mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-31 00:23:42 +02:00
commit
5de0128c85
@ -10,7 +10,7 @@ before_script:
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- sudo apt-get install graphviz
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- sudo apt-get install graphviz
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script:
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script:
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- ./configure.py --production ./config/gfortran.cfg
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- ./configure --production ./config/gfortran.cfg
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- source ./quantum_package.rc
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- source ./quantum_package.rc
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- ninja
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- ninja
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- cd ocaml ; make ; cd -
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- cd ocaml ; make ; cd -
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@ -29,21 +29,20 @@ OPENMP : 1 ; Append OpenMP flags
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# Optimization flags
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# Optimization flags
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####################
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####################
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#
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#
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# -march=native : Compile a binary optimized for the current architecture
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# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
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# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
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# It also enables optimizations that are not valid
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# It also enables optimizations that are not valid
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# for all standard-compliant programs. It turns on
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# for all standard-compliant programs. It turns on
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# -ffast-math and the Fortran-specific
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# -ffast-math and the Fortran-specific
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# -fno-protect-parens and -fstack-arrays.
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# -fno-protect-parens and -fstack-arrays.
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[OPT]
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[OPT]
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FCFLAGS : -Ofast -march=native
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FCFLAGS : -Ofast
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# Profiling flags
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# Profiling flags
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#################
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#################
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#
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#
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[PROFILE]
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[PROFILE]
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FC : -p -g
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FC : -p -g
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FCFLAGS : -Ofast -march=native
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FCFLAGS : -Ofast
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# Debugging flags
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# Debugging flags
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#################
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#################
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38
configure.py → configure
vendored
38
configure.py → configure
vendored
@ -4,15 +4,23 @@
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Usage: configure <config_file> (--production | --development)
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Usage: configure <config_file> (--production | --development)
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Options:
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Options:
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config_file A config file will all the information for the compilation
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(Fortran Compiler, FLag, ...)
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config_file A config file with all the information for the compilation
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--production You cannot compile only one module with this flag.
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Example config_files are given in config/
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--production You can only compile all the modules with this flag,
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but the compilation will be lighting fast
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but the compilation will be lighting fast
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--development It will create a build.ninja for each directory
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--development It will create a build.ninja for each directory
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who containt a binary, than you can compile then
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who contains a binary, than you can compile then
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individualy if you want
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individualy if you want
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Example:
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./configure config/gfortran.cfg --production
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"""
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"""
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import subprocess
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import subprocess
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@ -37,6 +45,8 @@ QP_ROOT = os.getcwd()
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QP_ROOT_BIN = join(QP_ROOT, "bin")
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QP_ROOT_BIN = join(QP_ROOT, "bin")
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QP_ROOT_INSTALL = join(QP_ROOT, "install")
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QP_ROOT_INSTALL = join(QP_ROOT, "install")
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os.environ["PATH"] = os.environ["PATH"] + ":"+QP_ROOT_BIN
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d_dependency = {
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d_dependency = {
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"ocaml": ["m4", "curl", "zlib", "patch", "gcc"],
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"ocaml": ["m4", "curl", "zlib", "patch", "gcc"],
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"m4": ["make"],
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"m4": ["make"],
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@ -62,7 +72,7 @@ path_github = {"head": "http://github.com/", "tail": "archive/master.tar.gz"}
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ocaml = Info(
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ocaml = Info(
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url='http://raw.github.com/ocaml/opam/master/shell/opam_installer.sh',
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url='http://raw.github.com/ocaml/opam/master/shell/opam_installer.sh',
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description=' ocaml (it will take some time roughly 20min)',
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description=' Ocaml, Opam and the Core library (it will take some time roughly 20min)',
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default_path=join(QP_ROOT_BIN, "opam"))
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default_path=join(QP_ROOT_BIN, "opam"))
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m4 = Info(
