mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 06:05:29 -04:00
python scripts: drop empty selftest arguments
unfortunately sourcing the script does not check the AST, rendering even that part of the selftest useless (see for example tools/autotune_grid/xyz_to_vab/template_parser.py which contains syntax errors on Python 3)
This commit is contained in:
Tiziano Müller
Tiziano Müller
parent
9192da5e4c
commit
787eb39715
22 changed files with 111 additions and 200 deletions
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@ -61,9 +61,4 @@ def check_output(*popenargs, **kwargs):
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return output.decode()
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#=============================================================================
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if(len(sys.argv)==2 and sys.argv[-1]=="--selftest"):
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pass #TODO implement selftest
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else:
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main()
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#EOF
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main()
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@ -58,8 +58,4 @@ def has_main_function(fn):
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return(m != None)
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#===============================================================================
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if(len(sys.argv)==2 and sys.argv[-1]=="--selftest"):
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pass #TODO implement selftest
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else:
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main()
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#EOF
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main()
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@ -163,8 +163,4 @@ def parse_args(line):
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raise(Exception("Could not find matching parentheses"))
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#===============================================================================
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if(len(sys.argv)==2 and sys.argv[-1]=="--selftest"):
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pass #TODO implement selftest
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else:
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main()
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#EOF
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main()
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@ -114,8 +114,4 @@ def may_call_implicit(loc, routine):
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return(re.match(manifest["implicit"], routine))
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#===============================================================================
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if(len(sys.argv)==2 and sys.argv[-1]=="--selftest"):
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pass #TODO implement selftest
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else:
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main()
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#EOF
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main()
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@ -121,8 +121,4 @@ def main():
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#===============================================================================
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if(len(sys.argv)==2 and sys.argv[-1]=="--selftest"):
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pass #TODO implement selftest
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else:
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main()
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#EOF
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main()
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@ -51,9 +51,4 @@ def main():
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#===============================================================================
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if(len(sys.argv)==2 and sys.argv[-1] == "--selftest"):
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pass #TODO implement selftest
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else:
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main()
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#EOF
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main()
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@ -78,9 +78,4 @@ def main():
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open(ref_fn, "w").write(pformat(new_ref_coverage))
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#===============================================================================
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if(len(sys.argv)==2 and sys.argv[-1]=="--selftest"):
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pass #TODO implement selftest
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else:
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main()
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#EOF
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main()
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@ -623,8 +623,4 @@ def parse_plots(report_txt):
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return({'plots': plots, 'plotpoints': plotpoints})
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#===============================================================================
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if(len(sys.argv)==2 and sys.argv[-1]=="--selftest"):
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pass #TODO implement selftest
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else:
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main()
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#EOF
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main()
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@ -288,8 +288,4 @@ def parse_report(report_url):
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#===============================================================================
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if(len(sys.argv)==2 and sys.argv[-1]=="--selftest"):
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pass #TODO implement selftest
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else:
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main()
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#EOF
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main()
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@ -7,14 +7,14 @@
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# Example 1: show timings for a CP2K output
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# > diff_cp2k.py <name_file>
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# It shows the values of the timings for the MAXIMUM SELF
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# timings as extracted from the final table of timings of
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# CP2K output. The values are sorted (only values >0).
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# It shows the values of the timings for the MAXIMUM SELF
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# timings as extracted from the final table of timings of
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# CP2K output. The values are sorted (only values >0).
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# You can use the option
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# -f <1 || 2 || 3 || 4>
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# to change between AVERAGE SELF (1), MAX SELF (2), AVERAGE TOTAL (3) or MAX TOTAL (4).
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# The last line CP2K_Total refers always to the MAXIMUM TOTAL TIME.
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# There is also the possibility to filter between the SUBROUTINE names
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# There is also the possibility to filter between the SUBROUTINE names
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# by using the options:
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# -g <name> : partial comparison (similar to linux command grep)
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# -e <name> : exact comparison
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@ -23,48 +23,48 @@
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# Example 2: compare two (or more) CP2K outputs
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# > diff_cp2k.py <list of files>
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# You can use wild cards (for example *.out).
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# It shows the timings from all outputs, sorted by the values
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# of the first file, which is the reference for the comparison.
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# It also shows the relative difference (in percentage) with respect to
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# It shows the timings from all outputs, sorted by the values
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# of the first file, which is the reference for the comparison.
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# It also shows the relative difference (in percentage) with respect to
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# the reference values. Colors/bold are used to easy spot the larger discrepancies:
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# blue: smaller than reference
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# blue: smaller than reference
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# blue bold: smaller than reference > 100%
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# green: bigger than reference
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# green: bigger than reference
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# green bold: bigger than reference > 100%
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# A set of dashes "-------" are reported for SUBROUTINES that
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# are only in the reference file, while the SUBROUTINES
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# A set of dashes "-------" are reported for SUBROUTINES that
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# are only in the reference file, while the SUBROUTINES
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# that are only in the other files are reported for each file at the end.
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# You can use the option
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# You can use the option
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# -b <#>
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# to change the file used as reference (default is 1).
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# to change the file used as reference (default is 1).
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# The other options mentioned in Example 1 are still valid here.
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# It is possible to replace the SUBROUTINE names. This feature allows, for example,
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# It is possible to replace the SUBROUTINE names. This feature allows, for example,
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# to compare SUBROUTINEs with different names belonging to different files.
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# Create a file, called diff_cp2k_keys.py, where you declare
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# Create a file, called diff_cp2k_keys.py, where you declare
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# the SUBROUTINE names and their replacements, e.g.
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# special_keys={'cannon_multiply_low_rma_metroc':'cannon_multiply_low_metrocomm1' ,
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# 'cannon_multiply_low_rma':'cannon_multiply_low'}
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# In this case the SUBROUTINE with name cannon_multiply_low_rma_metroc will be
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# replaced by the name cannon_multiply_low_metrocomm1.
