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Moved from C++ to C. Updated Python files.

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Adam Parler 2023-12-06 02:37:36 -08:00 • committed by Adam Parler
parent 02608cf25a
commit 8663962fcf
7 changed files with 270 additions and 149 deletions
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7
.gitignore vendored
View file

@ -1,3 +1,8 @@
.vscode
bin/
build/
include/
lib/
### C ### ### C ###
# Prerequisites # Prerequisites
@ -19,7 +24,6 @@
*.gch *.gch
*.pch *.pch
# Libraries # Libraries
*.dll *.dll
*.so *.so
@ -89,6 +93,7 @@ ehthumbs_vista.db
# Folder config file # Folder config file
Desktop.ini Desktop.ini
.DS_Store
# Recycle Bin used on file shares # Recycle Bin used on file shares
$RECYCLE.BIN/ $RECYCLE.BIN/

71
src/basis/getlibr.py Normal file → Executable file
View file

@ -1,26 +1,35 @@
#!/usr/bin/env python3 #!/usr/bin/python3
# This script downloads the basis set library data from www.basissetexchange.org # This script downloads the basis set library data from www.basissetexchange.org
# into the directory $NWCHEM_TOP/src/basis/libraries.bse # into the directory $NWCHEM_TOP/src/basis/libraries.bse
# to use, set the env. variable NWCHEM_BASIS_LIBRARY=$NWCHEM_TOP/src/basis/libraries.bse/ # To run, cd $NWCHEM_TOP/src/basis/libraries.bse/ && ../getlibr.py
# this will update the content of $NWCHEM_TOP/src/basis/libraries.bse
# To use the updates library, set the env. variable NWCHEM_BASIS_LIBRARY=$NWCHEM_TOP/src/basis/libraries.bse/
# Requires the installation of the python env. from # Requires the installation of the python env. from
# https://github.com/MolSSI-BSE/basis_set_exchange # https://github.com/MolSSI-BSE/basis_set_exchange
# e.g. python3 -m pip install --user basis_set_exchange
# See https://molssi-bse.github.io/basis_set_exchange/ # See https://molssi-bse.github.io/basis_set_exchange/
# #
# names changed # names changed
# def2-universal-jfit was weigend_coulomb_fitting # def2-universal-jfit was weigend_coulomb_fitting
# dgauss-a1-dftjfit was dgauss_a1_dft_coulomb_fitting # dgauss-a1-dftjfit was dgauss_a1_dft_coulomb_fitting
# dgauss-a2-dftjfit was dgauss_a2_dft_coulomb_fitting # dgauss-a2-dftjfit was dgauss_a2_dft_coulomb_fitting
#
import basis_set_exchange as bse import basis_set_exchange as bse
from datetime import datetime from datetime import datetime
today = datetime.now().isoformat(timespec='minutes') today = datetime.now().isoformat(timespec='minutes')
print(today) print(today)
all_bs = bse.get_all_basis_names() all_bs = bse.get_all_basis_names()
md = bse.get_metadata() md = bse.get_metadata()
for bas_name in all_bs: summary_file = open('summary.txt','w')
#get version and list of elements
version_bs = md[bas_name]['latest_version'] def writebs(md, bas_name, summary_file, get_aux=0):
elements_list = md[bas_name]['versions'][version_bs]['elements'] md_bas_name = bas_name.lower()
md_bas_name = md_bas_name.replace("*","_st_")
md_bas_name = md_bas_name.replace("/","_sl_")
print(' md_bas_name '+md_bas_name+"\n")
print(' bas_name '+bas_name+"\n")
version_bs = md[md_bas_name]['latest_version']
elements_list = md[md_bas_name]['versions'][version_bs]['elements']
#open file #open file
# get rid of asterisks # get rid of asterisks
file_name = bas_name.replace("*","s") file_name = bas_name.replace("*","s")
@ -33,19 +42,38 @@ for bas_name in all_bs:
file_name = file_name.replace(" ","_") file_name = file_name.replace(" ","_")
#replace forward slash with underscore #replace forward slash with underscore
file_name = file_name.replace("/","_") file_name = file_name.replace("/","_")
#lowercase
file_name = file_name.lower()
if get_aux==1:
file_name = file_name + "-autoaux"
print(' file name is '+file_name+"\n") print(' file name is '+file_name+"\n")