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m4 = Info(
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@ -87,12 +97,12 @@ path = Info(
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irpf90 = Info(
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irpf90 = Info(
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url='{head}/LCPQ/irpf90/{tail}'.format(**path_github),
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url='{head}/LCPQ/irpf90/{tail}'.format(**path_github),
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description=' irpf90',
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description=' IRPF90',
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default_path=join(QP_ROOT_BIN, "irpf90"))
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default_path=join(QP_ROOT_BIN, "irpf90"))
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docopt = Info(
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docopt = Info(
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url='{head}/docopt/docopt/{tail}'.format(**path_github),
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url='{head}/docopt/docopt/{tail}'.format(**path_github),
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description=' docop',
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description=' docopt',
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default_path=join(QP_ROOT_INSTALL, "docopt"))
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default_path=join(QP_ROOT_INSTALL, "docopt"))
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resultsFile = Info(
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resultsFile = Info(
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@ -108,7 +118,7 @@ ninja = Info(
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emsl = Info(
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emsl = Info(
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url='{head}/LCPQ/EMSL_Basis_Set_Exchange_Local/{tail}'.format(**
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url='{head}/LCPQ/EMSL_Basis_Set_Exchange_Local/{tail}'.format(**
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path_github),
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path_github),
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description=' emsl',
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description=' EMSL basis set library',
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default_path=join(QP_ROOT_INSTALL, "emsl"))
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default_path=join(QP_ROOT_INSTALL, "emsl"))
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ezfio = Info(
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ezfio = Info(
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@ -178,7 +188,7 @@ def checking(d_dependency):
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print "To old version (need >2.5). Abort"
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print "To old version (need >2.5). Abort"
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sys.exit(1)
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sys.exit(1)
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def check_availabiliy(binary):
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def check_availability(binary):
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"""
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"""
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If avalabie return the path who can can't find the
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If avalabie return the path who can can't find the
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binary else return 0
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binary else return 0
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@ -228,7 +238,7 @@ def checking(d_dependency):
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for i in d_dependency.keys():
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for i in d_dependency.keys():
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print "Checking {0:>{1}}...".format(i, length),
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print "Checking {0:>{1}}...".format(i, length),
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r = check_availabiliy(i)
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r = check_availability(i)
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if r:
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if r:
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print "[ OK ] ( {0} )".format(r.strip())
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print "[ OK ] ( {0} )".format(r.strip())
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l_installed[i] = r.strip()
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l_installed[i] = r.strip()
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@ -289,7 +299,7 @@ _|_ | | _> |_ (_| | | (_| |_ | (_) | |
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d_print = {
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d_print = {
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"install_ninja": "Install ninja...",
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"install_ninja": "Install ninja...",
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"build": "Creating build.ninja...",
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"build": "Creating build.ninja...",
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"install": "Installing the dependancy through ninja..."
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"install": "Installing the dependency through ninja..."
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}
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}
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length = max(map(len, d_print.values()))
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length = max(map(len, d_print.values()))
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@ -339,15 +349,15 @@ _|_ | | _> |_ (_| | | (_| |_ | (_) | |
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""]
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""]
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# Build to install
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# Build to install
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l_dependancy = [d_info[i].default_path for i in d_dependency[need]
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l_dependency = [d_info[i].default_path for i in d_dependency[need]
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if i in l_install_descendant]
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if i in l_install_descendant]
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str_dependancy = " ".join(l_dependancy)
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str_dependency = " ".join(l_dependency)
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rule = "install" if need != "ocaml" else "install_verbose"
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rule = "install" if need != "ocaml" else "install_verbose"
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l_build += ["build {0}: {1} {2} {3}".format(default_path, rule,
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l_build += ["build {0}: {1} {2} {3}".format(default_path, rule,
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archive_path,
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archive_path,
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str_dependancy),
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str_dependency),
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" target = {0}".format(need),
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" target = {0}".format(need),
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" descr = {0}".format(descr), ""]
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" descr = {0}".format(descr), ""]
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@ -12,7 +12,7 @@ For more information you can type `ei_handler.py -h`
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# `module_handler.py`
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# `module_handler.py`
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This script in located in `$QP_ROOT/scripts/module/`.