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# The file is automatically loaded from the local directory where
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# The file is automatically loaded from the local directory where
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# you run the script or from the home directory. Alternatively it is possible
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# to use the option
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# -k <file keys>
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# to specify a different file.
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#
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# Example 3: grep for some other values
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# As described in Example 2, create a file, called diff_cp2k_keys.py,
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# As described in Example 2, create a file, called diff_cp2k_keys.py,
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# where you declare the keywords that you want to grep from the output, e.g.
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# stats_keys={'flops total':[0],'average stack size':[1,2]}
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# The script splits the line by the keyword in two parts and reports
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# The script splits the line by the keyword in two parts and reports
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# the field at the given position of the right part.
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# The file is automatically loaded from the local directory where
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# The file is automatically loaded from the local directory where
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# you run the script or from the home directory. Alternatively it is possible
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# to use the option
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# -k <file keys>
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# to specify a different file.
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# The values will appear under "Stats report".
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#
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#
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import sys
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import argparse
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@ -100,7 +100,7 @@ def read_file(filename,field,special_keys,stats_keys):
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nline+=1
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if nline < 6: continue
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# end reading
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if "-----" in line:
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if "-----" in line:
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nline=0
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continue
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values=line.split()
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@ -170,7 +170,7 @@ def main():
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# if not file_keys is provided, then look for it in the local directory and home
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file_keys.append(os.getcwd()+'/diff_cp2k_keys.py')
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file_keys.append(os.path.expanduser('~')+'/diff_cp2k_keys.py')
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for filename in file_keys:
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try:
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module = imp.load_source('*',filename)
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@ -181,12 +181,12 @@ def main():
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print("Cannont open file keys "+filename+"!")
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print("Exit")
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sys.exit(-1)
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if args.base < 1 or args.base > len(args.file_lists):
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print("Value for -b option out-of-bounds! Allowed values are between 1 and "+str(len(args.file_lists)))
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print("Exit")
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sys.exit(-1)
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dict_values={}
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dict_stats={}
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files={}
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@ -195,14 +195,14 @@ def main():
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args.field-1,
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special_keys,
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stats_keys)
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print("===== Timings report =====")
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# sorted by first file timings
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sorted_values = sorted(dict_values[args.file_lists[args.base-1]].items(), key=operator.itemgetter(1))
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for key in sorted_values:
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# Apply filtering
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if (key[0]!="CP2K_Total" and
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if (key[0]!="CP2K_Total" and
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((len(args.grep) > 0 and any(s not in key[0] for s in args.grep)) or
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(len(args.filter) > 0 and key[0] not in args.filter))):
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continue
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@ -235,7 +235,7 @@ def main():
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sys.stdout.write(('-'*20).rjust(20))
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print("")
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print("")
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print("")
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for filename in args.file_lists:
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if filename == args.file_lists[args.base-1]:
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@ -273,8 +273,4 @@ def main():
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print("")
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#===============================================================================
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if (len(sys.argv)==2 and sys.argv[-1]=="--selftest"):
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pass #TODO implement selftest
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else:
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main()
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#EOF
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main()
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@ -2,7 +2,7 @@
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# author: Ole Schuett
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function run_selftests {
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function run_tests {
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PYTHON=$1
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SCRIPTS=$2
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BASEDIR=$(pwd)
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@ -19,7 +19,7 @@ function run_selftests {
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echo "Selftesting $i"
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cd "$(dirname "$i")"
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SCRIPT=$(basename "$i")
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if ! $PYTHON -B "./${SCRIPT}" --selftest ; then
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if ! $PYTHON -B "./${SCRIPT}" ; then
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echo "Selftest of $i failed"
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ERRORS=$((ERRORS+1))
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fi
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@ -38,22 +38,20 @@ ALL_TEST_SCRIPTS=$(find ./src/ ./tools/ -name "*_test.py" -executable)
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ESSENTIAL_TEST_SCRIPTS=$(find ./tools/build_utils -name "*_test.py" -executable)
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# python 2.6
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run_selftests python2.6 "${ESSENTIAL_SCRIPTS}"
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run_tests python2.6 "${ESSENTIAL_TEST_SCRIPTS}"
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# python 2.7
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run_selftests python2.7 "${ALL_SCRIPTS}"
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run_tests python2.7 "${ALL_TEST_SCRIPTS}"
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# python 3.x
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run_selftests python3 "${ALL_SCRIPTS}"
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run_tests python3 "${ALL_TEST_SCRIPTS}"
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# print report
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NUM_SCRIPTS=$(echo "${ALL_SCRIPTS}" | wc -w)
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NUM_TEST_SCRIPTS=$(echo "${ALL_TEST_SCRIPTS}" | wc -w)
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echo ""
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echo "Summary: Checked ${NUM_SCRIPTS} Python scripts, found ${ERRORS} errors."
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echo "Summary: Run ${NUM_TEST_SCRIPTS} Python test scripts, found ${ERRORS} errors."
