SHARED(mo_overlap,mo_coef,ao_overlap, &

12
src/MO_Basis/mos.irp.f
View File

@ -9,8 +9,9 @@ BEGIN_PROVIDER [ integer, mo_tot_num ]
if (exists) then
call ezfio_get_mo_basis_mo_tot_num(mo_tot_num)
else
mo_tot_num = ao_num
mo_tot_num = ao_ortho_canonical_num
endif
call write_int(6,mo_tot_num,'mo_tot_num')
ASSERT (mo_tot_num > 0)
END_PROVIDER
@ -56,7 +57,14 @@ END_PROVIDER
deallocate(buffer)
else
! Orthonormalized AO basis
mo_coef = 0.
do i=1,mo_tot_num
do j=1,ao_num
mo_coef(j,i) = ao_ortho_canonical_coef(j,i)
enddo
do j=ao_num+1,ao_num_align
mo_coef(j,i) = 0.d0
enddo
enddo
endif
END_PROVIDER

47
src/MO_Basis/utils.irp.f
View File

@ -100,6 +100,53 @@ subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label,sign)
mo_label = label
end
subroutine mo_as_svd_vectors_of_mo_matrix(matrix,lda,m,n,label)
implicit none
integer,intent(in) :: lda,m,n
character*(64), intent(in) :: label
double precision, intent(in) :: matrix(lda,n)
integer :: i,j
double precision, allocatable :: mo_coef_new(:,:), U(:,:),D(:), A(:,:), Vt(:,:), work(:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, U, Vt, A
call write_time(output_mo_basis)
if (m /= mo_tot_num) then
print *, irp_here, ': Error : m/= mo_tot_num'
stop 1
endif
allocate(A(lda,n),U(lda,n),mo_coef_new(ao_num_align,m),D(m),Vt(lda,n))
do j=1,n
do i=1,m
A(i,j) = matrix(i,j)
enddo
enddo
mo_coef_new = mo_coef
call svd(A,lda,U,lda,D,Vt,lda,m,n)
write (output_mo_basis,'(A)'), 'MOs are now **'//trim(label)//'**'
write (output_mo_basis,'(A)'), ''
write (output_mo_basis,'(A)'), 'Eigenvalues'
write (output_mo_basis,'(A)'), '-----------'
write (output_mo_basis,'(A)'), ''
write (output_mo_basis,'(A)'), '======== ================'
do i=1,m
write (output_mo_basis,'(I8,X,F16.10)'), i,D(i)
enddo
write (output_mo_basis,'(A)'), '======== ================'
write (output_mo_basis,'(A)'), ''
call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_new,size(mo_coef_new,1),U,size(U,1),0.d0,mo_coef,size(mo_coef,1))
deallocate(A,mo_coef_new,U,Vt,D)
call write_time(output_mo_basis)
mo_label = label
end
subroutine mo_as_eigvectors_of_mo_matrix_sort_by_observable(matrix,observable,n,m,label)
implicit none
integer,intent(in) :: n,m

7
src/Pseudo/EZFIO.cfg
View File

@ -1,3 +1,10 @@
[nucl_charge_remove]
doc: Nuclear charges removed
type:double precision
size: (nuclei.nucl_num)
interface: ezfio, provider
[pseudo_klocmax]
doc: test
type:integer