output_file = open(file_name,'w') output_file = open(file_name,'w')
output_file.write('# BSE Version '+bse.version()+'\n') output_file.write('# BSE Version '+bse.version()+'\n')
output_file.write('# Data downloaded at '+today+'\n') output_file.write('# Data downloaded on '+today+'\n')
output_file.write('# '+bas_name+' version number '+version_bs+'\n')
output_file.write('# Description: '+md[bas_name]['description']+'\n') if get_aux==0:
output_file.write('# Role: '+md[bas_name]['role']+'\n') output_file.write('# '+bas_name+' version number '+version_bs+'\n')
output_file.write('# '+bse.get_references(bas_name,fmt='txt').replace('\n','\n# ')) output_file.write('# Description: '+md[md_bas_name]['description']+'\n')
output_file.write('# \n') output_file.write('# Role: '+md[md_bas_name]['role']+'\n')
output_file.write('# '+bse.get_references(bas_name,fmt='txt').replace('\n','\n# '))
output_file.write('# \n')
elif get_aux==1:
output_file.write('# '+bas_name+' version number '+version_bs+' AutoAux \n')
output_file.write('# Role: JK Fitting \n')
output_file.write('# Stoychev GL, Auer AA, Neese F. \n# Automatic Generation of Auxiliary Basis Sets.\n# J Chem Theory Comput. 2017 Feb 14;13(2):554-562.\n# doi: 10.1021/acs.jctc.6b01041.\n')
output_file.write('# \n')
n_elements=0
for element in elements_list:
n_elements = n_elements + 1
if get_aux==1:
summary_file.write('Basis set \"'+bas_name+'-autoaux\" (number of atoms '+str(n_elements)+')\n')
else:
summary_file.write('Basis set \"'+bas_name+'\" (number of atoms '+str(n_elements)+')\n')
for element in elements_list: for element in elements_list:
#element='h' #element='h'
try: try:
bs_str=bse.get_basis(bas_name, header=False, elements=element, fmt='nwchem', optimize_general=True, uncontract_general=True) bs_str=bse.get_basis(bas_name, header=False, elements=element, fmt='nwchem', optimize_general=True, uncontract_general=True, get_aux=get_aux)
except: except:
# print("failed for"+element) # print("failed for"+element)
pass pass
@ -54,11 +82,22 @@ for bas_name in all_bs:
bs_str=bs_str.replace("END","end") bs_str=bs_str.replace("END","end")
bs_str=bs_str.replace("PRINT","") bs_str=bs_str.replace("PRINT","")
element_str=bse.misc.compact_elements([element]) element_str=bse.misc.compact_elements([element])
bs_str=bs_str.replace("ao basis",element_str+"_"+bas_name) if get_aux==1:
bs_str=bs_str.replace("ao basis",element_str+"_"+bas_name+"-autoaux")
else:
bs_str=bs_str.replace("ao basis",element_str+"_"+bas_name)
#ECP #ECP
bs_str=bs_str.replace("ECP","ecp \""+element_str+"_"+bas_name+"\"") bs_str=bs_str.replace("ECP","ecp \""+element_str+"_"+bas_name+"\"")
output_file.write(bs_str) output_file.write(bs_str)
# #
print(bas_name+" "+element_str) print(bas_name+" "+element_str)
print("end") return
for bas_name in all_bs:
md_bas_name = bas_name.lower()
md_bas_name = md_bas_name.replace("*","_st_")
md_bas_name = md_bas_name.replace("/","_sl_")
writebs(md, bas_name, summary_file)
if md[md_bas_name]['role'] == 'orbital':
writebs(md, bas_name, summary_file, get_aux=1)
print("end")

6
src/nwchem.cpp → src/nwchem.c
View file

@ -265,7 +265,7 @@ int main(){
errquit('start: rtdb_open old failed', 0, RTDB_ERR); errquit('start: rtdb_open old failed', 0, RTDB_ERR);
} }
} }
// initialize nxtask // initialize nxtask
nxtask_init(rtdb); nxtask_init(rtdb);
@ -344,7 +344,7 @@ int main(){
errquit('control: rtdb_print failed', 0, RTDB_ERR); errquit('control: rtdb_print failed', 0, RTDB_ERR);
} }
} }
if (!rtdb_close(rtdb, 'keep')){ if (!rtdb_close(rtdb, 'keep')){
errquit('nwchem: rtdb_close failed', rtdb, RTDB_ERR); errquit('nwchem: rtdb_close failed', rtdb, RTDB_ERR);
} }
@ -372,7 +372,7 @@ int main(){
ga_print_stats(); ga_print_stats();
write(LuOut,*); write(LuOut,*);
} }
} }