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if [ $ERRORS == 0 ]; then
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echo "Status: OK"
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else
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echo "Status: FAILED"
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fi
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#EOF
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@ -55,8 +55,4 @@ def check(fn):
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#===============================================================================
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if(len(sys.argv)==2 and sys.argv[-1]=="--selftest"):
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pass #TODO implement selftest
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else:
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main()
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#EOF
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main()
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@ -51,8 +51,4 @@ def check(fn):
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#===============================================================================
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if(len(sys.argv)==2 and sys.argv[-1]=="--selftest"):
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pass #TODO implement selftest
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else:
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main()
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#EOF
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main()
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@ -144,9 +144,4 @@ def parse_file(fn):
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return({"mod":mods, "use":uses, "pub":publics})
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#===============================================================================
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if(len(sys.argv)==2 and sys.argv[-1]=="--selftest"):
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pass #TODO implement selftest
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else:
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main()
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#EOF
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main()
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@ -64,8 +64,4 @@ def gen_povray():
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#-------------------------------------------------------------------------------
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if(len(sys.argv)==2 and sys.argv[-1]=="--selftest"):
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pass #TODO implement selftest
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else:
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main()
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#EOF
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main()
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@ -47,8 +47,4 @@ def main():
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print("Wrote "+fn_out)
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#===============================================================================
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if(len(sys.argv)==2 and sys.argv[-1]=="--selftest"):
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pass #TODO implement selftest
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else:
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main()
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#EOF
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main()
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@ -147,7 +147,7 @@ code="""
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#D1 * t167 + 0.985880D0 * t170
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t173 = 0.1D1 / t23
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t174 = t172 * t173
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cg6 = -0.1328829340D-1 * rsrhoa * t24 + 0.9999999999D0 * t162 *
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cg6 = -0.1328829340D-1 * rsrhoa * t24 + 0.9999999999D0 * t162 *
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#t174
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t179 = t33 ** 2
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t180 = 0.1D1 / t179
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@ -156,7 +156,7 @@ code="""
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#D1 * t167 + 0.1250340D1 * t170
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t187 = 0.1D1 / t36
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t188 = t186 * t187
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cg27 = -0.638837320D-2 * rsrhoa * t37 + 0.1000000000D1 * t181 *
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cg27 = -0.638837320D-2 * rsrhoa * t37 + 0.1000000000D1 * t181 *
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#t188
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t193 = t46 ** 2
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t194 = 0.1D1 / t193
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@ -180,7 +180,7 @@ code="""
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t221 = t70 * frhoa
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t223 = t213 * cg10
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t225 = 0.4D1 * t71 * t223
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cg59 = cg6 + t209 * t68 + t211 * t68 - t217 + t219 * t66 + t221
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cg59 = cg6 + t209 * t68 + t211 * t68 - t217 + t219 * t66 + t221
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#* t66 + t225
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t226 = 0.1D1 / t57
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t228 = 0.1D1 / t60
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@ -240,7 +240,7 @@ code="""
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t315 = 0.1D1 / t313 * mu
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cg72 = 0.2000000001D1 * t315 * cg58 * cg44
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t319 = rhoa * cg78
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exc_rhoa = cg81 * cg25 + t319 * cg25 + t129 * cg72 + cg37 + rho