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This script in located in `$QP_ROOT/scripts/module/`.
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It provide all the resource related to the tree dependancy of the modules.
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It provide all the resource related to the tree dependency of the modules.
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If more useful as a librairy than a cli.
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If more useful as a librairy than a cli.
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It have some usefull property:
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It have some usefull property:
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@ -32,7 +32,10 @@ export LIBRARY_PATH=${QP_ROOT}/lib:${LIBRARY_PATH}
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export C_INCLUDE_PATH=${QP_ROOT}/lib:${C_INCLUDE_PATH}
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export C_INCLUDE_PATH=${QP_ROOT}/lib:${C_INCLUDE_PATH}
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source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true
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source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true
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${QP_ROOT}/bin/opam install ${PACKAGES} -y -q || exit 1
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NCPUs=$(cat /proc/cpuinfo | grep -i MHz | wc -l)
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${QP_ROOT}/bin/opam install -j ${NCPUs} ${PACKAGES} -y -q || exit 1
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rm -f ../_build/ocaml.log
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rm -f ../_build/ocaml.log
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exit 0
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exit 0
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@ -14,6 +14,8 @@ function _install()
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make install prefix=$QP_ROOT/install/${TARGET} || exit 1
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make install prefix=$QP_ROOT/install/${TARGET} || exit 1
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ln -s -f $QP_ROOT/install/${TARGET}/lib/libz.so $QP_ROOT/lib || exit 1
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ln -s -f $QP_ROOT/install/${TARGET}/lib/libz.so $QP_ROOT/lib || exit 1
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ln -s -f $QP_ROOT/install/${TARGET}/lib/libz.a $QP_ROOT/lib || exit 1
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ln -s -f $QP_ROOT/install/${TARGET}/lib/libz.a $QP_ROOT/lib || exit 1
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ln -s -f $QP_ROOT/install/${TARGET}/include/zlib.h $QP_ROOT/lib || exit 1
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ln -s -f $QP_ROOT/install/${TARGET}/include/zconf.h $QP_ROOT/lib || exit 1
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}
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}
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source scripts/build.sh
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source scripts/build.sh
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2
ocaml/.gitignore
vendored
2
ocaml/.gitignore
vendored
@ -5,6 +5,7 @@ qptypes_generator.byte
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_build
|
_build
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qp_basis_clean.native
|
qp_basis_clean.native
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qp_create_ezfio_from_xyz.native
|
qp_create_ezfio_from_xyz.native
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|
qp_edit.native
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qp_print.native
|
qp_print.native
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qp_run.native
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qp_run.native
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qp_set_ddci.native
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qp_set_ddci.native
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@ -32,6 +33,7 @@ test_molecule
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test_point3d
|
test_point3d
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qp_basis_clean
|
qp_basis_clean
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qp_create_ezfio_from_xyz
|
qp_create_ezfio_from_xyz
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|
qp_edit
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qp_print
|
qp_print
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qp_run
|
qp_run
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qp_set_ddci
|
qp_set_ddci
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|
@ -72,7 +72,7 @@ Qptypes.ml: qptypes_generator.byte
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./qptypes_generator.byte > Qptypes.ml
|
./qptypes_generator.byte > Qptypes.ml
|
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|
|
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${QP_ROOT}/install/EZFIO/Ocaml/ezfio.ml:
|
${QP_ROOT}/install/EZFIO/Ocaml/ezfio.ml:
|
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$(MAKE) -C ${QP_ROOT}/install/src ezfio
|
$(NINJA) -C ${QP_ROOT}/install/EZFIO
|
||||||
|
|
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Input_auto_generated.ml qp_edit.ml:
|
Input_auto_generated.ml qp_edit.ml:
|
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ei_handler.py ocaml_global
|
ei_handler.py ocaml_global
|
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|
@ -109,7 +109,11 @@ let get_ezfio_default directory data =
|
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let dirname = root^"/data/ezfio_defaults/" in
|
let dirname = root^"/data/ezfio_defaults/" in
|
||||||
|
|
||||||
let rec aux = function
|
let rec aux = function
|
||||||
| [] -> raise Not_found
|
| [] ->
|
||||||
|
begin
|
||||||
|
Printf.printf "%s/%s not found\n%!" directory data;
|
||||||
|
raise Not_found
|
||||||
|
end
|
||||||
| filename :: tail ->
|
| filename :: tail ->
|
||||||
let filename =
|
let filename =
|
||||||
dirname^filename
|
dirname^filename
|
||||||
|
@ -38,10 +38,10 @@ header = r"""#
|
|||||||
#
|
#
|
||||||
# https://github.com/LCPQ/quantum_package,
|
# https://github.com/LCPQ/quantum_package,
|
||||||
#
|
#
|
||||||
# Generated automatically by {0}.".format(__file__)
|
# Generated automatically by {0}
|
||||||
#
|
#
|
||||||
#
|
#
|
||||||
"""
|
""".format(__file__)
|
||||||
|
|
||||||
# __
|
# __
|
||||||
# /__ | _ |_ _. | _. ._ o _. |_ | _ _
|
# /__ | _ |_ _. | _. ._ o _. |_ | _ _
|
||||||
|
@ -33,120 +33,120 @@ Documentation
|
|||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L6631>`_
|
`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L2047>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
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.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L6113>`_
|
