From chemistry-request@server.ccl.net Sat Jun 16 15:16:32 2001 Received: from web4904.mail.yahoo.com ([216.115.106.29]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f5GJGV501255 for ; Sat, 16 Jun 2001 15:16:32 -0400 Message-ID: <20010616191631.29223.qmail@web4904.mail.yahoo.com> Received: from [66.81.28.84] by web4904.mail.yahoo.com; Sat, 16 Jun 2001 12:16:31 PDT Date: Sat, 16 Jun 2001 12:16:31 -0700 (PDT) From: Sengen Sun Subject: phase/orbitals To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii I would compare the molecular orbitals to the orbital of the moon or the earth. They are all a concept of space. The difference is the non-classical or classical objects that occupy the space. I would agree if you say either the orbitals observable or not observable, because I understand what you mean if say either yes or no. The space of vacuum exists physically or not? I would agree whatever your answer is, because I understand the essence of the concept. At least, I don’t care yes or no. An understanding in my mind is crucial. Let me give an example. Suppose you could measure 2 electron density distributions in the 3-dimensional space for a singlet di-anionic state and a neutral state of a certain molecule, and suppose you could overcome the problems of electron correlation, Born-Oppenheimer approximation, relativistic effect, …etc. A subtraction between these two distributions could give a picture of LUMO of the neutral molecule. I would not object to your saying that the LUMO is observed in such a case, because I understand what you did. What you really did was a measure of the 3-dimensional space of the LUMO. Strictly say, no crystal structures at the atomic level can be “observed”. What you can really do is to collect some signals from an instrument, and then do calculations, calculations, and calculations. Finally you “draw” the x-ray crystal structure instead of “observe” or “see”. But it is fine to me if you say that you can see or observe the crystal structure or a 3-dimensional space. I would pay more attention to the technical issue - how they are observed. MOs are 3-dimensional space domains for electrons to reside. Electrons in a ground state occupy space domains that are different from those in an excited state. Based on photoelectron spectroscopy, single MOs as a 3-dimensional space have a clear physical meaning to me (therefore, a physical concept?). In principle, the 3-dimensional space is measurable (observable?), just like that a micro object is measurable. That is what I think. After all, this kind of discussion is extremely interesting. Thanks. Cheers! __________________________________________________ Do You Yahoo!? Spot the hottest trends in music, movies, and more. http://buzz.yahoo.com/ From chemistry-request@server.ccl.net Sat Jun 16 23:35:56 2001 Received: from mailhub.usp.br ([143.107.253.61]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f5H3Zq504843 for ; Sat, 16 Jun 2001 23:35:56 -0400 Received: (qmail 16877 invoked from network); 17 Jun 2001 03:35:44 -0000 Received: from unknown (HELO sergio) (143.107.200.215) by 143.107.253.60 with SMTP; 17 Jun 2001 03:35:44 -0000 Message-ID: <001f01c0f6de$16ed58c0$97c26b8f@ligquim.ffclrp.usp.br> Reply-To: =?iso-8859-1?Q?S=E9rgio_Emanuel_Galembeck?= From: =?iso-8859-1?Q?S=E9rgio_Emanuel_Galembeck?= To: Subject: summary and a question: compilation error on G98 Date: Sun, 17 Jun 2001 00:32:06 -0300 Organization: =?iso-8859-1?Q?Universidade_de_S=E3o_Paulo?= MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4522.1200 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4522.1200 Dear All, I received two answers to my question about compilation of G98 on RedHat 7.1 in an Atlhon 800MHz. Thanks to Ben Webb and Doug Fox! The two answers are contained in Doug's mail, in the end of this mail. These suggestions solve my original problem, but there is another one when some programs where compiled, as in the fragment of bldg98.log bellow. I tried to use lsblaspii1.2d_12.99.a, lsblaspii1.2f_03.00.a or libatlas.a (and libf77atlas.a), but the compilation does not finish in a good way. Thank you for any advice, Sergio ---------------------------------------------------------------------------- ------------ pgf77 -O2 -tp p6 -Munroll -Mvect=cachesize:524288 -o chkchk chkchk.o util.so util.so: the use of `tmpnam' is dangerous, better use `mkstemp' gau-cpp -I/usr/g98 -I/usr/g98s -DGAUSS_PAR -DGAUSS_THPAR -DDEFMAXSHL=20000 -DDEFMAXATM=20000 -DDEFMAXNZ=20000 -DDEFNVDIM=257 -DDEFARCREC=1024 -DMERGE_L OOPS -DUSE_ESSL -D_I386_ -DLITTLE_END -DUSING_F2C -DDEFMAXIOP=100 -DDEFMAXCH R=1024 -DDEFLMAX=13 -DDEFN3MIN=10 -DDEFMAXHEV=2000 -DDEFCACHE=64 -DDEFMAXLEC P=10 -DDEFMAXFUNIT=5 -DDEFMAXFFILE=10000 -DDEFMAXFPS=1300 -DDEFMAXINFO=200 - DDEFMAXOP=120 -DDEFMAXTIT=100 -DDEFMAXRTE=4000 -DDEFMAXOV=500 -D_ALIGN_CORE_ -DCA1_DGEMM -DCA2_DGEMM -DCAB_DGEMM -DLV_DSP -DO_BKSPEF -DDEFMXTS=1500 -DDE FMXBAS=500 -DDEFMXOPT=50 -DDEFMXBOND=12 -DDEFMXSPH=250 -DDEFMXINV=1500 pluck.F pluck.f pgf77 -O2 -tp p6 -Munroll -Mvect=cachesize:524288 -c pluck.f rm -f pluck.f pluck.c pgf77 -O2 -tp p6 -Munroll -Mvect=cachesize:524288 -o pluck pluck.o util.so util.so: the use of `tmpnam' is dangerous, better use `mkstemp' gau-cpp -I/usr/g98 -I/usr/g98s -DGAUSS_PAR -DGAUSS_THPAR -DDEFMAXSHL=20000 -DDEFMAXATM=20000 -DDEFMAXNZ=20000 -DDEFNVDIM=257 -DDEFARCREC=1024 -DMERGE_L OOPS -DUSE_ESSL -D_I386_ -DLITTLE_END -DUSING_F2C -DDEFMAXIOP=100 -DDEFMAXCH R=1024 -DDEFLMAX=13 -DDEFN3MIN=10 -DDEFMAXHEV=2000 -DDEFCACHE=64 -DDEFMAXLEC P=10 -DDEFMAXFUNIT=5 -DDEFMAXFFILE=10000 -DDEFMAXFPS=1300 -DDEFMAXINFO=200 - DDEFMAXOP=120 -DDEFMAXTIT=100 -DDEFMAXRTE=4000 -DDEFMAXOV=500 -D_ALIGN_CORE_ -DCA1_DGEMM -DCA2_DGEMM -DCAB_DGEMM -DLV_DSP -DO_BKSPEF -DDEFMXTS=1500 -DDE FMXBAS=500 -DDEFMXOPT=50 -DDEFMXBOND=12 -DDEFMXSPH=250 -DDEFMXINV=1500 unfchk.F unfchk.f pgf77 -O2 -tp p6 -Munroll -Mvect=cachesize:524288 -c unfchk.f rm -f unfchk.f unfchk.c pgf77 -O2 -tp p6 -Munroll -Mvect=cachesize:524288 -o unfchk unfchk.o util.so util.so: the use of `tmpnam' is dangerous, better use `mkstemp' endif ---------------------------------------------------------------------------- ---------- The answer of Doug Fox: ---------------------------------------------------------------------------- ----------- Prof. Galembeck, We do not support G98 on RedHat 7.1 and at present the instability which is reported on the net has caused us to further delay considering this version. At this time my first recommendation would be to move a precompiled version from a system using RedHat 6.2 or earlier. We have tested this and see no problems. I do have a report from another user who saw this and noted that adding #include is one way of getting past this problem. Put this line in g98/bsd/mdutil.c after #ifdef i386 #include #include I have also included an updated makefile which resolves some problems with the loader used with RH 7.1. Note that you need to test carefully to make sure that everything works as expected. This makefile replaces g98/bsd/i386.make. # # Makefile for Gaussian 98. # # Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. # # This is part of the Gaussian(R) 98 program. It is based on the # the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.), # the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), # the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), # the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), # the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon # University), and the Gaussian 82(TM) system (copyright 1983 # Carnegie Mellon University). Gaussian is a federally registered # trademark of Gaussian, Inc. # # This software contains proprietary and confidential information, # including trade secrets, belonging to Gaussian, Inc. # # This software is provided under written license and may be # used, copied, transmitted, or stored only in accord with that # written license. # # The following legend is applicable only to US Government contracts # under DFARS: # # RESTRICTED RIGHTS LEGEND # # Use, duplication or disclosure by the US Government is subject to # restrictions as set forth in subparagraph (c)(1)(ii) of the Rights # in Technical Data and Computer Software clause at DFARS # 252.227-7013. # # Gaussian, Inc., Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA # # The following legend is applicable only to US Government contracts # under FAR: # # RESTRICTED RIGHTS LEGEND # # Use, reproduction and disclosure by the US Government is subject # to restrictions as set forth in subparagraph (c) of the Commercial # Computer Software - Restricted Rights clause at FAR 52.227-19. # # Gaussian, Inc., Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA # # Where to find this file when making executables: # # # switch the following two lines if the optimized blas library is not available. This # library is highly recommended # BLAS = blas.a BLAS = /usr/local/lib/blas-opt.a /usr/local/lib/blas-f2c.a BLASFLAG = -DCA1_DGEMM -DCA2_DGEMM -DCAB_DGEMM -DLV_DSP # switch the following two lines if compilation for the pentium is desired instead # of for the P6/Pentium-II MACH = -tp p6 # MACH = -tp p5 # BSDDIR = bsd MAKELOC = -f $(BSDDIR)/g98.make BSDDIR1 = ../bsd MAKELOC1 = -f $(BSDDIR1)/g98.make UTILDIR = .. HLIBDIR = $(g98root)/hermes/lib HSRC = $(g98root)/hermes/gxinterface HINC = $(g98root)/hermes/include HLIBS = $(HLIBDIR)/libdbapi.a $(HLIBDIR)/libsupp.a $(HLIBDIR)/libisam.a \ $(HLIBDIR)/libcbt.a $(HLIBDIR)/libutils.a $(HLIBDIR)/libgxchm.a HFLAGS = $(CFLAGS) -I$(HINC) -D_POSIX_SOURCE # # The utility library: # GAULIBA = util.a #GAULIB = $(GAULIBA) $(BLAS) GAULIB = util.so # # Directory pointers only used for linking the profiling version: # GSDIR = . GDIR = ../g98 # # Standard dimensioning definitions. # PCMDIM = -DDEFMXTS=1500 -DDEFMXBAS=500 -DDEFMXOPT=50 -DDEFMXBOND=12 -DDEFMXSPH=250 -DDEFMXINV=1500 INCDIR = -I$(g98root)/g98 PARFLAG = -DGAUSS_PAR -DGAUSS_THPAR DIMENSX = $(INCDIR) -I$(g98root)/g98s $(PARFLAG) $(DEBUGP) -DDEFMAXSHL=20000 -DDEFMAXATM=20000 \ -DDEFMAXNZ=20000 -DDEFNVDIM=257 \ -DDEFARCREC=1024 -DMERGE_LOOPS -DUSE_ESSL -D_I386_ -DLITTLE_END -DUSING_F2 C \ -DDEFMAXIOP=100 -DDEFMAXCHR=1024 -DDEFLMAX=13 -DDEFN3MIN=10 -DDEFMAXHEV=20 00 -DDEFCACHE=64 \ -DDEFMAXLECP=10 -DDEFMAXFUNIT=5 -DDEFMAXFFILE=10000 -DDEFMAXFPS=1300 -DDEF MAXINFO=200 \ -DDEFMAXOP=120 -DDEFMAXTIT=100 -DDEFMAXRTE=4000 -DDEFMAXOV=500 -D_ALIGN_CO RE_ \ $(BLASFLAG) -DO_BKSPEF $(PCMDIM) # # These commands are