102
src/Utils/LinearAlgebra.irp.f
View File

@ -42,11 +42,90 @@ subroutine svd(A,LDA,U,LDU,D,Vt,LDVt,m,n)
end
subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
implicit none
BEGIN_DOC
! Compute C_new=C_old.U.s^-1/2 canonical orthogonalization.
!
! overlap : overlap matrix
!
! LDA : leftmost dimension of overlap array
!
! N : Overlap matrix is NxN (array is (LDA,N) )
!
! C : Coefficients of the vectors to orthogonalize. On exit,
! orthogonal vectors
!
! LDC : leftmost dimension of C
!
! m : Coefficients matrix is MxN, ( array is (LDC,N) )
!
END_DOC
integer, intent(in) :: lda, ldc, n
integer, intent(out) :: m
double precision, intent(in) :: overlap(lda,n)
double precision, intent(inout) :: C(ldc,n)
double precision, allocatable :: U(:,:)
double precision, allocatable :: Vt(:,:)
double precision, allocatable :: D(:)
double precision, allocatable :: S_half(:,:)
!DEC$ ATTRIBUTES ALIGN : 64 :: U, Vt, D
integer :: info, i, j
allocate (U(ldc,n), Vt(lda,n), D(n), S_half(lda,n))
call svd(overlap,lda,U,ldc,D,Vt,lda,n,n)
m=n
do i=1,n
if ( D(i) >= 1.d-6 ) then
D(i) = 1.d0/dsqrt(D(i))
else
m = i-1
print *, 'Removed Linear dependencies below:', 1.d0/D(m)
exit
endif
enddo
do i=m+1,n
print *, D(i)
D(i) = 0.d0
enddo
do i=1,m
if ( D(i) >= 1.d5 ) then
print *, 'Warning: Basis set may have linear dependence problems'
endif
enddo
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(S_half,U,D,Vt,n,C,m) &
!$OMP PRIVATE(i,j)
!$OMP DO
do j=1,n
do i=1,n
S_half(i,j) = U(i,j)*D(j)
enddo
do i=1,n
U(i,j) = C(i,j)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm('N','N',n,m,n,1.d0,U,size(U,1),S_half,size(S_half,1),0.d0,C,size(C,1))
deallocate (U, Vt, D, S_half)
end
subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
implicit none
BEGIN_DOC
! Compute C_new=C_old.S^-1/2 canonical orthogonalization.
! Compute C_new=C_old.S^-1/2 orthogonalization.
!
! overlap : overlap matrix
!
@ -70,9 +149,8 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
double precision :: Vt(lda,n)
double precision :: D(n)
double precision :: S_half(lda,n)
double precision,allocatable :: work(:)
!DEC$ ATTRIBUTES ALIGN : 64 :: U, Vt, D, work
integer :: info, lwork, i, j, k
!DEC$ ATTRIBUTES ALIGN : 64 :: U, Vt, D
integer :: info, i, j, k
call svd(overlap,lda,U,ldc,D,Vt,lda,m,n)
@ -82,7 +160,7 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
!$OMP DO
do i=1,n
if ( D(i) < 1.d-12 ) then
if ( D(i) < 1.d-6 ) then
D(i) = 0.d0
else
D(i) = 1.d0/dsqrt(D(i))
@ -94,13 +172,15 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
!$OMP END DO
do k=1,n
!$OMP DO
do j=1,n
do i=1,n
S_half(i,j) = S_half(i,j) + U(i,k)*D(k)*Vt(k,j)
if (D(k) /= 0.d0) then
!$OMP DO
do j=1,n
do i=1,n
S_half(i,j) = S_half(i,j) + U(i,k)*D(k)*Vt(k,j)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP END DO NOWAIT
endif
enddo
!$OMP BARRIER

27
src/Utils/README.rst
View File

@ -36,7 +36,7 @@ Documentation
Compute 1st dimension such that it is aligned for vectorization.
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L168>`_
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L196>`_
Apply the rotation found by find_rotation
@ -122,7 +122,7 @@ Documentation
1/n!
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L149>`_
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L177>`_
Find A.C = B
@ -148,7 +148,7 @@ Documentation
Undocumented
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L95>`_
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L123>`_
Find C = A^-1
@ -420,7 +420,7 @@ Documentation
contains the new order of the elements.
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L247>`_
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L275>`_
Diagonalize matrix H
.br
H is untouched between input and ouptut
@ -431,7 +431,7 @@ Documentation
.br
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L310>`_
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L338>`_
Diagonalize matrix H
.br
H is untouched between input and ouptut
@ -442,7 +442,7 @@ Documentation
.br
`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L180>`_
`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L208>`_
Diagonalize matrix H
.br
H is untouched between input and ouptut
@ -453,7 +453,7 @@ Documentation
.br
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L376>`_
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L404>`_
Diagonalize matrix H
.br
H is untouched between input and ouptut
@ -482,7 +482,7 @@ Documentation
Number of current OpenMP threads
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L1>`_
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L46>`_
Compute C_new=C_old.S^-1/2 canonical orthogonalization.
.br
overlap : overlap matrix
@ -597,7 +597,7 @@ Documentation
to be in integer*8 format
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L433>`_
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L461>`_
Undocumented
@ -615,6 +615,15 @@ Documentation
Stop the progress bar
`svd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L1>`_
Compute A = U.D.Vt
.br
LDx : leftmost dimension of x
.br
Dimsneion of A is m x n
.br
`trap_signals <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/abort.irp.f#L19>`_
What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.

