mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-03 20:54:00 +01:00
Fix cache_compile.py and ninja make all the binary
This commit is contained in:
Thomas Applencourt
parent
a48f089990
commit
5f0883c05c
@ -5,9 +5,9 @@
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# --align=32 : Align all provided arrays on a 32-byte boundary
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#
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[COMMON]
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FC : ifort
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LAPACK_LIB : -mkl=parallel
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IRPF90_FLAGS : --align=32
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FC : ifort
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LAPACK_LIB : -mkl=parallel
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IRPF90_FLAGS : --align=32 --ninja
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# Global options
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################
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@ -29,14 +29,14 @@ OPENMP : 1 ; Append OpenMP flags
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# -ftz : Flushes denormal results to zero
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#
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[OPT]
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FCFLAGS : -xHost -O2 -ip -qopt-prefetch -ftz
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FCFLAGS : -xHost -O2 -ip -opt-prefetch -ftz
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# Profiling flags
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#################
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#
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[PROFILE]
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FC : -p -g
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FCFLAGS : -xHost -O2 -ip -qopt-prefetch -ftz
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FCFLAGS : -xHost -O2 -ip -opt-prefetch -ftz
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# Debugging flags
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#################
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@ -11,6 +11,7 @@ import sys
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import hashlib
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import re
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import shutil
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import subprocess
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r = re.compile(ur'-c\s+(\S+\.[fF]90)\s+-o\s+(\S+\.o)')
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p = re.compile(ur'-I IRPF90_temp/\S*\s+')
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@ -51,15 +52,14 @@ def get_hash_key(command, input_data):
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def run_and_save_the_data(command, path_output, path_key, is_mod):
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# Compile the file -> .o
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pid = os.fork()
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if pid == 0:
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os.execvpe(command.split()[0],command.split(),os.environ)
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process = subprocess.Popen(command, shell=True)
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os.waitpid(pid)
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# Copy the .o in database if is not a module
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if not is_mod:
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if process.wait() != 0:
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sys.exit(1)
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elif not is_mod:
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try:
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shutil.copyfile(path_output, path_key)
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print "save"
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except:
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pass
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@ -70,13 +70,15 @@ def cache_utility(command):
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try:
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os.mkdir("/tmp/qp_compiler/")
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except OSError:
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raise
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pass
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# Get the filename of the input.f.90
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# and the otput .o
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try:
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(path_input, path_output) = return_filename_to_cache(command)
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except:
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# Canot parse the arg of command
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raise OSError
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try:
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@ -87,6 +89,9 @@ def cache_utility(command):
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key = get_hash_key(command, input_data)
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path_key = os.path.join(TMPDIR, key)
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print key
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print path_key
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# Try to return the content of the .o file
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try:
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shutil.copyfile(path_key, path_output)
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@ -104,4 +109,5 @@ if __name__ == '__main__':
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try:
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cache_utility(command)
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except:
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os.execvpe(command.split()[0],command.split(),os.environ)
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process = subprocess.Popen(command, shell=True)
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# os.execvpe(command.split()[0],command.split(),os.environ)
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@ -32,10 +32,30 @@ except ImportError:
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sys.exit(1)
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# _
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# |_ ._ _. ._ o _. |_ | _ _
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# |_ | | \/ \/ (_| | | (_| |_) | (/_ _>
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def ninja_create_env_variable(pwd_config_file):
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l_string = []
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for flag in ["FC", "FCFLAGS", "IRPF90", "IRPF90_FLAGS"]:
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str_ = "{0} = {1}".format(flag, get_compilation_option(pwd_config_file, flag))
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l_string.append(str_)
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lib_lapack = get_compilation_option(pwd_config_file, "LAPACK_LIB")
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lib_ezfio = join(qpackage_root_ezfio, "lib", "libezfio_irp.a")
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l_string.append("{0} = {1} {2}".format("LIB", lib_lapack, lib_ezfio))
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l_string.append("")
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return l_string
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# _ __ _ ___ _ _
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# |_ / |_ | / \ _ _|_ _
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# |_ /_ | _|_ \_/ o (_ | (_|
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# _|
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def get_l_module_with_ezfio_cfg():
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from os import listdir
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from os.path import isfile, join
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@ -44,10 +64,10 @@ def get_l_module_with_ezfio_cfg():
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return [join(qp_src, m) for m in listdir(qp_src) if isfile(join(qp_src, m, "EZFIO.cfg")) ]
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def get_ezfio_config():
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# Path in module
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# Path in EZFIO/config/
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# namedtuple('EZ_config', ['path_in_module', 'path_in_ezfio'])
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def get_l_ezfio_config():
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"""In $QPACKAGE_ROOT/src/module
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In EZFIO/config/
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namedtuple('EZ_config', ['path_in_module', 'path_in_ezfio'])"""
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l = []
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@ -183,18 +203,20 @@ def ninja_ezfio_config_build(l_ezfio_config):
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return l_string
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def ninja_ezfio_rule(pwd_config_file):
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def ninja_ezfio_rule():
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# Rule
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l_string = ["rule build_ezfio"]
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l_flag = []
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for flag in ["FC", "FCFLAGS", "IRPF90"]:
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str_ = "export {0}='{1}'".format(flag, get_compilation_option(pwd_config_file, flag))
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str_ = "export {0}='${0}'".format(flag)
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l_flag.append(str_)
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l_cmd = ["cd {0}".format(qpackage_root_ezfio)] + l_flag + ["make", "make Python"]
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l_string += [" command = {0}".format(" ; ".join(l_cmd))]
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l_string += [""]
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return l_string
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@ -287,7 +309,7 @@ def get_irp_dependancy(d_info_module):
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return d_irp
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def ninja_irpf90_make_rule(pwd_config_file):
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def ninja_irpf90_make_rule():
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# Rule
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l_string = ["pool irp_pool"]
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l_string += [" depth = 1"]
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@ -295,12 +317,12 @@ def ninja_irpf90_make_rule(pwd_config_file):
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l_string += ["rule build_irpf90.make"]
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flag = get_compilation_option(pwd_config_file, "IRPF90_FLAGS")