288
src/rtdb/rtdb.h
View file

@ -1,105 +1,183 @@
// #ifndef _RTDB_H
// Header file for intial FORTRAN interface to RTDB #define _RTDB_H
// (see the C header file rtdb.h for more detail)
// /*
// All functions return .TRUE. on success, .FALSE. on failure All routines return TRUE (1) on success, FALSE (0) on failure.
//
// All functions are also mirrored by routines rtdb_* -> rtdb_par_* int rtdb_parallel(const int mode)
// in which process 0 performs the operation and all other processes
// are broadcast the result of a read and discard writes. Set the parallel access mode of all databases to mode and
// return the previous setting
// rtdb_max_key ... an integer parameter that defines the maximum
// length of a character string key
// int rtdb_open(const char *filename, const char *mode, int *handle)
// rtdb_max_file ... an integer parameter that defines the maximum
// length of a file name Filename = path to file associated with the data base
// mode = 'new' Open only if it does not exist already
// 'old', Open only if it does exist already
// logical function rtdb_parallel(mode) 'unknown' Create new or open existing (preserving contents)
// logical mode [input] 'empty' Create new or open existing (deleting contents)
// 'scratch' Create new or open existing (deleting contents)
// and automatically delete upon closing. Also, items
// logical function rtdb_open(filename, mode, handle) cached in memory are not written to disk.
// character *(*) filename [input]
// character *(*) mode [input] handle = returns handle by which all future references to the
// integer handle [output] data base are made
//
// logical function rtdb_clone(handle, suffix)
// integer handle [input]
// character*(*) suffix [input] int rtdb_clone(const int handle, const char *suffix)
//
// logical function rtdb_close(handle, mode) Copy the data base file
// integer handle [input]
// character*(*) mode [input] handle = handle to RTDB
// suffix
// logical function rtdb_put(handle, name, ma_type, nelem, array)
// integer handle [input]
// character *(*) name [input] int rtdb_close(const int handle, const char *mode)
// integer ma_type [input]
// integer nelem [input] Close the data base
// <ma_type>array(nelem) [input]
// handle = handle to RTDB
// logical function rtdb_get_info(handle, name, ma_type, nelem, date) mode = 'keep' Preserve the data base file to enable restart
// integer handle [input] 'delete' Delete the data base file freeing all resources
// character *(*) name [input]
// integer ma_type [output] mode is overridden by opening the data base with
// integer nelem [output] mode='scratch' in which instance it is always deleted
// character*26 date [output] upon closing
//
// logical function rtdb_get(handle, name, ma_type, nelem, array)
// integer handle [input] int rtdb_get_info(const int handle, const char *name, int *ma_type,
// character *(*) name [input] int *nelem, char date[26])
// integer ma_type [input]
// integer nelem [input] Get info about an entry from the data base
// <ma_type>array(nelem) [output]
// handle = handle to RTDB
// logical function rtdb_ma_get(handle, name, ma_type, nelem, ma_handle) name = entry name (null terminated character string)
// integer handle [input] ma_type = returns MA type of the entry
// character *(*) name [input] nelem = returns no. of elements of the given type
// integer ma_type [output] date = returns date of insertion (null terminated character string)
// integer nelem [output]
// integer ma_handle [output]
// int rtdb_put(const int handle, const char *name, const int ma_type,
// logical function rtdb_cput(handle, name, nelem, buf) const int nelem, const void *array)
// integer handle [input]
// character *(*) name [input] Insert an entry into the data base replacing previous entry
// character *(*) buf [input]
// handle = handle to RTDB
// logical function rtdb_cget(handle, name, nelem, buf) name = entry name (null terminated character string)
// integer handle [input] ma_type = MA type of the entry
// character *(*) name [input] nelem = no. of elements of the given type
// character *(*) buf [output] array = data to be inserted
//
// logical function rtdb_print(handle, print_values)
// integer handle [input] int rtdb_get(const int handle, const char *name, const int ma_type,