3
src/Utils/constants.include.F
View File

@ -1,4 +1,4 @@
integer, parameter :: max_dim = 255
integer, parameter :: max_dim = 511
integer, parameter :: SIMD_vector = 32
double precision, parameter :: pi = dacos(-1.d0)
@ -8,3 +8,4 @@ double precision, parameter :: dfour_pi = 4.d0*dacos(-1.d0)
double precision, parameter :: dtwo_pi = 2.d0*dacos(-1.d0)
double precision, parameter :: inv_sq_pi = 1.d0/dsqrt(dacos(-1.d0))
double precision, parameter :: inv_sq_pi_2 = 0.5d0/dsqrt(dacos(-1.d0))
double precision, parameter :: thresh = 1.d-15

8
src/Utils/integration.irp.f
View File

@ -78,7 +78,7 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
!DEC$ FORCEINLINE
call gaussian_product(alpha,A_center,beta,B_center,fact_k,p,P_center)
if (fact_k < 1.d-8) then
if (fact_k < thresh) then
fact_k = 0.d0
return
endif
@ -210,7 +210,7 @@ subroutine gaussian_product(a,xa,b,xb,k,p,xp)
xab(3) = xa(3)-xb(3)
ab = ab*p_inv
k = ab*(xab(1)*xab(1)+xab(2)*xab(2)+xab(3)*xab(3))
if (k > 20.d0) then
if (k > 40.d0) then
k=0.d0
return
endif
@ -249,7 +249,7 @@ subroutine gaussian_product_x(a,xa,b,xb,k,p,xp)
xab = xa-xb
ab = ab*p_inv
k = ab*xab*xab
if (k > 20.d0) then
if (k > 40.d0) then
k=0.d0
return
endif
@ -580,7 +580,7 @@ double precision function rint_large_n(n,rho)
enddo
t2=0.d0
do l=0,k
t2=t2+(-1.d0)**l/fact(l+1)/fact(k-l)
t2=t2+(-1.d0)**l/(fact(l+1)*fact(k-l))
enddo
alpha_k=t2*fact(k+1)*fact(k)*(-1.d0)**k
alpha_k= alpha_k/t1

6
src/Utils/one_e_integration.irp.f
View File

@ -150,19 +150,19 @@ subroutine overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,&
integer :: i
do i = 1,iorder_p(1)
overlap_x += P_new(i,1) * F_integral_tab(i)
overlap_x = overlap_x + P_new(i,1) * F_integral_tab(i)
enddo
call gaussian_product_x(alpha,A_center(1),beta,B_center(1),fact_p,p,P_center(1))
overlap_x *= fact_p
do i = 1,iorder_p(2)
overlap_y += P_new(i,2) * F_integral_tab(i)
overlap_y = overlap_y + P_new(i,2) * F_integral_tab(i)
enddo
call gaussian_product_x(alpha,A_center(2),beta,B_center(2),fact_p,p,P_center(2))
overlap_y *= fact_p
do i = 1,iorder_p(3)
overlap_z += P_new(i,3) * F_integral_tab(i)
overlap_z = overlap_z + P_new(i,3) * F_integral_tab(i)
enddo
call gaussian_product_x(alpha,A_center(3),beta,B_center(3),fact_p,p,P_center(3))
overlap_z *= fact_p

2
src/ZMQ/NEEDED_CHILDREN_MODULES
View File

@ -1 +1 @@
Utils

35
src/ZMQ/README.rst
View File

@ -5,11 +5,38 @@ ZMQ
Socket address : defined as an environment variable : QP_RUN_ADDRESS
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
`qp_run_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L13>`_
Address of the qp_run socket
Example : tcp://130.120.229.139:12345
`zmq_context <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L4>`_
Context for the ZeroMQ library
`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L38>`_
Undocumented
`zmq_port_start <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L14>`_
Address of the qp_run socket
Example : tcp://130.120.229.139:12345
`zmq_socket_pull <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L87>`_
Socket which pulls the results (2)
`zmq_socket_push <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L70>`_
Socket on which to push the results (1)
`zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/zmq.irp.f#L47>`_
Socket on which the qp_run process replies

Some files were not shown because too many files have changed in this diff Show More