converted to "on machine command" for remote- # control compilation. # RUNF2C = f2c -kr -T. -R -Nx400 -Nn1604 -NL800 RUNCC = cc -g RUNAR = ar RUNRAN = ranlib RUNCPP = gau-cpp RUNFSP = gau-fsplit RUNMAKE = make# OPTFLAGO = -malign-double -m486 -fexpensive-optimizations -O3 -ffast-math -funroll-lo ops # Flags for portland compiler. # RUNF77 = pgf77 F2CLIB = LIBS = UNROLL = -Munroll VECTOR = -Mvect=cachesize:524288 TWOH = PC64 = -pc 64 -Kieee # # Standard compilation flags: # DIMENS = $(DIMENSX) $(TWOH) FNOOPT = $(PROFFLAG) -O0 $(MACH) $(TIME) FNOOPT64 = $(FNOOPT) $(PC64) FOPT1 = $(PROFFLAG) -O1 $(MACH) FOPT2 = $(PROFFLAG) -O2 $(MACH) FOPT2UN = $(FOPT2) $(UNROLL) FOPT2VC = $(FOPT2) $(VECTOR) OPTFLAG = $(FOPT2) $(UNROLL) $(VECTOR) FFLAGS = $(PROFFLAG) $(OPTFLAG) CFLAGS = $(DIMENS) $(OPTFLAGO) $(PROFFLAG) EXTOBJ = TESTRTO = # # Default suffixes: # .SUFFIXES: .SUFFIXES: .exel .exe .a .o .lo .f .fl .c .F .prj # # Rules for Fortran and C compilation, possible including "on machine" # #.F.o: %.o : %.F $(RUNCPP) $(DIMENS) $*.F $*.f $(RUNF77) $(FFLAGS) -c $*.f rm -f $*.f $*.c #.F.f: %.f : %.F $(RUNCPP) $(DIMENS) $*.F $*.f #.F.c: #%.c : %.F # $(RUNCPP) $(DIMENS) $*.F $*.f # $(RUNF2C) $*.f # rm -f $*.f #.c.o: %.o : %.c $(RUNCC) $(CFLAGS) -c $*.c # # Utility routines under development: EXTRAS = # # Default is to make the whole thing: # all: util.a exe # # Here is the list of executables: # exe: gau-machine gau-fsplit gau-cpp $(GAULIBA) $(GAULIB) \ exe1 exe3 exe5 \ exe7 exe9 exe10 exe11 utils # # Everything includes the non-distributed code. # everything: exe extrasx localx exe1: g98 l1.exe l101.exe l102.exe l103.exe \ l105.exe l106.exe l107.exe l108.exe l109.exe \ l110.exe l111.exe l113.exe l114.exe l115.exe \ l116.exe l117.exe l118.exe l120.exe l202.exe exe3: l301.exe l302.exe l303.exe \ l307.exe l308.exe l310.exe l311.exe \ l314.exe l315.exe l316.exe l317.exe l318.exe \ l319.exe l320.exe exe5: l401.exe l402.exe l405.exe l502.exe \ l503.exe l504.exe l506.exe l508.exe \ l510.exe l601.exe l602.exe l604.exe \ l607.exe l608.exe l609.exe l610.exe exe7: l701.exe l702.exe l703.exe \ l716.exe l801.exe l802.exe l803.exe \ l804.exe l811.exe exe9: l901.exe l902.exe l903.exe l905.exe l906.exe l908.exe\ l909.exe l913.exe \ l914.exe l915.exe l916.exe l918.exe \ l9999.exe exe10: l1002.exe l1003.exe l1014.exe exe11: l1101.exe l1102.exe l1110.exe l1111.exe l1112.exe utils: gauopt ghelp newzmat testrt \ cubegen cubman c8698 ham506 \ cktoig rwfdump chkmove freqchk freqmem formchk \ demofc chkchk pluck unfchk # # Which links use direct code: # DIREXES = l117.exe l302.exe l303.exe l308.exe l319.exe l320.exe \ l401.exe l502.exe l506.exe l508.exe l510.exe l601.exe l602.exe \ l608.exe l701.exe l703.exe l716.exe l804.exe l811.exe l906.exe \ l908.exe l909.exe l913.exe l914.exe l916.exe l1002.exe l1003.exe l1014.exe l1101.exe l1102.exe \ l1110.exe l1111.exe l1112.exe deldirexe: rm -f $(DIREXES) *.exel direxe: $(DIREXES) ARCHEXES = l9999.exe arctmp browse crendx reform delarchexe: rm -f $(ARCHEXES) archexe: $(ARCHEXES) # # How to delete the executables: # delexe: rm -fr *.exe gauopt ghelp newzmat testrt arctmp arc browse \ crendx reform cubman ham506 g98 gau-machine gau-fsplit gau-cpp \ g98all c8698 rwfdump rwftrunc chkchk cktoig chkmove freqchk g98se \ freqmem formchk demofc pluck unfchk $(LFILES) local/*.exe gau-worker - (cd extras ; make -f extras.make delexe) clean: delexe rm -f util.so cubegen *.a *.o *.lo local/*.a local/*.o local/rpac/*.a \ local/rpac/*.o bsd/g98.make local/rpac/rpac.make - (cd extras ; make -f extras.make clean) # # How to make the library: # util.a: $(BSDDIR)/bldg98 nolink # How to update the library: update: $(EXTRAS) (ar lrv util.a $(EXTRAS); $(RUNRAN) util.a) # # The generic command line for making a link from its library: # #.F.exe: %.exe : %.F $(RUNFSP) -e m$* $(BSDDIR)/main.F $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) $*.a m$*.o $(RUNF77) $(FFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a $(EXTRAS) $(GAULIB) $(LIBS) rm -f m$*.* # # # The generic command for making a link library from source: # #.F.a: %.a : %.F rm -f -r temp-$* mkdir temp-$* (cd temp-$* ; $(RUNFSP) ../$*.F ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB [a-l]*.F ; \ ($(RUNAR) rlv ../$*.a [a-l]*.o; exit 0); \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB [m-z]*.F ; \ ($(RUNAR) rlv ../$*.a [m-z]*.o; exit 0)) rm -f -r temp-$* $(RUNRAN) $*.a # # How to make a .prj file from source. # .F.prj: $(RUNCPP) $(DIMENS) $*.F $*.f forchek $(FCHEKFLAGS) $*.f rm -f $*.f # # l1 library has two source files: # l1.a: l1.F bsd/mdl1.F ertgen.inc rm -f -r temp-l1 mkdir temp-l1 (cd temp-l1 ; $(RUNFSP) ../l1.F ; $(RUNFSP) ../bsd/mdl1.F ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB *.F ; \ $(RUNAR) rlv ../l1.a *.o) rm -f -r temp-l1 $(RUNRAN) l1.a lapack.a: lapack.F rm -f -r temp-lapack mkdir temp-lapack (cd temp-lapack ; $(RUNFSP) ../lapack.F ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB [a-c]*.F ; \ $(RUNAR) rlv lapack.a [a-c]*.o ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB d[a-k]*.F ; \ $(RUNAR) rlv lapack.a d[a-k]*.o ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB dl*.F ; \ $(RUNAR) rlv lapack.a dl*.o ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB d[m-r]*.F ; \ $(RUNAR) rlv lapack.a d[m-r]*.o ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB d[s-z]*.F ; \ $(RUNAR) rlv lapack.a d[s-z]*.o ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB [e-y]*.F ; \ $(RUNAR) rlv lapack.a [e-y]*.o ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB z[a-k]*.F ; \ $(RUNAR) rlv lapack.a z[a-k]*.o ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB zl*.F ; \ $(RUNAR) rlv lapack.a zl*.o ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB z[m-r]*.F ; \ $(RUNAR) rlv lapack.a z[m-r]*.o ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB z[s-z]*.F ; \ $(RUNAR) rlv lapack.a z[s-z]*.o ; \ mv lapack.a ..) rm -f -r temp-lapack $(RUNRAN) lapack.a # # Exceptional link commands: # g98: $(GAULIB) $(EXTRAS) $(RUNFSP) -e ml0 $(BSDDIR)/main.F $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) ml0.o $(RUNF77) $(FFLAGS) -o g98 ml0.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) rm -f ml0.* #l302.exe l307.exe l314.exe l701.exe l703.exe l1101.exe l1110.exe: $(EXTRAS) # ar x $(GAULIBA) bdrys.o # $(RUNFSP) -e m$* $(BSDDIR)/main.F # $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) $*.a m$*.o # $(RUNF77) $(FFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a bdrys.o $(EXTRAS) $(GAULIB) $(LIBS) # rm -f m$*.* bdrys.o #l402.exe: $(EXTRAS) l402.a # $(RUNFSP) -e m$* $(BSDDIR)/main.F # $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) $*.a m$*.o # ar x l402.a bd0402.o # $(RUNF77) $(FFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a bd0402.o $(EXTRAS) $(GAULIB) $(LIBS) # rm -f m$*.* bd0402.o #l609.exe: $(EXTRAS) l609.a # $(RUNFSP) -e m$* $(BSDDIR)/main.F # $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) $*.a m$*.o # ar x l609.a bd0609.o # $(RUNF77) $(FFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a bd0609.o $(EXTRAS) $(GAULIB) $(LIBS) # rm -f m$*.* bd0609.o l705.exe: $(EXTRAS) l306.a l705.a $(RUNFSP) -e ml705 $(BSDDIR)/main.F $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) ml705.o $(RUNF77) $(FFLAGS) -o l705.exe ml705.o $(EXTOBJ) l705.a l306.a $(EXTRAS) $(GAULIB) $(LIBS) rm -f ml705.* l709.exe: $(EXTRAS) l309.a l709.a $(RUNFSP) -e ml709 $(BSDDIR)/main.F $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) ml709.o $(RUNF77) $(FFLAGS) -o l709.exe ml709.o $(EXTOBJ) l709.a l309.a $(EXTRAS) $(GAULIB) $(LIBS) rm -f ml709.* #l806.exe: $(EXTRAS) l806.a # $(RUNFSP) -e m$* $(BSDDIR)/main.F # $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) $*.a m$*.o # ar x l806.a bd0806.o # $(RUNF77) $(FFLAGS) -o $*.exe m$*.o $(EXTOBJ) $*.a bd0806.o $(EXTRAS) $(GAULIB) $(LIBS) # rm -f m$*.* bd0806.o l1003.exe: $(EXTRAS) l510.a l1003.a $(RUNFSP) -e ml1003 $(BSDDIR)/main.F $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) ml1003.o $(RUNF77) $(FFLAGS) -o l1003.exe ml1003.o $(EXTOBJ) l1003.a l510.a $(EXTRAS) $(GAULIB) $(LIBS) rm -f ml1003.* l1004.exe: $(EXTRAS) l1112.a l1004.a $(RUNFSP) -e ml1004 $(BSDDIR)/main.F $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) ml1004.o $(RUNF77) $(FFLAGS) -o l1004.exe ml1004.o $(EXTOBJ) l1004.a l1112.a $(EXTRAS) $(GAULIB) $(LIBS) rm -f ml1004.* l1014.exe: $(EXTRAS) l1112.a l1014.a l914.a $(RUNFSP) -e ml1014 $(BSDDIR)/main.F $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) ml1014.o $(RUNF77) $(FFLAGS) -o l1014.exe ml1014.o $(EXTOBJ) l1014.a l1112.a l914.a $(EXTRAS) $(GAULIB) $(LIBS) rm -f ml1014.* l9999.exe: $(EXTRAS) l9999.a dummy.o dummy-narch.o $(RUNFSP) -e ml9999 $(BSDDIR)/main.F $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) ml9999.o $(RUNF77) $(FFLAGS) -o l9999.exe ml9999.o $(EXTOBJ) $(EXTRAS) l9999.a \ dummy.o $(GAULIB) dummy-narch.o $(LIBS) rm -f ml9999.* l9999-hermes: $(EXTRAS) l9999.a archlib.a mdarch.a $(HLIBS) gxxlnk.o $(RUNFSP) -e ml9999 $(BSDDIR)/main.F $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) ml9999.o $(RUNF77) $(FFLAGS) -o l9999.exe ml9999.o $(EXTOBJ) $(EXTRAS) \ gxxlnk.o l9999.a archlib.a mdarch.a $(GAULIB) dummy-narch.o \ $(HLIBS) $(LIBS) rm -f ml9999.* gxxlnk.o: $(HINC)/gdb.h $(HINC)/cberr.h $(HSRC)/gxxlnk.c $(RUNCC) $(HFLAGS) -c $(HSRC)/gxxlnk.c arc: ln -sf browse arc arctmp: arctmp.o $(GAULIB) $(EXTRAS) archlib.a mdarch.a $(RUNF77) $(FFLAGS) -o arctmp arctmp.o $(EXTOBJ) $(EXTRAS) archlib.a \ mdarch.a $(GAULIB) $(LIBS) browse: $(EXTRAS) archlib.a mdarch.a l101.a l202.a l716.a ghelp.o $(RUNFSP) -e mbrowse $(BSDDIR)/main.F $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) mbrowse.o $(RUNF77) $(FFLAGS) -o browse mbrowse.o $(EXTOBJ) ghelp.o archlib.a \ mdarch.a l101.a l202.a l716.a l9999.a $(EXTRAS) $(GAULIB) $(LIBS) rm -f mbrowse.* c8698: $(EXTRAS) c8698.o $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) c8698.o $(RUNF77) $(FFLAGS) -o c8698 c8698.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) chkchk: $(EXTRAS) chkchk.o $(RUNF77) $(FFLAGS) -o chkchk chkchk.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) cktoig: $(EXTRAS) cktoig.o $(RUNF77) $(FFLAGS) -o cktoig cktoig.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) crendx: crendx.o crendxmfl.o $(GAULIB) $(EXTRAS) archlib.a mdarch.a $(RUNF77) $(FFLAGS) -o crendx crendx.o crendxmfl.o $(EXTOBJ) $(EXTRAS) \ archlib.a mdarch.a $(GAULIB) $(LIBS) chkmove: chkmove.o $(RUNFSP) -e mchkmov $(BSDDIR)/main.F $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' mchkmov.o $(RUNF77) $(FFLAGS) -o chkmove mchkmov.o chkmove.o \ $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) rm mchkmov.