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l_flag = []
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for flag in ["FC", "FCFLAGS", "LIB", "SRC", "OBJ"]:
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str_ = "export {0}='${0}'".format(flag)
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l_flag.append(str_)
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l_cmd = ["cd $module",
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"export SRC=$src",
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"export OBJ=$obj",
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"irpf90 $include_dir irpf90_flag = {0}".format(flag)]
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l_cmd = ["cd $module"] + l_flag + ["irpf90 $include_dir $IRPF90_FLAGS"]
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l_string += [" command = {0}".format(" ; ".join(l_cmd))]
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l_string += [" pool = irp_pool"]
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@ -313,11 +335,9 @@ def ninja_irpf90_make_build(l_all_needed_molule,
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path_module,
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d_irp):
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l_creation = [join(path_module.abs,i) for i in ["irpf90.make",
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"irpf90_entities",
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"tags",
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"IRPF90_temp",
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"IRPF90_man"]]
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l_creation = [join(path_module.abs,i) for i in ["irpf90.make",
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"irpf90_entities",
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"tags"]]
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str_creation = " ".join(l_creation)
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l_irp_need = []
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@ -335,7 +355,7 @@ def ninja_irpf90_make_build(l_all_needed_molule,
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str_depend = "{0}".format(str_l_irp_need)
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# Build
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l_string = ["build {0}: build_irpf90.make {1}".format(str_creation,
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str_depend)]
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@ -346,8 +366,8 @@ def ninja_irpf90_make_build(l_all_needed_molule,
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str_src = " ".join(l_src)
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str_obj = " ".join(l_obj)
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l_string += [" src = '{0}'".format(str_src)]
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l_string += [" obj = '{0}'".format(str_obj)]
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l_string += [" SRC = {0}".format(str_src)]
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l_string += [" OBJ = {0}".format(str_obj)]
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# Option
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str_include_dir = " ".join(["-I {0}".format(m.rel) for m in l_all_needed_molule])
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@ -498,22 +518,9 @@ def get_program(path_module):
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return []
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def ninja_binary_rule(pwd_config_file):
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def ninja_binary_rule():
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l_flag = []
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for flag in ["FC", "FCFLAGS"]:
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str_ = "export {0}='{1}'".format(flag, get_compilation_option(pwd_config_file, flag))
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l_flag.append(str_)
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mkl = get_compilation_option(pwd_config_file, "LAPACK_LIB")
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ezfio = join(qpackage_root_ezfio, "lib", "libezfio_irp.a")
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str_ = "export LIB='{0} {1}'".format(mkl, ezfio)
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l_flag.append(str_)
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l_cmd = ["cd $module"] + l_flag + ["export SRC=$src",
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"export OBJ=$obj",
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"make -f irpf90.make -j 1 $binary && touch $binary"]
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l_cmd = ["cd $module", "make -f irpf90.make"]
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l_string = ["rule build_binary"]
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l_string += [" command = {0}".format(" ; ".join(l_cmd))]
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@ -524,34 +531,21 @@ def ninja_binary_rule(pwd_config_file):
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def ninja_binary_build(l_bin, path_module, l_children):
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l_src, l_obj = file_dependancy(path_module.rel)
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str_src = " ".join(l_src)
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str_obj = " ".join(l_obj)
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if not l_bin:
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return []
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# Build
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irpf90mk_path = join(path_module.abs, "irpf90.make")
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l_string = []