`h_apply_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L1529>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L6436>`_
|
`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L1852>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L5103>`_
|
`h_apply_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L2811>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
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.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L5867>`_
|
`h_apply_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L3575>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
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.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L5349>`_
|
`h_apply_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L3057>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L5672>`_
|
`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L3380>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L4585>`_
|
`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L2293>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L4908>`_
|
`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L2616>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L4339>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L5867>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
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.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L3821>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L5349>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L4144>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L5672>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L3575>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L5103>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
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.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L3057>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L4585>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L3380>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L4908>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L2811>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L4339>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
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.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L2293>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L3821>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L2616>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L4144>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L2047>`_
|
`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L6631>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
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.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L1529>`_
|
`h_apply_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L6113>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L1852>`_
|
`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_selected/H_apply.irp.f_shell_10#L6436>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
@ -33,120 +33,120 @@ Documentation
|
|||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6631>`_
|
`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2047>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
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.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6113>`_
|
`h_apply_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1529>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6436>`_
|
`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1852>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5103>`_
|
`h_apply_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2811>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
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.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5867>`_
|
`h_apply_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3575>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
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.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5349>`_
|
`h_apply_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3057>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5672>`_
|
`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3380>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4585>`_
|
`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2293>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4908>`_
|
`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2616>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4339>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5867>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
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.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3821>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5349>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4144>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5672>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3575>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5103>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
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.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3057>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4585>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3380>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4908>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2811>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4339>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
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.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2293>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3821>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2616>`_
|
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4144>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2047>`_
|
`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6631>`_
|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
|
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.
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1529>`_
|
`h_apply_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6113>`_
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1852>`_
|
`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6436>`_
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
particles.
|
particles.
|
||||||
Assume N_int is already provided.
|
Assume N_int is already provided.
|
||||||
|
@ -20,8 +20,3 @@ default: Huckel
|
|||||||
type: double precision
|
type: double precision
|
||||||
doc: Calculated HF energy
|
doc: Calculated HF energy
|
||||||
interface: output
|
interface: output
|
||||||
|
|
||||||
[energy_sdfsdf]
|
|
||||||
type: double precision
|
|
||||||
doc: Calculated HF energy
|
|
||||||
interface: output
|
|
||||||
|
Loading…
Reference in New Issue
Block a user