* cubman: cubman.o $(RUNF77) $(FFLAGS) -o cubman cubman.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) cubegen: cubegen.o $(RUNF77) $(FFLAGS) -o cubegen cubegen.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) freqchk: freqchk.o l716.a newzmat.a $(RUNF77) $(FFLAGS) -o freqchk freqchk.o l716.a newzmat.a $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) freqmem: freqmem.o $(RUNF77) $(FFLAGS) -o freqmem freqmem.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) formchk: formchk.o $(RUNF77) $(FFLAGS) -o formchk formchk.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) demofc: demofc.o $(RUNF77) $(FFLAGS) -o demofc demofc.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) gauopt: $(EXTRAS) gauopt.o $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) gauopt.o $(RUNF77) $(FFLAGS) -o gauopt gauopt.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) ghelp: $(EXTRAS) ghelp.o $(RUNFSP) -e mghelp $(BSDDIR)/main.F $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) ghelp.o mghelp.o $(RUNF77) $(FFLAGS) -o ghelp mghelp.o ghelp.o l9999.a $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) rm -f mghelp.* ham506: ham506.o $(RUNF77) $(FFLAGS) -o ham506 ham506.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) newzmat: $(EXTRAS) newzmat.a newzmat-bsd.o l101.a l716.a $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) newzmat.a newzmat-bsd.o $(RUNF77) $(FFLAGS) -o newzmat newzmat-bsd.o newzmat.a $(EXTOBJ) \ l101.a l401.a l716.a $(EXTRAS) $(GAULIB) $(LIBS) pluck: pluck.o $(RUNF77) $(FFLAGS) -o pluck pluck.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) unfchk: unfchk.o $(RUNF77) $(FFLAGS) -o unfchk unfchk.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) reform: reform.o $(GAULIB) $(EXTRAS) archlib.a mdarch.a $(RUNF77) $(FFLAGS) -o reform reform.o $(EXTOBJ) $(EXTRAS) archlib.a \ mdarch.a $(GAULIB) $(LIBS) rwfdump: rwfdump.o $(RUNF77) $(FFLAGS) -o rwfdump rwfdump.o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(LIBS) testrt: $(EXTRAS) testrt.o l1.a $(TESTRTO) $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) testrt.o $(TESTRTO) $(RUNF77) $(FFLAGS) -o testrt testrt.o $(TESTRTO) $(EXTOBJ) l1.a l9999.a $(EXTRAS) $(GAULIB) $(LIBS) gau-cpp: $(BSDDIR)/cpp.c $(BSDDIR)/cpp.h $(RUNCC) -o gau-cpp -DHOST=SYS_UNIX -Dstrchr=index -Dstrrchr=rindex \ $(BSDDIR)/cpp.c gau-fsplit: $(BSDDIR)/fsplit.c $(RUNCC) $(CFLAGS) -o gau-fsplit $(BSDDIR)/fsplit.c gau-machine: $(BSDDIR)/machine.c $(RUNCC) -o gau-machine $(BSDDIR)/machine.c gau-worker.o: $(BSDDIR)/gau-worker.F $(RUNCPP) $(DIMENS) $(BSDDIR)/gau-worker.F ./gau-worker.f $(RUNF77) $(FFLAGS) -c gau-worker.f rm -f gau-worker.f gau-worker.c gau-worker: gau-worker.o $(RUNF77) $(FFLAGS) -o gau-worker gau-worker.o $(EXTOBJ) \ $(EXTRAS) $(GAULIB) $(LIBS) # # How to build the profiling version (all linked together in one image): # # extras $(GDIR)/l105.a $(GDIR)/l304.a $(GDIR)/l312.a $(GDIR)/l505.a # $(GDIR)/l317.a g98all: $(RUNFSP) -e ml0 $(BSDDIR)/main.F $(RUNFSP) -e argnames -e chain -e drum $(BSDDIR)/mdutil.F $(RUNFSP) -e l1init $(BSDDIR)/mdl1.F $(RUNMAKE) $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) DIMENS='$(DIMENS) -DONEPROG' \ dummy-links.a chain.o drum.o l1init.o argnames.o ml0.o $(RUNF77) $(FFLAGS) -o g98all ml0.o chain.o drum.o l1init.o \ argnames.o $(EXTOBJ) $(EXTRAS) $(GSDIR)/l1.a \ $(GSDIR)/l101.a $(GDIR)/l102.a $(GSDIR)/l103.a \ $(GDIR)/l106.a $(GDIR)/l107.a $(GDIR)/l108.a $(GDIR)/l109.a \ $(GDIR)/l110.a $(GDIR)/l111.a $(GDIR)/l112.a $(GDIR)/l113.a \ $(GDIR)/l114.a $(GSDIR)/l115.a $(GSDIR)/l202.a \ $(GSDIR)/l301.a $(GDIR)/l302.a $(GDIR)/l303.a \ $(GDIR)/l305.a $(GSDIR)/l306.a $(GDIR)/l307.a $(GDIR)/l308.a \ $(GDIR)/l310.a $(GSDIR)/l311.a $(GSDIR)/l314.a \ $(GDIR)/l315.a $(GDIR)/l316.a \ $(GSDIR)/l401.a $(GSDIR)/l402.a $(GSDIR)/l405.a \ $(GSDIR)/l501.a $(GSDIR)/l502.a $(GSDIR)/l503.a $(GDIR)/l504.a \ $(GSDIR)/l508.a $(GSDIR)/l509.a $(GSDIR)/l510.a \ $(GSDIR)/l601.a $(GDIR)/l602.a $(GDIR)/l603.a $(GSDIR)/l604.a \ $(GSDIR)/l701.a $(GSDIR)/l702.a $(GSDIR)/l703.a $(GSDIR)/l705.a \ $(GSDIR)/l707.a $(GSDIR)/l715.a $(GSDIR)/l716.a \ $(GDIR)/l801.a $(GSDIR)/l802.a $(GDIR)/l803.a \ $(GSDIR)/l901.a $(GDIR)/l902.a $(GDIR)/l903.a $(GDIR)/l905.a \ $(GSDIR)/l906.a $(GSDIR)/l913.a $(GSDIR)/l914.a $(GSDIR)/l918.a \ $(GSDIR)/l1001.a $(GSDIR)/l1002.a \ $(GDIR)/l1101.a $(GDIR)/l1102.a $(GSDIR)/l1110.a \ $(GSDIR)/l1111.a $(GSDIR)/l9999.a \ $(GSDIR)/archlib.a $(GSDIR)/mdarch.a $(GAULIB) \ $(GSDIR)/archlib.a $(GSDIR)/mdarch.a $(GAULIB) $(LIBS) \ dummy-links.a rm -f ml0.* chain.* drum.* l1init.* argnames.* # # A linked-together version which just does AM1. # OPOBJ = chain.o chainx.o drum.o l1init.o argnames.o ml0.o frstl1.o OPLINKS = l1.a l101.a l103.a l202.a l301.a l401.a l402.a l601.a l716.a l914.a l9999.a dummy-links.a g98se: $(OPLINKS) $(RUNFSP) -e ml0 $(BSDDIR)/main.F $(RUNFSP) -e argnames -e chain -e chainx -e drum $(BSDDIR)/mdutil.F $(RUNFSP) -e l1init -e frstl1 $(BSDDIR)/mdl1.F make $(MAKELOC) OPTFLAG='$(OPTFLAG)' DEBUGP='-DONEPROG' $(OPOBJ) ar xv l402.a bd0402.o $(RUNF77) $(FFLAGS) -o g98se $(OPOBJ) $(EXTRAS) $(EXTOBJ) bd0402.o $(OPLINKS) \ archlib.a mdarch.a $(GAULIBA) archlib.a mdarch.a $(GAULIBA) $(ESSLLIB) dummy-narch.o rm -f $(OPOBJ) $(OPOBJ:.o=.F) bd0402.o # # Special commands for certain libraries: # archlib.a: rm -f -r temp-archlib mkdir temp-archlib (cd temp-archlib ; $(RUNFSP) ../archlib.F ; cp ../*.inc . ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB [a-c]*.F ; \ $(RUNAR) rlv archlib.a [a-c]*.o ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB [d-g]*.F ; \ $(RUNAR) rlv archlib.a [d-f]*.o ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB [h-l]*.F ; \ $(RUNAR) rlv archlib.a [g-l]*.o ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB [m-o]*.F ; \ $(RUNAR) rlv archlib.a [m-o]*.o ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB [p-q]*.F ; \ $(RUNAR) rlv archlib.a [p-q]*.o ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB [r-s]*.F ; \ $(RUNAR) rlv archlib.a [r-s]*.o ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB [t-z]*.F ; \ $(RUNAR) rlv archlib.a [t-z]*.o ; \ mv archlib.a ..) rm -f -r temp-archlib $(RUNRAN) archlib.a dummy-links.a: rm -f -r temp-dummy-links mkdir temp-dummy-links (cd temp-dummy-links ; $(RUNFSP) ../dummy-links.F ; \ $(RUNFSP) -e ishdup -e sinfo ../l311.F ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB *.F ; \ rm ishdup.o sinfo.o ; \ $(RUNAR) rlv dummy-links.a *.o ; mv dummy-links.a ..) rm -f -r temp-dummy-links $(RUNRAN) dummy-links.a dummy-archlib.a: rm -f -r temp-dummy-archlib mkdir temp-dummy-archlib (cd temp-dummy-archlib ; $(RUNFSP) ../dummy-archlib.F ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB *.F ; \ $(RUNAR) rlv dummy-archlib.a *.o ; mv dummy-archlib.a ..) rm -f -r temp-dummy-archlib $(RUNRAN) dummy-archlib.a l301.a: rm -f -r temp-l301 mkdir temp-l301 (cd temp-l301 ; $(RUNFSP) ../l301.F ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB [a-l]*.F ; \ $(RUNAR) rlv l301.a [a-l]*.o ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB [m-o]*.F ; \ $(RUNAR) rlv l301.a [m-o]*.o ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB [p-z]*.F ; \ $(RUNAR) rlv l301.a [p-z]*.o ; \ mv l301.a ..) rm -f -r temp-l301 $(RUNRAN) l301.a l510.a: rm -f -r temp-l510 mkdir temp-l510 (cd temp-l510 ; $(RUNFSP) ../l510.F ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB [a-g]*.F ; \ $(RUNAR) rlv l510.a [a-g]*.o ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB [h-m]*.F ; \ $(RUNAR) rlv l510.a [h-m]*.o ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB [n-r]*.F ; \ $(RUNAR) rlv l510.a [n-r]*.o ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB [s-z]*.F ; \ $(RUNAR) rlv l510.a [s-z]*.o ; \ mv l510.a ..) rm -f -r temp-l510 $(RUNRAN) l510.a l607.a: rm -f -r temp-l607 mkdir temp-l607 (cd temp-l607 ; $(RUNFSP) ../l607.F ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB [a-e]*.F ; \ $(RUNAR) rlv l607.a [a-e]*.o ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB [f-k]*.F ; \ $(RUNAR) rlv l607.a [f-k]*.o ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB [l-z]*.F ; \ $(RUNAR) rlv l607.a [l-z]*.o ; \ mv l607.a ..) rm -f -r temp-l607 $(RUNRAN) l607.a mdarch.a: $(BSDDIR)/mdarch.F rm -f -r temp-mdarch mkdir temp-mdarch (cd temp-mdarch ; $(RUNFSP) $(BSDDIR1)/mdarch.F ; cp ../*.inc . ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB *.F ; \ $(RUNAR) rlv mdarch.a *.o ; mv mdarch.a ..) rm -f -r temp-mdarch $(RUNRAN) mdarch.a newzmat.a: newzmat.F $(BSDDIR)/cmpdst.c rm -f -r temp-newzmat mkdir temp-newzmat (cd temp-newzmat ; $(RUNFSP) ../newzmat.F ; \ make $(MAKELOC1) OPTFLAG='$(OPTFLAG)' cmpdst.o ; \ $(BSDDIR1)/updatelink1 $(BSDDIR1)/g98.make OPTFLAG='$(OPTFLAG)' DO-LIB *.F ; \ $(RUNAR) rlv ../newzmat.a *.o) rm -f -r temp-newzmat $(RUNRAN) newzmat.a # crendx: crendxmfl.o: $(BSDDIR)/crendxmfl.F $(RUNCPP) $(DIMENS) $(BSDDIR)/crendxmfl.F crendxmfl.f $(RUNF77) $(FFLAGS) -c crendxmfl.f rm -f crendxmfl.f crendxmfl.c # newzmat: cmpdst.o: $(BSDDIR1)/cmpdst.c $(RUNCC) $(CFLAGS) -c $(BSDDIR1)/cmpdst.c newzmat-bsd.o: $(BSDDIR)/newzmat-bsd.F $(RUNCPP) $(DIMENS) $(BSDDIR)/newzmat-bsd.F newzmat-bsd.f $(RUNF77) $(FFLAGS) -c newzmat-bsd.f rm -f newzmat-bsd.f newzmat-bsd.c # testrt: testrt.o: $(BSDDIR)/testrt.F $(RUNCPP) $(DIMENS) $(BSDDIR)/testrt.F testrt.f $(RUNF77) $(FFLAGS) -c testrt.f rm -f testrt.f testrt.c # # Exceptional compilation commands for utility and md routines.: # mdutil.o: $(RUNCC) $(CFLAGS) -c $(BSDDIR)/mdutil.c captlz.o: $(RUNCPP) $(DIMENS) $(@:o=F) $(@:o=f) $(RUNF77) $(FFLAGS) -fargument-alias -c $(@:o=f) rm -f $(@:o=c) $(@:o=f) fillel.o: fillel.F cp fillel.F fillel.f $(RUNF77) $(FFLAGS) -c fillel.f rm -f fillel.f fillel.c getrep.o putbas.o: sed -e '1,9999s/????/####/' <$(@:o=F) | sed -e '1,9999s/??/##/' >$(@:o=FF) $(RUNCPP) $(DIMENS) $(@:o=FF) $(@:o=ff) sed -e '1,9999s/####/????/' <$(@:o=ff) | sed -e '1,9999s/##/??