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l_abs_bin = [join(path_module.abs, binary) for binary in l_bin]
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for path, abs_path in zip(l_bin, l_abs_bin):
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l_string += ["build {0}: build_binary {1} {2}".format(abs_path,
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ezfio_lib,
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irpf90mk_path)]
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l_string += [" module = {0}".format(path_module.abs)]
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l_string += [" binary = {0}".format(path)]
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l_string += [" src = '{0}'".format(str_src)]
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l_string += [" obj = '{0}'".format(str_obj)]
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l_string += [""]
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str_l_abs_bin = " ".join(l_abs_bin)
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l_string = ["build {0}: build_binary {1} {2}".format(str_l_abs_bin,
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ezfio_lib,
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irpf90mk_path)]
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l_string += [" module = {0}".format(path_module.abs)]
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l_string += ["build build_all_binary_{0}: phony {1}".format(path_module.rel,
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str_l_abs_bin)]
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l_string += [""]
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@ -576,23 +570,29 @@ def ninja_build_executable_list(l_module):
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if __name__ == "__main__":
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# _
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# |_ ._ _. ._ o _. |_ | _ _
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# |_ | | \/ \/ (_| | | (_| |_) | (/_ _>
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#
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pwd_config_file = sys.argv[1]
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l_string = ninja_create_env_variable(pwd_config_file)
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# _
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# |_) | _
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# | \ |_| | (/_
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#
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l_string = ninja_ezfio_cfg_rule()
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l_string += ninja_ezfio_cfg_rule()
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l_string += ninja_symlink_rule()
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l_string += ninja_irpf90_make_rule(pwd_config_file)
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l_string += ninja_irpf90_make_rule()
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l_string += ninja_readme_rule()
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l_string += ninja_binary_rule(pwd_config_file)
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l_string += ninja_binary_rule()
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l_string += ninja_ezfio_config_rule()
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l_string += ninja_ezfio_rule(pwd_config_file)
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l_string += ninja_ezfio_rule()
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# l_string += ninja_ocaml_rule()
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@ -602,7 +602,7 @@ if __name__ == "__main__":
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# _|
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l_module_with_ezfio_cfg = get_l_module_with_ezfio_cfg()
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l_util = get_children_of_ezfio_cfg(l_module_with_ezfio_cfg)
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l_ezfio_config = get_ezfio_config()
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l_ezfio_config = get_l_ezfio_config()
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l_string += ninja_ezfio_cfg_build(l_util)
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l_string += ninja_ezfio_config_build(l_ezfio_config)
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@ -1,7 +1,7 @@
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#!/usr/bin/env python
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import os
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file = open(os.environ["QPACKAGE_ROOT"]+'/src/Determinants/H_apply_template.f','r')
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file = open(os.environ["QPACKAGE_ROOT"]+'/src/Determinants/H_apply.template.f','r')
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template = file.read()
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file.close()
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@ -170,7 +170,7 @@ if __name__ == '__main__':
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if not arguments['<NEEDED_CHILDREN_MODULES>']:
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dir_ = os.getcwd()
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path_file = os.path.join(dir_, "NEEDED_CHILDREN_MODULES")
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path_file = os.path.split(dir_)[1]
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else:
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path_file = os.path.abspath(arguments['<NEEDED_CHILDREN_MODULES>'])
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path_file = os.path.expanduser(path_file)
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@ -3,13 +3,13 @@
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implicit none
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integer :: n_pt_sup
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integer :: prim_power_l_max
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include 'constants.F'
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include 'Utils/constants.F'
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prim_power_l_max = maxval(ao_power)
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n_pt_max_integrals = 24 * prim_power_l_max + 4
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n_pt_max_i_x = 8 * prim_power_l_max
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ASSERT (n_pt_max_i_x-1 <= max_dim)
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if (n_pt_max_i_x-1 > max_dim) then
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print *, 'Increase max_dim in constants.F to ', n_pt_max_i_x-1
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print *, 'Increase max_dim in Utils/constants.F to ', n_pt_max_i_x-1
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stop 1
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endif
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END_PROVIDER
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@ -1,6 +1,6 @@
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# Define here all new external source files and objects.Don't forget to prefix the
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# object files with IRPF90_temp/
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SRC=H_apply_template.f
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SRC=
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OBJ=
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include $(QPACKAGE_ROOT)/src/Makefile.common
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@ -9,7 +9,7 @@ double precision function ao_bielec_integral(i,j,k,l)
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double precision :: I_center(3),J_center(3),K_center(3),L_center(3)
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integer :: num_i,num_j,num_k,num_l,dim1,I_power(3),J_power(3),K_power(3),L_power(3)
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double precision :: integral
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include 'constants.F'
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include 'Utils/constants.F'
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double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp
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double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq
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integer :: iorder_p(3), iorder_q(3)
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@ -115,7 +115,7 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
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double precision :: I_center(3),J_center(3),K_center(3),L_center(3)
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integer :: num_i,num_j,num_k,num_l,dim1,I_power(3),J_power(3),K_power(3),L_power(3)
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double precision :: integral
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include 'constants.F'
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include 'Utils/constants.F'
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double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp
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double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq
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integer :: iorder_p(3), iorder_q(3)
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@ -519,7 +519,7 @@ double precision function general_primitive_integral(dim, &
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! Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
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END_DOC
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integer,intent(in) :: dim
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include 'constants.F'
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include 'Utils/constants.F'
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double precision, intent(in) :: P_new(0:max_dim,3),P_center(3),fact_p,p,p_inv
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double precision, intent(in) :: Q_new(0:max_dim,3),Q_center(3),fact_q,q,q_inv
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integer, intent(in) :: iorder_p(3)
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@ -665,7 +665,7 @@ double precision function ERI(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,
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integer :: n_pt_sup
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double precision :: p,q,denom,coeff
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double precision :: I_f
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include 'constants.F'
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include 'Utils/constants.F'
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if(iand(a_x+b_x+c_x+d_x,1).eq.1.or.iand(a_y+b_y+c_y+d_y,1).eq.1.or.iand(a_z+b_z+c_z+d_z,1).eq.1)then
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ERI = 0.d0
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return
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@ -859,7 +859,7 @@ subroutine give_polynom_mult_center_x(P_center,Q_center,a_x,d_x,p,q,n_pt_in,pq_i
|
||||
integer, intent(in) :: a_x,d_x
|
||||
double precision, intent(in) :: P_center, Q_center
|
||||
double precision, intent(in) :: p,q,pq_inv,p10_1,p01_1,p10_2,p01_2,pq_inv_2
|
||||
include 'constants.F'
|
||||
include 'Utils/constants.F'
|
||||
double precision,intent(out) :: d(0:max_dim)