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exc_rhoa = cg81 * cg25 + t319 * cg25 + t129 * cg72 + cg37 + rho
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#* cg40
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cg24 = -t2 - t151
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rsrhob = rsrhoa
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@ -255,7 +255,7 @@ code="""
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t343 = 0.7059450000D1 * t326 + 0.61977D1 * rsrhob + 0.5049300000
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#D1 * t329 + 0.1250340D1 * t331
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t344 = t343 * t187
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cg83 = -0.638837320D-2 * rsrhob * t37 + 0.1000000000D1 * t181 *
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cg83 = -0.638837320D-2 * rsrhob * t37 + 0.1000000000D1 * t181 *
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#t344
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t353 = 0.5178500000D1 * t326 + 0.36231D1 * rsrhob + 0.1320390000
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#D1 * t329 + 0.993420D0 * t331
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@ -308,7 +308,7 @@ code="""
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t436 = 0.1D1 / t434 * mu
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cg42 = 0.2000000001D1 * t436 * cg84 * cg8
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t440 = rhob * cg69
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exc_rhob = cg32 * cg20 + t440 * cg20 + t145 * cg42 + cg37 + rho
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exc_rhob = cg32 * cg20 + t440 * cg20 + t145 * cg42 + cg37 + rho
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#* cg28
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t445 = t84 * t86
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cg86 = t445 * t2 / 0.2D1
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@ -330,7 +330,7 @@ code="""
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t475 = t1 * t474
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cg82 = -0.2D1 * t150 + 0.2D1 * t475
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t480 = t149 ** 2
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cg45 = -dble(t6) / t152 / t8 * t76 / t480 / 0.18D2 + dble(t6) *
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cg45 = -dble(t6) / t152 / t8 * t76 / t480 / 0.18D2 + dble(t6) *
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#t154 * t474 / 0.6D1
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t490 = rsrhoa * t161
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t495 = t12 / t160 / t20
|
||||
|
|
@ -347,7 +347,7 @@ code="""
|
|||
t521 = t23 ** 2
|
||||
t522 = 0.1D1 / t521
|
||||
cg77 = -0.1328829340D-1 * cg45 * t24 + 0.4274000000D0 * t490 * t
|
||||
#174 - 0.2000000000D1 * t495 * t496 * t173 + 0.9999999999D0 * t162
|
||||
#174 - 0.2000000000D1 * t495 * t496 * t173 + 0.9999999999D0 * t162
|
||||
#* (-0.1898925000D1 * t502 + 0.3797850000D1 * t504 + 0.35876D1 * cg
|
||||
#45 + 0.1228650000D1 * t507 + 0.2457300000D1 * t509 + 0.9858800D0 *
|
||||
# t501 + 0.985880D0 * t512) * t173 + 0.1608182432D2 * t520 * t496 *
|
||||
|
|
@ -382,28 +382,28 @@ code="""
|
|||
t640 = t633 * f
|
||||
t643 = t70 * f1rhoa
|
||||
t652 = -0.4D1 * t63 * t214 * cg82 + (-0.638837320D-2 * cg45 * t3
|
||||
#7 + 0.4109600000D0 * t528 * t188 - 0.2000000000D1 * t533 * t534 *
|
||||
#7 + 0.4109600000D0 * t528 * t188 - 0.2000000000D1 * t533 * t534 *
|
||||
#t187 + 0.1000000000D1 * t181 * (-0.3529725000D1 * t502 + 0.7059450
|
||||
#000D1 * t504 + 0.61977D1 * cg45 + 0.2524650000D1 * t507 + 0.504930
|
||||
#0000D1 * t509 + 0.12503400D1 * t501 + 0.1250340D1 * t512) * t187 +
|
||||
# 0.3216468318D2 * t551 * t534 * t553 - cg77) * f * t66 + t218 * f1
|
||||
#rhoa * t66 + 0.4D1 * t219 * t223 + t633 * frhoa * t66 + t70 * cg63
|
||||
# * t66 + 0.4D1 * t221 * t223 + 0.4D1 * t640 * t223 + 0.4D1 * t643
|
||||
# * t66 + 0.4D1 * t221 * t223 + 0.4D1 * t640 * t223 + 0.4D1 * t643
|
||||
#* t223 + 0.12D2 * t71 * t65 * t589 + 0.4D1 * t71 * t213 * cg82
|
||||
cg75 = cg77 + (0.375735750D-1 * cg45 * t50 - 0.2225000000D0 * t5
|
||||
#59 * t202 + 0.2000000000D1 * t564 * t565 * t201 - 0.9999999999D0 *
|
||||
# t195 * (-0.2589250000D1 * t502 + 0.5178500000D1 * t504 + 0.36231D
|
||||
#1 * cg45 + 0.6601950000D0 * t507 + 0.1320390000D1 * t509 + 0.99342
|
||||
#00D0 * t501 + 0.993420D0 * t512) * t201 - 0.2960857464D1 * t582 *
|
||||
#00D0 * t501 + 0.993420D0 * t512) * t201 - 0.2960857464D1 * t582 *
|
||||
#t565 * t584) * f * t68 + cg93 * f1rhoa * t68 - 0.4D1 * t209 * t215
|
||||
# + cg14 * frhoa * t68 + cg62 * cg63 * t68 - 0.4D1 * t211 * t215 -
|
||||
#0.4D1 * t612 * t215 - 0.4D1 * t615 * t215 - 0.12D2 * t63 * t618 *
|
||||
# + cg14 * frhoa * t68 + cg62 * cg63 * t68 - 0.4D1 * t211 * t215 -
|
||||
#0.4D1 * t612 * t215 - 0.4D1 * t615 * t215 - 0.12D2 * t63 * t618 *
|
||||
#t589 + t652
|
||||
cg76 = cg21 + t612 * t68 + t615 * t68 - t217 + t640 * t66 + t643
|
||||
# * t66 + t225
|
||||
t657 = 0.1D1 / t58
|
||||
t662 = 0.1D1 / t61
|
||||
cg30 = -t657 * t589 / 0.9D1 + t226 * cg82 / 0.3D1 - t662 * t589
|
||||
cg30 = -t657 * t589 / 0.9D1 + t226 * cg82 / 0.3D1 - t662 * t589
|
||||
#/ 0.9D1 - t228 * cg82 / 0.3D1
|
||||
cg60 = cg18
|
||||
t670 = t75 ** 2
|
||||
|
|
@ -420,12 +420,12 @@ code="""
|
|||
t705 = t242 * t150
|
||||
t708 = t85 * t705 * cg55 / 0.2D1
|
||||
t719 = t85 * t86 * t474
|
||||
cg49 = t682 * t683 * cg60 + t686 * t683 * cg34 / 0.2D1 + t692 -
|
||||
cg49 = t682 * t683 * cg60 + t686 * t683 * cg34 / 0.2D1 + t692 -
|
||||
#t238 * t87 * cg30 / 0.2D1 + t686 * t696 * cg60 / 0.2D1 + t702 * t6
|
||||
#96 * cg34 + t708 - t85 * t243 * (-t674 * t675 * t76 / 0.2D1 + t235
|
||||
# * cg87 * t7) / 0.2D1 + t238 * t246 * cg60 / 0.2D1 + t85 * t705 *
|
||||
# * cg87 * t7) / 0.2D1 + t238 * t246 * cg60 / 0.2D1 + t85 * t705 *
|
||||
#cg34 / 0.2D1 + t719
|
||||
t1rhoa = -t238 * t87 * cg60 / 0.2D1 - t85 * t243 * cg34 / 0.2D1
|
||||
t1rhoa = -t238 * t87 * cg60 / 0.2D1 - t85 * t243 * cg34 / 0.2D1
|
||||
#- t247 / 0.2D1
|
||||
t727 = t89 / t249 / t96
|
||||
t728 = t95 ** 2
|
||||
|
|
@ -465,7 +465,7 @@ code="""
|
|||
t846 = t845 * t289
|
||||
t853 = A * t285
|
||||
t862 = t104 * t100
|
||||
t868 = t815 + t818 + t821 + t824 + t826 + 0.2D1 * A1rhoa * t105
|
||||
t868 = t815 + t818 + t821 + t824 + t826 + 0.2D1 * A1rhoa * t105
|
||||
#* Arhoa + 0.8D1 * t853 * Arhoa * t1rhoa + 0.2D1 * t282 * cg67 + 0.