// logical print_values [input] const int nelem, void *array)
//
// logical function rtdb_first(handle, name) Get an entry from the data base
// integer handle [input]
// character *(*) name [output] handle = handle to RTDB
// name = entry name (null terminated character string)
// logical function rtdb_next(handle, name) ma_type = MA type of the entry which must match entry type
// integer handle [input] nelem = size of array in units of ma_type
// character *(*) name [output] array = user provided buffer that returns data
//
// logical function rtdb_delete(handle, name)
// integer handle [input] int rtdb_ma_get(const int handle, const char *name, int *ma_type,
// character *(*) name [input] int *nelem, int *ma_handle)
//
bool rtdb_open, rtdb_close, rtdb_put, rtdb_get, rtdb_ma_get, Get an entry from the data base returning an MA handle
rtdb_cput, rtdb_cget, rtdb_print, rtdb_get_info,
rtdb_first, rtdb_next, rtdb_delete, rtdb_parallel, handle = handle to RTDB
rtdb_clone,rtdb_getfname,rtdb_cget_size; name = entry name (null terminated character string)
//$Id$ ma_type = returns MA type of the entry
extern rtdb_open, rtdb_close, rtdb_put, rtdb_get, rtdb_ma_get, nelem = returns no. of elements of type ma_type in data
rtdb_cput, rtdb_cget, rtdb_print, rtdb_get_info, ma_handle= returns MA handle to data
rtdb_first, rtdb_next, rtdb_delete, rtdb_parallel,
rtdb_clone,rtdb_getfname,rtdb_cget_size;
// int rtdb_first(const int handle, const int namelen, char *name)
// Check these values against rtdb_f2c.c
// Return the name of the first (user inserted) entry in the data base.
const int rtdb_max_key=255; The order is effectively random.
const int rtdb_max_file=255;
// handle = handle to RTDB
const bool rtdb_seq_mode = false; namelen = size of user provided buffer name
const bool rtdb_par_mode = true; name = name of entry is returned in this buffer
int rtdb_next(const int handle, const int namelen, char *name)
Return the name of the next (user inserted) entry in the data base.
The order is effectively random.
handle = handle to RTDB
namelen = size of user provided buffer name
name = name of entry is returned in this buffer
int rtdb_print(const int handle, const int print_values)
Print the contents of the data base to stdout
handle = handle to RTDB
print_values = boolean flag ... if true values as well as
keys are printed out.
int rtdb_delete(const int handle, const char *name)
Delete the entry from the database.
Return
1 if key was present and successfully deleted
0 if key was not present, or if an error occured
handle = handle to RTDB
name = name of entry to delete
*/
int rtdb_open(const char *, const char *, int *);
int rtdb_clone(const int, const char *);
int rtdb_getfname(const int, char [36]);
int rtdb_close(const int, const char *);
int rtdb_put(const int, const char *, const int, const int,
const void *);
int rtdb_get(const int, const char *, const int, const int,
bool);
int rtdb_get_info(const int, const char *, int *, int *, char [26]);
int rtdb_ma_get(const int, const char *, int *, int *, int *);
int rtdb_first(const int, const int, char *);
int rtdb_next(const int, const int, char *);
int rtdb_print(const int, const int);
int rtdb_delete(const int, const char *);
int rtdb_parallel(const int);
/*
Following are 'sequential' versions of the above
for internal use only
*/
int rtdb_seq_open(const char *, const char *, int *);
int rtdb_seq_copy(const int, const char *);
int rtdb_seq_getfname(const int, char [36]);
int rtdb_seq_close(const int, const char *);
int rtdb_seq_put(const int, const char *, const int, const int,
const void *);
int rtdb_seq_get(const int, const char *, const int, const int,
void *);
int rtdb_seq_get_info(const int, const char *, int *, int *, char [26]);
int rtdb_seq_ma_get(const int, const char *, int *, int *, int *);
int rtdb_seq_first(const int, const int, char *);
int rtdb_seq_next(const int, const int, char *);
int rtdb_seq_print(const int, const int);
int rtdb_seq_delete(const int, const char *);
#define RTDB_SEQ_MODE 0 //* Sequential mode
#define RTDB_PAR_MODE 1 //* Parallel mode
#if (defined(CRAY) || defined(WIN32)) &&!defined(__crayx1) &&!defined(__MINGW32__)
#include "rtdb.cray.h"
#endif
#endif