/' >$(@:o=f) $(RUNF77) $(FFLAGS) -c $(@:o=f) rm -f $(@:o=c) $(@:o=f) $(@:o=ff) # # How to built links which are not distributed to other sites: # localx: (cd local ; make -f local.make ESSLLOC='$(ESSLLOC)' OPTFLAG='$(OPTFLAG)') extrasx: (cd extras ; make -f extras.make ESSLLOC='$(ESSLLOC)' OPTFLAG='$(OPTFLAG)') rpac.make: ln -s i386.make rpac.make UTILS = cphfutil.F osutil.F putil.F utilam.F utilnz.F $(BSDDIR)/mdutil.F util.prj: $(UTILS) cat $(UTILS) >util.F $(RUNCPP) $(DIMENS) util.F util.f forchek $(FCHEKFLAGS) util.f rm -f util.f util.F aim.o golden.o svd.o svd1.o svdnao.o svdsol.o symaim.o: $(RUNCPP) $(DIMENS) $(@:o=F) $(@:o=f) $(RUNF77) $(FNOOPT64) -c $*.f rm -f $(@:o=f) $(@:o=c) aintgs.o anlyze.o bd0402.o bintgs.o dencor.o dmat2.o dntaim.o epseta.o eroute.o \ fact.o gcona.o glpint.o gparse.o intaim.o lmoanl.o prtloc.o proorb.o putcpu.o rxirc.o ss.o \ trspn2.o: $(RUNCPP) $(DIMENS) $(@:o=F) $(@:o=f) $(RUNF77) $(FNOOPT) -c $*.f rm -f $(@:o=f) $(@:o=c) as4.o cortbl.o ellaim.o erfcin.o icosa.o locmo.o maktrn.o putchr.o putcst.o qcscal.o scat20.o symscl.o valtbl.o ztab.o: $(RUNCPP) $(DIMENS) $(@:o=F) $(@:o=f) $(RUNF77) $(FOPT1) -c $*.f rm -f $(@:o=f) $(@:o=c) cntr07.o cnvg.o dhc.o dsadsb.o dwful1.o fixraf.o fixreg.o mndomo.o pulay.o qcde.o recur1.o recur2.o recurf.o smlujn.o: $(RUNCPP) $(DIMENS) $(@:o=F) $(@:o=f) $(RUNF77) $(FOPT2) -c $*.f rm -f $(@:o=f) $(@:o=c) calc0m.o: $(RUNCPP) $(DIMENS) $(@:o=F) $(@:o=f) $(RUNF77) $(FOPT2UN) -c $*.f rm -f $(@:o=f) $(@:o=c) omltlv.o: $(RUNCPP) $(DIMENS) $(@:o=F) $(@:o=f) $(RUNF77) $(FOPT2VC) -c $*.f rm -f $(@:o=f) $(@:o=c) MARCHOBJ = dummy.o util.so: $(GAULIBA) dummy.o $(BLAS) ld -shared -o util.so dummy.o --whole-archive util.a \ --no-whole-archive $(BLAS) # # Here are rules specific to the Gaussian/Linda parallel version: # RUNFLC = flc EXELS = l302.exel l502.exel l506.exel l508.exel l510.exel l602.exel l701.exel l703.exel l906.exel \ l913.exel l914.exel l1002.exel l1014.exel l1101.exel l1110.exel l1112.exel LOBJMD = chain.lo drum.lo LOBJOS = lindev.lo prlin1.lo prlin3.lo prrfsu.lo prsmsu.lo LOBJAM = caldsu.lo cdlin1.lo glinin.lo glinlo.lo glinre.lo LOBJNZ = tplchk.lo LOBJ906 = d2lin1.lo linde2.lo on4mp2.lo OBJLS = $(LOBJMD) $(LOBJOS) $(LOBJAM) $(LOBJNZ) mdutil-linda.o LFILES= $(EXELS) linda-dummy linda-exe .F.lo: $(RUNCPP) $(DIMENS) -DGAUSS_LINDA $*.F $*.fl $(RUNFLC) -linda compile_args "$(FFLAGS)" -c $*.fl rm -f $*.fl .F.fl: $(RUNCPP) $(DIMENS) -DGAUSS_LINDA $*.F $*.fl linda: $(LFILES) linda-dummy: linda-dummy.o $(RUNCC) $(LFLAGS) $(PARSWITCH) -o linda-dummy linda-dummy.o \ $(EXTOBJ) $(EXTRAS) $(GAULIB) $(ESSLLIB) /usr/pgi/linux86/lib/libpgftnrtl.a \ /usr/pgi/linux86/lib/libpgc.a -lm linda-dummy.o: $(BSDDIR)/linda-dummy.c $(RUNCC) $(CFLAGS) -c $(BSDDIR)/linda-dummy.c linda-exe: rm -fr linda-exe mkdir linda-exe (cd linda-exe ; $(BSDDIR1)/linda-ln .. linda-dummy $(EXELS)) .F.exel: $(RUNFSP) -e m$* $(BSDDIR)/main.F make $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) $*.a m$*.lo $(OBJLS) $(RUNFLC) -linda link_args "$(LFLAGS) $(PARSWITCH) $(ESSLLIB)" \ -o $*.exel m$*.lo $(OBJLS) $(EXTOBJ) $*.a $(EXTRAS) $(GAULIB) \ $(EXTRALIB) rm -f m$*.* l906.exel: l906.a $(LOBJ906) $(RUNFSP) -e m$* $(BSDDIR)/main.F make $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) $*.a m$*.lo $(OBJLS) $(RUNFLC) -linda link_args "$(LFLAGS) $(ESSLLIB)" -o $*.exel m$*.lo \ $(LOBJ906) $(OBJLS) $(EXTOBJ) $*.a $(EXTRAS) $(GAULIB) rm -f m$*.* l1014.exel: l1014.a l914.a l1112.a $(RUNFSP) -e m$* $(BSDDIR)/main.F make $(MAKELOC) OPTFLAG='$(OPTFLAG)' $(EXTRAS) $*.a m$*.lo $(OBJLS) $(RUNFLC) -linda link_args "$(LFLAGS) $(ESSLLIB)" -o $*.exel m$*.lo \ $(OBJLS) $(EXTOBJ) $*.a l1112.a l914.a $(EXTRAS) $(GAULIB) rm -f m$*.* $(LOBJ906): l906.F $(RUNFSP) -e $(@:.lo=) l906.F $(RUNCPP) $(DIMENS) -DGAUSS_LINDA $(@:.lo=.F) $(@:.lo=.fl) $(RUNFLC) -linda compile_args "$(FFLAGS)" -c $(@:.lo=.fl) rm -f $(@:.lo=.F) $(@:.lo=.fl) $(LOBJAM): utilam.F $(RUNFSP) -e $(@:.lo=) utilam.F $(RUNCPP) $(DIMENS) -DGAUSS_LINDA $(@:.lo=.F) $(@:.lo=.fl) $(RUNFLC) -linda compile_args "$(FFLAGS)" -c $(@:.lo=.fl) rm -f $(@:.lo=.F) $(@:.lo=.fl) $(LOBJNZ): utilnz.F $(RUNFSP) -e $(@:.lo=) utilnz.F $(RUNCPP) $(IBMDEF) -DGAUSS_LINDA $(@:.lo=.F) $(@:.lo=.fl) $(RUNFLC) -linda compile_args "$(FFLAGS)" -c $(@:.lo=.fl) rm -f $(@:.lo=.F) $(@:.lo=.fl) $(LOBJMD): bsd/mdutil.F $(RUNFSP) -e $(@:.lo=) bsd/mdutil.F $(RUNCPP) $(DIMENS) -DGAUSS_LINDA $(@:.lo=.F) $(@:.lo=.fl) $(RUNFLC) -linda compile_args "$(FFLAGS)" -c $(@:.lo=.fl) rm -f $(@:.lo=.F) $(@:.lo=.fl) $(LOBJOS): osutil.F $(RUNFSP) -e $(@:.lo=) osutil.F $(RUNCPP) $(DIMENS) -DGAUSS_LINDA $(@:.lo=.F) $(@:.lo=.fl) $(RUNFLC) -linda compile_args "$(FFLAGS)" -c $(@:.lo=.fl) rm -f $(@:.lo=.F) $(@:.lo=.fl) mdutil-linda.o: bsd/mdutil.c ln -s bsd/mdutil.c $(@:.o=.c) $(RUNCC) $(CFLAGS) -DGAUSS_LINDA -c mdutil-linda.c rm -f $(@:.o=.c) # Rule for making generic utilities: GENERIC = x $(GENERIC): $(GENERIC).o $(RUNF77) $(FFLAGS) -o $(GENERIC) $(GENERIC).o $(EXTOBJ) $(EXTRAS) $(GAULIB) $(ESSLLIB) From chemistry-request@server.ccl.net Sun Jun 17 16:04:36 2001 Received: from eros.iqm.unicamp.br ([143.106.51.200]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5HK4Z506174 for ; Sun, 17 Jun 2001 16:04:35 -0400 Received: (from hermes@localhost) by eros.iqm.unicamp.br (8.11.1/8.11.1) id f54D33v87359; Mon, 4 Jun 2001 10:03:03 -0300 (BRT) (envelope-from hermes) Date: Mon, 4 Jun 2001 10:03:03 -0300 From: Hermes Fernandes de Souza To: Mirco Meniconi Cc: chemistry@ccl.net Subject: Re: CCL:free sowftware for ab-initio calculation Message-ID: <20010604100303.A87113@eros.iqm.unicamp.br> References: <001101c0ea7f$d8b72000$0e0dfa8d@chimfarm.unipg.it> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Mailer: Mutt 1.0.1i In-Reply-To: <001101c0ea7f$d8b72000$0e0dfa8d@chimfarm.unipg.it>; from mirco.me@inwind.it on Fri, Jun 01, 2001 at 11:47:13AM +0200 On Fri, Jun 01, 2001 at 11:47:13AM +0200, Mirco Meniconi wrote: > Dear all, > > I am looking for a free software capable of performing > DFT and ab-initio calculations. > do you know anything? > You can take a look in nwchem http://www.emsl.pnl.gov:2080/docs/nwchem/ The following quantum mechanical methods are available to calculate energies and analytic first derivatives with respect to atomic coordinates. Second derivatives are computed by finite difference of the first derivatives. Self Consistent Field (SCF) or Hartree Fock (RHF, UHF, high-spin ROHF). Gaussian Density Functional Theory (DFT), using many local and non-local exchange-correlation potentials (RHF or UHF) with formal and scaling. Spin-orbit DFT (SODFT), using many local and non-local exchange-correlation potentials (UHF). MP2 including semi-direct using frozen core and RHF and UHF reference. Complete active space SCF (CASSCF). > > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > -- Hermes hermes@iqm.unicamp.br From chemistry-request@server.ccl.net Sun Jun 17 17:50:44 2001 Received: from lacebark.ntu.edu.au ([138.80.63.12]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f5HLog507354 for ; Sun, 17 Jun 2001 17:50:42 -0400 Received: (qmail 13859 invoked by uid 200); 18 Jun 2001 06:58:40 +0930 Date: Mon, 18 Jun 2001 06:58:39 +0930 From: Brian Salter-Duke To: chemistry@ccl.net Subject: Re: CCL:phase/orbitals Message-ID: <20010618065839.A19474@lacebark.ntu.edu.au> Mail-Followup-To: chemistry@ccl.net References: <20010616191631.29223.qmail@web4904.mail.yahoo.com> Mime-Version: 1.0 Content-Type: text/plain; charset=IBM-850 Content-Disposition: inline Content-Transfer-Encoding: 8bit User-Agent: Mutt/1.3.10i In-Reply-To: <20010616191631.29223.qmail@web4904.mail.yahoo.com>; from sengensun@yahoo.com on Sat, Jun 16, 2001 at 12:16:31PM -0700 On Sat, Jun 16, 2001 at 12:16:31PM -0700, Sengen Sun wrote: > I would compare the molecular orbitals to the orbital > of the moon or the earth. They are all a concept of > space. The difference is the non-classical or > classical objects that occupy the space. I would agree > if you say either the orbitals observable or not > observable, because I understand what you mean if say > either yes or no. The space of vacuum exists > physically or not? I would agree whatever your answer > is, because I understand the essence of the concept. > At least, I don’t care yes or no. An understanding in > my mind is crucial. > Let me give an example. Suppose you could measure 2 > electron density distributions in the 3-dimensional > space for a singlet di-anionic state and a neutral > state of a certain molecule, and suppose you could > overcome the problems of electron correlation, > Born-Oppenheimer approximation, relativistic effect, > …etc. A subtraction between these two distributions > could give a picture of LUMO of the neutral molecule. > I would not object to your saying that the LUMO is > observed in such a case, because I understand what you > did. What you really did was a measure of the > 3-dimensional space of the LUMO. I have to disagree. You have merely observed the difference between two total densities. The concept of the LUMO here only comes into force via Koopmans approximation which is an approximation. Also if you have "evercome .. Born-Oppemheimer approxination ,,", can you really talk about "electron" densities? > Strictly say, no > crystal structures at the atomic level can be > “observed”. What you can really do is to collect some > signals from an instrument, and then do calculations, > calculations, and calculations. Finally you “draw” the > x-ray crystal structure instead of “observe” or “see”. > But it is fine to me if you say that you can see or > observe the crystal structure or a 3-dimensional > space. I would pay more attention to the technical > issue - how they are observed. > MOs are 3-dimensional space domains for electrons to > reside. Electrons in a ground state occupy space > domains that are different from those in an excited > state. Based on photoelectron spectroscopy, single MOs > as a 3-dimensional space have a clear physical meaning > to me (therefore, a physical concept?). In principle, > the 3-dimensional space is measurable (observable?), > just like that a micro object is measurable. Again, I must disagree. Phoroelectron spectroscopy tells you nothing about orbitals except via Koopmans theorem. It tells you about total ion states. > That is what I think. After all, this kind of > discussion is extremely interesting. Thanks. > Cheers! Here I agree. This discussion is interesting. Cheers, Brian. > > __________________________________________________ > Do You Yahoo!? > Spot the hottest trends in music, movies, and more. > http://buzz.yahoo.com/ > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > -- Associate Professor Brian Salter-Duke (Brian Duke) b_duke@lacebark.ntu.edu.au Chemistry, School of BECS, SITE, NT University, Darwin, NT 0909, Australia. Phone 08-89466702. Fax 08-89466847. http://www.smps.ntu.edu.au/