|
||||
#8D1 * t853 * trhoa * A1rhoa + 0.12D2 * t862 * trhoa * t1rhoa + 0.4
|
||||
#D1 * t286 * cg49
|
||||
|
|
@ -473,7 +473,7 @@ code="""
|
|||
#76 * trhoa - 0.133450D0 * t804 * t805 * t783 + 0.133450D0 * t267 *
|
||||
# t109 * cg49 + 0.133450D0 * t267 * t276 * t1rhoa + 0.66725D-1 * t1
|
||||
#01 * (t815 + t818 + t821 + t824 + t826) * t108 - 0.66725D-1 * t101
|
||||
# * t831 * t783 - 0.133450D0 * t804 * t835 * t1rhoa - 0.66725D-1 *
|
||||
# * t831 * t783 - 0.133450D0 * t804 * t835 * t1rhoa - 0.66725D-1 *
|
||||
#t101 * t775 * t280 * t289 + 0.133450D0 * t843 * t846 * t783 - 0.66
|
||||
#725D-1 * t101 * t281 * t868
|
||||
t875 = t112 ** 2
|
||||
|
|
@ -487,12 +487,12 @@ code="""
|
|||
t909 = 0.1D1 / t313 / t126 * t908
|
||||
t910 = t123 * cg44
|
||||
cg65 = 0.2000000001D1 * t315 * cg58 * cg52
|
||||
exc_rhoa_rhoa = cg26 * cg25 + cg81 * cg65 + cg78 * cg25 - 0.3D1
|
||||
exc_rhoa_rhoa = cg26 * cg25 + cg81 * cg65 + cg78 * cg25 - 0.3D1
|
||||
#/ 0.4D1 * rhoa * t7 * cg47 * cg25 + t319 * cg65 + cg81 * cg72 + rh
|
||||
#oa * cg26 * cg72 + t129 * (-0.9950248765D1 * t909 * t910 * cg52 +
|
||||
#oa * cg26 * cg72 + t129 * (-0.9950248765D1 * t909 * t910 * cg52 +
|
||||
#0.2000000001D1 * t315 * cg52 * cg44 + 0.2000000001D1 * t315 * cg58
|
||||
# * (cg0 / t304 / cg54 * t121 * t895 + t306 * t310 * cg7 - t306 * t
|
||||
#121 * cg47 / 0.2D1 + t120 / t309 / rhoa)) + cg76 + 0.3D1 * t263 *
|
||||
#121 * cg47 / 0.2D1 + t120 / t309 / rhoa)) + cg76 + 0.3D1 * t263 *
|
||||
#t113 * cg60 + t99 * t788 + cg40 + rho * (cg75 + 0.6D1 * t765 * t26
|
||||
#4 * cg60 + 0.3D1 * t263 * t788 * cg18 + 0.3D1 * t263 * t113 * cg30
|
||||
# + 0.3D1 * t263 * t295 * cg60 + t99 * t872 * t294 - t99 * t877 * t
|
||||
|
|
@ -507,7 +507,7 @@ code="""
|
|||
t954 = rsrhoa * rsrhob
|
||||
t956 = t169 * cg56
|
||||
cg73 = -0.1328829340D-1 * cg56 * t24 + 0.2137000000D0 * t490 * t
|
||||
#334 + 0.2137000000D0 * t938 * t174 - 0.2000000000D1 * t495 * t174
|
||||
#334 + 0.2137000000D0 * t938 * t174 - 0.2000000000D1 * t495 * t174
|
||||
#* t333 + 0.9999999999D0 * t162 * (-0.1898925000D1 * t945 + 0.37978
|
||||
#50000D1 * t947 + 0.35876D1 * cg56 + 0.1228650000D1 * t950 + 0.2457
|
||||
#300000D1 * t952 + 0.9858800D0 * t954 + 0.985880D0 * t956) * t173 +
|
||||
|
|
@ -521,30 +521,30 @@ code="""
|
|||
t1074 = -0.4D1 * t63 * t214 * cg23 + (-0.638837320D-2 * cg56 * t
|
||||
#37 + 0.2054800000D0 * t528 * t344 + 0.2054800000D0 * t970 * t188 -
|
||||
# 0.2000000000D1 * t533 * t188 * t343 + 0.1000000000D1 * t181 * (-0
|
||||
#.3529725000D1 * t945 + 0.7059450000D1 * t947 + 0.61977D1 * cg56 +
|
||||
#.3529725000D1 * t945 + 0.7059450000D1 * t947 + 0.61977D1 * cg56 +
|
||||
#0.2524650000D1 * t950 + 0.5049300000D1 * t952 + 0.12503400D1 * t95
|
||||
#4 + 0.1250340D1 * t956) * t187 + 0.3216468318D2 * t551 * t186 * t5
|
||||
#53 * t343 - cg73) * f * t66 + t218 * frhob * t66 + 0.4D1 * t219 *
|
||||
#53 * t343 - cg73) * f * t66 + t218 * frhob * t66 + 0.4D1 * t219 *
|
||||
#t373 + t368 * frhoa * t66 + t70 * cg22 * t66 + 0.4D1 * t221 * t373
|
||||
# + 0.4D1 * t369 * t223 + 0.4D1 * t371 * t223 + 0.12D2 * t71 * t104
|
||||
#5 + 0.4D1 * t71 * t213 * cg23
|
||||
cg11 = cg73 + (0.375735750D-1 * cg56 * t50 - 0.1112500000D0 * t5
|
||||
#59 * t354 - 0.1112500000D0 * t995 * t202 + 0.2000000000D1 * t564 *
|
||||
# t202 * t353 - 0.9999999999D0 * t195 * (-0.2589250000D1 * t945 + 0
|
||||
#.5178500000D1 * t947 + 0.36231D1 * cg56 + 0.6601950000D0 * t950 +
|
||||
#0.1320390000D1 * t952 + 0.9934200D0 * t954 + 0.993420D0 * t956) *
|
||||
#.5178500000D1 * t947 + 0.36231D1 * cg56 + 0.6601950000D0 * t950 +
|
||||
#0.1320390000D1 * t952 + 0.9934200D0 * t954 + 0.993420D0 * t956) *
|
||||
#t201 - 0.2960857464D1 * t582 * t200 * t584 * t353) * f * t68 + cg9
|
||||
#3 * frhob * t68 - 0.4D1 * t209 * t365 + cg50 * frhoa * t68 + cg62
|
||||
#3 * frhob * t68 - 0.4D1 * t209 * t365 + cg50 * frhoa * t68 + cg62