24
src/tce/oce.py
View file

@ -27,9 +27,9 @@ def stringtooperatorsequence(expression):
"""Converts a string to an operatorsequence object""" """Converts a string to an operatorsequence object"""
# Syntax of the string is rather loosely defined as: # Syntax of the string is rather loosely defined as:
# (1) Numerical factor (with no permutation allowed) (optional), summation (optional), amplitudes (optional), normal ordered sequence, # (1) Numerical factor (with no permutation allowed) (optional), summation (optional), amplitudes (optional), normal ordered sequence,
# (2) Numerical factor can be an arithmatic expression such as (1.0/4.0), # (2) Numerical factor can be an arithmetic expression such as (1.0/4.0),
# (3) Summation starts with either "SUM" or "sum" followed by a parenthesis of indexes, # (3) Summation starts with either "SUM" or "sum" followed by a parenthesis of indexes,
# (4) Indexes can be either in one-letter notation (a-h, A-H for virtuals, i-o, I-O for occupieds, p-z, P-Z for either, case matters) # (4) Indexes can be either in one-letter notation (a-h, A-H for virtuals, i-o, I-O for occupieds, p-z, P-Z for either, case matters)
# or in OCE notation (p1,p2 for virtuals, h3,h4 for occupieds, g5,g6 for either, no overlap in numbering) # or in OCE notation (p1,p2 for virtuals, h3,h4 for occupieds, g5,g6 for either, no overlap in numbering)
# (5) Amplitudes start with "t" or any name followed by a dagger ("+") indicating complex conjugate (optional) and a parenthesis of indexes, # (5) Amplitudes start with "t" or any name followed by a dagger ("+") indicating complex conjugate (optional) and a parenthesis of indexes,
# (6) Normal ordered operator sequence must exist even when it is empty "{}". # (6) Normal ordered operator sequence must exist even when it is empty "{}".
@ -71,8 +71,7 @@ def stringtooperatorsequence(expression):
elif (index[0] == "g"): elif (index[0] == "g"):
newsequence.append(Operator("general",dagger,int(index[1:]))) newsequence.append(Operator("general",dagger,int(index[1:])))
else: else:
print("Syntax error: an operator not recognized") raise SyntaxError(" an operator not recognized")
stop
operatorlist = operatorlist + newsequence operatorlist = operatorlist + newsequence
newsequences.append(newsequence) newsequences.append(newsequence)
@ -156,8 +155,7 @@ def stringtooperatorsequence(expression):
summation.indexes.append(indexinthelist) summation.indexes.append(indexinthelist)
break break
else: else:
print("syntax error") raise SyntaxError(" ")
stop
# get amplitudes # get amplitudes
remainder = string.split(remainder,")") remainder = string.split(remainder,")")
@ -221,8 +219,7 @@ def stringtooperatorsequence(expression):
newamplitude.indexes.append(indexinthelist) newamplitude.indexes.append(indexinthelist)
break break
else: else:
print("syntax error") raise SyntaxError(" ")
stop
amplitudes.append(newamplitude) amplitudes.append(newamplitude)
newoperatorsequence = OperatorSequence(numericalfactor,summation,amplitudes,newsequences) newoperatorsequence = OperatorSequence(numericalfactor,summation,amplitudes,newsequences)
@ -231,8 +228,7 @@ def stringtooperatorsequence(expression):
def combinepermutations(one,two): def combinepermutations(one,two):
"""Connects two permutations of indexes""" """Connects two permutations of indexes"""
if (len(one) != len(two)): if (len(one) != len(two)):
print("Internal error") raise SyntaxError(" ")
stop
three = [] three = []
for n in range(len(one)/2): for n in range(len(one)/2):
three.append(one[n]) three.append(one[n])
@ -749,7 +745,7 @@ class Factor:
raise RuntimeError("unrealistic factor") raise RuntimeError("unrealistic factor")
fraction = abs(int(1.0/coefficient)) fraction = abs(int(1.0/coefficient))
if (1.0/float(fraction) != abs(coefficient)): if (1.0/float(fraction) != abs(coefficient)):
print(" !!! WARNING !!! inaccurate arithmatic") print(" !!! WARNING !!! inaccurate arithmetic")
if (fraction == 1): if (fraction == 1):
frac = "" frac = ""
else: else:
@ -1732,7 +1728,7 @@ class ListOperatorSequences:
print("") print("")
for line in self.show(): for line in self.show():
print(line) print(line)
return "" return""
def show(self): def show(self):
"""Returns a human-friendly string of the content""" """Returns a human-friendly string of the content"""
@ -1813,7 +1809,7 @@ class ListOperatorSequences:
# pick up a pair of operator sequences # pick up a pair of operator sequences
for nsequencea in range(len(self.list)): for nsequencea in range(len(self.list)):
# if (verbose): # if (verbose):
# print('processing ',nsequencea,' / ',range(len(self.list))) # print 'processing ',nsequencea,' / ',range(len(self.list))
sequencea = self.list[nsequencea] sequencea = self.list[nsequencea]
for nsequenceb in range(len(self.list)): for nsequenceb in range(len(self.list)):
sequenceb = self.list[nsequenceb] sequenceb = self.list[nsequenceb]
@ -1907,7 +1903,7 @@ class ListOperatorSequences:
print(" ! Warning! a cyclic contraction is found") print(" ! Warning! a cyclic contraction is found")
# self.simplifythree(verbose) # self.simplifythree(verbose)
self.simplifytwo(verbose) self.simplifytwo(verbose)
# the followings do not seem to affect the result, yet it costs enormous memory & time # the following do not seem to affect the result, yet it costs enormous memory & time
# self.simplifyfour(1) # self.simplifyfour(1)
self = copy.deepcopy(self.deletezero()) self = copy.deepcopy(self.deletezero())
return self return self