|
||||
double precision :: accu
|
||||
accu = 0.d0
|
||||
@ -916,7 +916,7 @@ subroutine I_x1_pol_mult(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
|
||||
! recursive function involved in the bielectronic integral
|
||||
END_DOC
|
||||
integer , intent(in) :: n_pt_in
|
||||
include 'constants.F'
|
||||
include 'Utils/constants.F'
|
||||
double precision,intent(inout) :: d(0:max_dim)
|
||||
integer,intent(inout) :: nd
|
||||
integer, intent(in) :: a,c
|
||||
@ -950,7 +950,7 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt
|
||||
! recursive function involved in the bielectronic integral
|
||||
END_DOC
|
||||
integer , intent(in) :: n_pt_in
|
||||
include 'constants.F'
|
||||
include 'Utils/constants.F'
|
||||
double precision,intent(inout) :: d(0:max_dim)
|
||||
integer,intent(inout) :: nd
|
||||
integer, intent(in) :: a,c
|
||||
@ -1036,7 +1036,7 @@ recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
|
||||
! recursive function involved in the bielectronic integral
|
||||
END_DOC
|
||||
integer , intent(in) :: n_pt_in
|
||||
include 'constants.F'
|
||||
include 'Utils/constants.F'
|
||||
double precision,intent(inout) :: d(0:max_dim)
|
||||
integer,intent(inout) :: nd
|
||||
integer, intent(in) :: c
|
||||
@ -1090,7 +1090,7 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
|
||||
! recursive function involved in the bielectronic integral
|
||||
END_DOC
|
||||
integer , intent(in) :: n_pt_in
|
||||
include 'constants.F'
|
||||
include 'Utils/constants.F'
|
||||
double precision,intent(inout) :: d(0:max_dim)
|
||||
integer,intent(inout) :: nd
|
||||
integer, intent(in) :: c
|
||||
@ -1152,7 +1152,7 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
|
||||
! recursive function involved in the bielectronic integral
|
||||
END_DOC
|
||||
integer , intent(in) :: dim
|
||||
include 'constants.F'
|
||||
include 'Utils/constants.F'
|
||||
double precision :: d(0:max_dim)
|
||||
integer,intent(inout) :: nd
|
||||
integer, intent(in) :: c
|
||||
|
||||
@ -148,7 +148,7 @@ double precision :: P_center(3)
|
||||
double precision :: d(0:n_pt_in),pouet,coeff,rho,dist,const,pouet_2,p,p_inv,factor
|
||||
double precision :: I_n_special_exact,integrate_bourrin,I_n_bibi
|
||||
double precision :: V_e_n,const_factor,dist_integral,tmp
|
||||
include 'constants.F'
|
||||
include 'Utils/constants.F'
|
||||
if ( (A_center(1)/=B_center(1)).or. &
|
||||
(A_center(2)/=B_center(2)).or. &
|
||||
(A_center(3)/=B_center(3)).or. &
|
||||
@ -351,7 +351,7 @@ recursive subroutine I_x1_pol_mult_mono_elec(a,c,R1x,R1xp,R2x,d,nd,n_pt_in)
|
||||
integer,intent(inout) :: nd
|
||||
integer, intent(in):: a,c
|
||||
double precision, intent(in) :: R1x(0:2),R1xp(0:2),R2x(0:2)
|
||||
include 'constants.F'
|
||||
include 'Utils/constants.F'
|
||||
double precision :: X(0:max_dim)
|
||||
double precision :: Y(0:max_dim)
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X, Y
|
||||
@ -417,7 +417,7 @@ end
|
||||
recursive subroutine I_x2_pol_mult_mono_elec(c,R1x,R1xp,R2x,d,nd,dim)
|
||||
implicit none
|
||||
integer , intent(in) :: dim
|
||||
include 'constants.F'
|
||||
include 'Utils/constants.F'
|
||||
double precision :: d(0:max_dim)
|
||||
integer,intent(inout) :: nd
|
||||
integer, intent(in):: c
|
||||
@ -492,7 +492,7 @@ implicit none
|
||||
double precision :: alpha
|
||||
integer :: n
|
||||
double precision :: dble_fact
|
||||
include 'constants.F'
|
||||
include 'Utils/constants.F'
|
||||
|
||||
!if(iand(n,1).eq.1)then
|
||||
! int_gaus_pol= 0.d0
|
||||
@ -521,7 +521,7 @@ double precision function V_r(n,alpha)
|
||||
implicit none
|
||||
double precision :: alpha, fact
|
||||
integer :: n
|
||||
include 'constants.F'
|
||||
include 'Utils/constants.F'
|
||||
if(iand(n,1).eq.1)then
|
||||
V_r = 0.5d0 * fact(ishft(n,-1)) / (alpha ** (ishft(n,-1) + 1))
|
||||
else
|
||||
@ -549,7 +549,7 @@ implicit none
|
||||
!! integral on "theta" with boundaries ( 0 ; pi) of [ cos(theta) **n sin(theta) **m ]
|
||||
integer :: n,m,i
|
||||
double precision :: Wallis, prod
|
||||
include 'constants.F'
|
||||
include 'Utils/constants.F'
|
||||
V_theta = 0.d0
|
||||
prod = 1.d0
|
||||
do i = 0,ishft(n,-1)-1
|
||||
@ -565,7 +565,7 @@ double precision function Wallis(n)
|
||||
implicit none
|
||||
double precision :: fact
|
||||
integer :: n,p
|
||||
include 'constants.F'
|
||||
include 'Utils/constants.F'
|
||||
if(iand(n,1).eq.0)then
|
||||
Wallis = fact(ishft(n,-1))
|
||||
Wallis = pi * fact(n) / (dble(ibset(0_8,n)) * (Wallis+Wallis)*Wallis)
|
||||
|
||||
@ -1 +1 @@
|
||||
AOs Integrals_Bielec Bitmask CAS_SD CID CID_SC2_selected CID_selected CIS CISD CISD_SC2_selected CISD_selected DDCI_selected Determinants Electrons Ezfio_files FCIdump Full_CI Generators_CAS Generators_full Hartree_Fock MOGuess Molden Integrals_Monoelec MOs MP2 MRCC Nuclei Pseudo Selectors_full Utils
|
||||
AOs Integrals_Bielec Bitmask CAS_SD CID CID_SC2_selected CID_selected CIS CISD CISD_SC2_selected CISD_selected DDCI_selected Electrons Ezfio_files FCIdump Full_CI Generators_CAS Generators_full Hartree_Fock MOGuess Molden Integrals_Monoelec MOs MP2 MRCC Nuclei Pseudo Selectors_full Utils
|
||||
@ -1,6 +1,6 @@
|
||||
# Define here all new external source files and objects.Don't forget to prefix the
|
||||
# object files with IRPF90_temp/
|
||||
SRC=perturbation_template.f
|
||||
SRC=
|
||||
OBJ=
|
||||
|
||||
include $(QPACKAGE_ROOT)/src/Makefile.common
|
||||
|
||||
@ -2,7 +2,7 @@ BEGIN_SHELL [ /usr/bin/env python ]
|
||||
from perturbation import perturbations
|
||||
import os
|
||||
|
||||
filename = os.environ["QPACKAGE_ROOT"]+"/src/Perturbation/perturbation_template.f"
|
||||
filename = os.environ["QPACKAGE_ROOT"]+"/src/Perturbation/perturbation.template.f"
|
||||
file = open(filename,'r')
|
||||
template = file.read()
|
||||
file.close()
|
||||
|
||||
Loading…
Reference in New Issue
Block a user