|
||||
#* cg22 * t68 - 0.4D1 * t211 * t365 - 0.4D1 * t361 * t215 - 0.4D1 *
|
||||
# t363 * t215 - 0.12D2 * t63 * t64 * t1045 + t1074
|
||||
cg68 = -t657 * cg10 * cg24 / 0.9D1 + t226 * cg23 / 0.3D1 - t662
|
||||
cg68 = -t657 * cg10 * cg24 / 0.9D1 + t226 * cg23 / 0.3D1 - t662
|
||||
#* cg10 * cg24 / 0.9D1 - t228 * cg23 / 0.3D1
|
||||
cg15 = cg87
|
||||
t1109 = t238 * t246 * cg38 / 0.2D1
|
||||
t1112 = t85 * t705 * cg80 / 0.2D1
|
||||
cg61 = t682 * t683 * cg38 + t686 * t683 * cg80 / 0.2D1 + t692 -
|
||||
cg61 = t682 * t683 * cg38 + t686 * t683 * cg80 / 0.2D1 + t692 -
|
||||
#t238 * t87 * cg68 / 0.2D1 + t686 * t696 * cg38 / 0.2D1 + t702 * t6
|
||||
#96 * cg80 + t708 - t85 * t243 * (-t674 * cg3 * t76 * cg36 / 0.2D1
|
||||
#96 * cg80 + t708 - t85 * t243 * (-t674 * cg3 * t76 * cg36 / 0.2D1
|
||||
#+ t235 * cg15 * t7) / 0.2D1 + t1109 + t1112 + t719
|
||||
cg33 = 0.133450D0 * t727 * t729 * t390 - 0.66725D-1 * t251 * (-c
|
||||
#g11 * t89 * t93 + 0.3D1 * t252 * t387 + 0.3D1 * t385 * t256 - 0.12
|
||||
|
|
@ -557,18 +557,18 @@ code="""
|
|||
t1171 = 0.2D1 * A * trhob * trhoa
|
||||
t1173 = 0.2D1 * t272 * cg61
|
||||
t1184 = t403 * t280
|
||||
t1207 = t1163 + t1165 + t1168 + t1171 + t1173 + 0.2D1 * Arhob *
|
||||
#t105 * Arhoa + 0.8D1 * t853 * Arhoa * trhob + 0.2D1 * t282 * cg33
|
||||
t1207 = t1163 + t1165 + t1168 + t1171 + t1173 + 0.2D1 * Arhob *
|
||||
#t105 * Arhoa + 0.8D1 * t853 * Arhoa * trhob + 0.2D1 * t282 * cg33
|
||||
#+ 0.8D1 * t853 * trhoa * Arhob + 0.12D2 * t862 * trhoa * trhob + 0
|
||||
#.4D1 * t286 * cg61
|
||||
t1211 = 0.133450D0 * t89 * trhob * t268 + 0.133450D0 * t267 * t4
|
||||
#04 * trhoa - 0.133450D0 * t804 * t805 * t411 + 0.133450D0 * t267 *
|
||||
# t109 * cg61 + 0.133450D0 * t267 * t276 * trhob + 0.66725D-1 * t10
|
||||
#1 * (t1163 + t1165 + t1168 + t1171 + t1173) * t108 - 0.66725D-1 *
|
||||
#1 * (t1163 + t1165 + t1168 + t1171 + t1173) * t108 - 0.66725D-1 *
|
||||
#t101 * t831 * t411 - 0.133450D0 * t804 * t835 * trhob - 0.66725D-1
|
||||
# * t101 * t1184 * t289 + 0.133450D0 * t843 * t846 * t411 - 0.66725
|
||||
#D-1 * t101 * t281 * t1207
|
||||
exc_rhoa_rhob = cg28 + cg40 + rho * (cg11 + 0.6D1 * t765 * t264
|
||||
exc_rhoa_rhob = cg28 + cg40 + rho * (cg11 + 0.6D1 * t765 * t264
|
||||
#* cg38 + 0.3D1 * t263 * t416 * cg18 + 0.3D1 * t263 * t113 * cg68 +
|
||||
# 0.3D1 * t263 * t295 * cg38 + t99 * t1211 * t294 - t99 * t877 * t4
|
||||
#15)
|
||||
|
|
@ -602,20 +602,20 @@ code="""
|
|||
t1339 = t1332 * f
|
||||
t1342 = t70 * f1rhob
|
||||
t1351 = -0.4D1 * t63 * t214 * cg16 + (-0.638837320D-2 * cg57 * t
|
||||
#37 + 0.4109600000D0 * t970 * t344 - 0.2000000000D1 * t533 * t1250
|
||||
#37 + 0.4109600000D0 * t970 * t344 - 0.2000000000D1 * t533 * t1250
|
||||
#* t187 + 0.1000000000D1 * t181 * (-0.3529725000D1 * t1227 + 0.7059
|
||||
#450000D1 * t1229 + 0.61977D1 * cg57 + 0.2524650000D1 * t1232 + 0.5
|
||||
#049300000D1 * t1234 + 0.12503400D1 * t1226 + 0.1250340D1 * t1237)
|
||||
#* t187 + 0.3216468318D2 * t551 * t1250 * t553 - cg66) * f * t66 +
|
||||
#t368 * f1rhob * t66 + 0.4D1 * t369 * t373 + t1332 * frhob * t66 +
|
||||
#049300000D1 * t1234 + 0.12503400D1 * t1226 + 0.1250340D1 * t1237)
|
||||
#* t187 + 0.3216468318D2 * t551 * t1250 * t553 - cg66) * f * t66 +
|
||||
#t368 * f1rhob * t66 + 0.4D1 * t369 * t373 + t1332 * frhob * t66 +
|
||||
#t70 * cg70 * t66 + 0.4D1 * t371 * t373 + 0.4D1 * t1339 * t373 + 0.
|
||||
#4D1 * t1342 * t373 + 0.12D2 * t71 * t65 * t1290 + 0.4D1 * t71 * t2
|
||||
#13 * cg16
|
||||
cg79 = cg66 + (0.375735750D-1 * cg57 * t50 - 0.2225000000D0 * t9
|
||||
#95 * t354 + 0.2000000000D1 * t564 * t1272 * t201 - 0.9999999999D0
|
||||
#95 * t354 + 0.2000000000D1 * t564 * t1272 * t201 - 0.9999999999D0
|
||||
#* t195 * (-0.2589250000D1 * t1227 + 0.5178500000D1 * t1229 + 0.362
|
||||
#31D1 * cg57 + 0.6601950000D0 * t1232 + 0.1320390000D1 * t1234 + 0.