17
src/tce/splitfiles.py
View file

@ -1,32 +1,31 @@
#!/usr/bin/env python3
# Usage: python splitfiles.py < inputfile.F # Usage: python splitfiles.py < inputfile.F
# (c) All rights reserved by Battelle & Pacific Northwest Nat'l Lab (2002) # (c) All rights reserved by Battelle & Pacific Northwest Nat'l Lab (2002)
# $Id$ # $Id$
import string
import copy
import sys import sys
source = sys.stdin.readlines() source = sys.stdin.readlines()
if (not source): if (not source):
print("Usage: python splitfiles.py < inputfile.F") print("Usage: python splitfiles.py < inputfile.F")
nfiles = 0 nfiles = 0
filename = " "
filecontent = " "
for line in source: for line in source:
if (string.find(line,"SUBROUTINE") != -1): if (line.find("SUBROUTINE") != -1):
if (nfiles): if (nfiles):
file = open(filename+".F","w") file = open(filename+".F", "w")
for newline in filecontent: for newline in filecontent:
file.write(newline) file.write(newline)
filename = string.split(line[string.find(line,"SUBROUTINE")+11:],"(")[0] filename = line[line.find("SUBROUTINE")+11:].split("(", 99999)[0]
print(filename+".o\\") print(filename+".o\\")
nfiles = nfiles + 1 nfiles = nfiles + 1
filecontent = [line] filecontent = [line]
else: else:
filecontent.append(line) filecontent.append(line)
# don't forget to dump the last subroutine # don't forget to dump the last subroutine
file = open(filename+".F","w") file = open(filename+".F", "w")
for newline in filecontent: for newline in filecontent:
file.write(newline) file.write(newline)
print("Number of files generated:",nfiles) print("Number of files generated:", nfiles)

6
src/util/errquit.h
View file

@ -1,6 +1,8 @@
#ifndef _ERRQUIT_H
#define _ERRQUIT_H
// UERR - Not yet assigned to a category // UERR - Not yet assigned to a category
// UNKNOWN_ERR - Not yet assigned to a category // UNKNOWN_ERR - Not yet assigned to a category
// MEM_ERROR - Generic Memory error // MEM_ERR - Generic Memory error
// RTDB_ERR - Error in the Runtime Database // RTDB_ERR - Error in the Runtime Database
// INPUT_ERR - Error resulting from inproper user input // INPUT_ERR - Error resulting from inproper user input
// CAPMIS_ERR - Features that have not been implemented yet // CAPMIS_ERR - Features that have not been implemented yet
@ -31,3 +33,5 @@ const int DISK_ERR = 100;
const int CALC_ERR = 110; const int CALC_ERR = 110;
const int FMM_ERR = 120; const int FMM_ERR = 120;
// $Id$ // $Id$
#endif