|
||||
#9934200D0 * t1226 + 0.993420D0 * t1237) * t201 - 0.2960857464D1 *
|
||||
#9934200D0 * t1226 + 0.993420D0 * t1237) * t201 - 0.2960857464D1 *
|
||||
#t582 * t1272 * t584) * f * t68 + cg50 * f1rhob * t68 - 0.4D1 * t36
|
||||
#1 * t365 + cg85 * frhob * t68 + cg62 * cg70 * t68 - 0.4D1 * t363 *
|
||||
# t365 - 0.4D1 * t1312 * t365 - 0.4D1 * t1315 * t365 - 0.12D2 * t63
|
||||
|
|
@ -630,11 +630,11 @@ code="""
|
|||
t1370 = t2 * cg38
|
||||
t1379 = t2 * cg80
|
||||
cg31 = t682 * t1370 * cg17 + t686 * t1370 * cg43 / 0.2D1 + t1109
|
||||
# - t238 * t87 * cg71 / 0.2D1 + t686 * t1379 * cg17 / 0.2D1 + t702
|
||||
# - t238 * t87 * cg71 / 0.2D1 + t686 * t1379 * cg17 / 0.2D1 + t702
|
||||
#* t1379 * cg43 + t1112 - t85 * t243 * (-t674 * t1364 * t76 / 0.2D1
|
||||
# + t235 * cg15 * t7) / 0.2D1 + t238 * t246 * cg17 / 0.2D1 + t85 *
|
||||
# + t235 * cg15 * t7) / 0.2D1 + t238 * t246 * cg17 / 0.2D1 + t85 *
|
||||
#t705 * cg43 / 0.2D1 + t719
|
||||
t1rhob = -t238 * t87 * cg17 / 0.2D1 - t85 * t243 * cg43 / 0.2D1
|
||||
t1rhob = -t238 * t87 * cg17 / 0.2D1 - t85 * t243 * cg43 / 0.2D1
|
||||
#- t247 / 0.2D1
|
||||
t1400 = cg13 * t89
|
||||
t1402 = t255 * cg17
|
||||
|
|
@ -650,7 +650,7 @@ code="""
|
|||
t1443 = t1442 * t108
|
||||
t1450 = t1439 + t1441 + 0.2D1 * t282 * A1rhob + 0.4D1 * t286 * t
|
||||
#1rhob
|
||||
t1454 = 0.133450D0 * t267 * t109 * t1rhob + 0.66725D-1 * t101 *
|
||||
t1454 = 0.133450D0 * t267 * t109 * t1rhob + 0.66725D-1 * t101 *
|
||||
#t1443 - 0.66725D-1 * t101 * t281 * t1450
|
||||
t1455 = t1454 * t294
|
||||
t1471 = t280 * trhob
|
||||
|
|
@ -667,7 +667,7 @@ code="""
|
|||
# + 0.4D1 * t286 * cg31
|
||||
t1531 = 0.133450D0 * t89 * t1rhob * t397 + 0.133450D0 * t267 * t
|
||||
#1443 * trhob - 0.133450D0 * t804 * t1471 * t1450 + 0.133450D0 * t2
|
||||
#67 * t109 * cg31 + 0.133450D0 * t267 * t404 * t1rhob + 0.66725D-1
|
||||
#67 * t109 * cg31 + 0.133450D0 * t267 * t404 * t1rhob + 0.66725D-1
|
||||
#* t101 * (t1481 + t1483 + t1486 + t1489 + t1491) * t108 - 0.66725D
|
||||
#-1 * t101 * t1184 * t1450 - 0.133450D0 * t804 * t1499 * t1rhob - 0
|
||||
#.66725D-1 * t101 * t1442 * t280 * t411 + 0.133450D0 * t843 * t1507
|
||||
|
|
@ -680,14 +680,14 @@ code="""
|
|||
t1565 = 0.1D1 / t434 / t142 * t908
|
||||
t1566 = t139 * cg8
|
||||
cg92 = 0.2000000001D1 * t436 * cg84 * cg88
|
||||
exc_rhob_rhob = cg90 * cg20 + cg32 * cg92 + cg69 * cg20 - 0.3D1
|
||||
exc_rhob_rhob = cg90 * cg20 + cg32 * cg92 + cg69 * cg20 - 0.3D1
|
||||
#/ 0.4D1 * rhob * t7 * cg89 * cg20 + t440 * cg92 + cg32 * cg42 + rh
|
||||
#ob * cg90 * cg42 + t145 * (-0.9950248765D1 * t1565 * t1566 * cg88
|
||||
#ob * cg90 * cg42 + t145 * (-0.9950248765D1 * t1565 * t1566 * cg88
|
||||
#+ 0.2000000001D1 * t436 * cg88 * cg8 + 0.2000000001D1 * t436 * cg8
|
||||
#4 * (cg1 / t425 / cg19 * t137 * t1552 + t427 * t431 * cg2 - t427 *
|
||||
# t137 * cg89 / 0.2D1 + t136 / t430 / rhob)) + cg13 + 0.3D1 * t263
|
||||
#* t113 * cg17 + t99 * t1455 + cg28 + rho * (cg79 + 0.6D1 * t765 *
|
||||
#t394 * cg17 + 0.3D1 * t263 * t1455 * cg38 + 0.3D1 * t263 * t113 *
|
||||
# t137 * cg89 / 0.2D1 + t136 / t430 / rhob)) + cg13 + 0.3D1 * t263
|
||||
#* t113 * cg17 + t99 * t1455 + cg28 + rho * (cg79 + 0.6D1 * t765 *
|
||||
#t394 * cg17 + 0.3D1 * t263 * t1455 * cg38 + 0.3D1 * t263 * t113 *
|
||||
#cg71 + 0.3D1 * t263 * t416 * cg17 + t99 * t1531 * t294 - t99 * t15
|
||||
#34 * t1454)
|
||||
t1590 = t237 * t86
|
||||
|
|
@ -712,9 +712,9 @@ code="""
|
|||
# * t281 * (0.2D1 * t1616 + 0.2D1 * t1617 + 0.2D1 * t1618 + 0.8D1 *
|
||||
# t853 * Arhoa * cg86 + 0.12D2 * t862 * trhoa * cg86 + 0.4D1 * t286
|
||||
# * cg91)
|
||||
exc_rhoa_norm_drho = cg48 + rho * (0.3D1 * t263 * t464 * cg18 +
|
||||
exc_rhoa_norm_drho = cg48 + rho * (0.3D1 * t263 * t464 * cg18 +
|
||||
#t99 * t1651 * t294 - t99 * t877 * t463)
|
||||
cg64 = -t1590 * t1370 / 0.2D1 - t1592 * t1379 / 0.2D1 - t1594 /
|
||||
cg64 = -t1590 * t1370 / 0.2D1 - t1592 * t1379 / 0.2D1 - t1594 /
|
||||
#0.2D1
|
||||
t1677 = t1166 * cg86
|
||||
t1678 = t451 * trhob
|
||||
|
|
@ -722,14 +722,14 @@ code="""
|
|||
t1688 = t1499 * cg86
|
||||
t1711 = 0.133450D0 * t1599 * t397 + 0.266900D0 * t1602 * t1603 *
|
||||
# trhob - 0.133450D0 * t804 * t1471 * t459 + 0.133450D0 * t267 * t1
|
||||
#09 * cg64 + 0.133450D0 * t267 * t404 * cg86 + 0.66725D-1 * t101 *
|
||||
#09 * cg64 + 0.133450D0 * t267 * t404 * cg86 + 0.66725D-1 * t101 *
|
||||
#(0.2D1 * t1677 + 0.2D1 * t1678 + 0.2D1 * t1679) * t108 - 0.66725D-
|
||||
#1 * t101 * t1184 * t459 - 0.133450D0 * t804 * t1688 - 0.133450D0 *
|
||||
# t1630 * t1688 + 0.133450D0 * t843 * t1507 * t459 - 0.66725D-1 * t
|
||||
#101 * t281 * (0.2D1 * t1677 + 0.2D1 * t1678 + 0.2D1 * t1679 + 0.8D
|
||||
#1 * t853 * Arhob * cg86 + 0.12D2 * t862 * trhob * cg86 + 0.4D1 * t
|
||||
#286 * cg64)
|
||||
exc_rhob_norm_drho = cg48 + rho * (0.3D1 * t263 * t464 * cg38 +
|
||||
exc_rhob_norm_drho = cg48 + rho * (0.3D1 * t263 * t464 * cg38 +
|
||||
#t99 * t1711 * t294 - t99 * t1534 * t463)
|
||||
t1717 = cg86 ** 2
|
||||
t1721 = A * t1717
|
||||
|
|
@ -749,7 +749,7 @@ code="""
|
|||
exc_norm_drhoa_norm_drhoa = t129 * (-0.9950248765D1 * t909 * t12
|
||||
#3 * t1766 + 0.2000000001D1 * t315 * t1766)
|
||||
exc_rhob_norm_drhob = cg32 * cg39 + t440 * cg39 + t145 * (-0.995
|
||||
#0248765D1 * t1565 * t1566 * cg74 + 0.2000000001D1 * t436 * cg74 *
|
||||
#0248765D1 * t1565 * t1566 * cg74 + 0.2000000001D1 * t436 * cg74 *
|
||||
#cg8 + 0.2000000001D1 * t436 * cg84 * (-t426 * t137 * cg2 / 0.2D1 -
|
||||
# t135 * t431 / 0.2D1))
|
||||
t1790 = cg74 ** 2
|
||||
|
|
@ -799,6 +799,4 @@ if __name__=="__main__":
|
|||
output = maple2f90(code,replacements)
|
||||
|
||||
# print output unless we are selftesting
|
||||
if(len(sys.argv)!=2 or sys.argv[-1]!="--selftest"):
|
||||
print(output)
|
||||
#EOF
|
||||
print(output)
|
||||
|
|
|
|||
|
|
@ -4,9 +4,6 @@ import re
|
|||
import sys
|
||||
import os.path
|
||||
|
||||
if(len(sys.argv)==2 and sys.argv[-1]=="--selftest"):
|
||||
sys.exit(0)
|
||||
|
||||
# 1) parse data #
|
||||
#################
|
||||
|
||||
|
|
|
|||
|
|
@ -268,9 +268,4 @@ def error(msg):
|
|||
|
||||
|
||||
#=============================================================================
|
||||
if(len(sys.argv)==2 and sys.argv[-1]=="--selftest"):
|
||||
pass #TODO implement selftest
|
||||
else:
|
||||
main()
|
||||
|
||||
#EOF
|
||||
main()
|
||||
|
|
|
|||
|
|
@ -48,8 +48,4 @@ def main():
|
|||
f.close()
|
||||
|
||||
#===============================================================================
|
||||
if(len(sys.argv)==2 and sys.argv[-1]=="--selftest"):
|
||||
pass #TODO implement selftest
|
||||
else:
|
||||
main()
|
||||
#EOF
|
||||
main()
|
||||
|
|
|
|||
|
|
@ -112,8 +112,4 @@ def parse_output(out_fn, ref_energy):
|
|||
return(runtime)
|
||||
|
||||
#===============================================================================
|
||||
if(len(sys.argv)==2 and sys.argv[-1]=="--selftest"):
|
||||
pass #TODO implement selftest
|
||||
else:
|
||||
main()
|
||||
#EOF
|
||||
main()
|
||||
|
|
|
|||
|
|
@ -35,9 +35,4 @@ def percentile(values, percent):
|
|||
return d0 + d1
|
||||
|
||||
#===============================================================================
|
||||
if(len(sys.argv)==2 and sys.argv[-1]=="--selftest"):
|
||||
pass #TODO implement selftest
|
||||
else:
|
||||
main()
|
||||
|
||||
#EOF
|
||||
main()
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue