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The following changes have to be made to the Public Domain
version of Mopac 7, as available at the Computational Chemistry Archive:
gopher://www.ccl.net:73/11/software/SOURCES/FORTRAN/mopac7_sources
in order to compile it with f2c/gcc combo for MS DOS machine.
In addition to the problems reported by Jiro TOYODA <[email protected]>,
Eberhard Heuser-Hofmann <[email protected]> and
[email protected] (Dr. James Stewart) (see original messages at
the same URL), several common block and call argument list mismatches,
variable names misspellings, uninitialized variables etc. were fixed.
Additionally, test data from Mopac6 PD distribution (available at URL
gopher://www.ccl.net:73/11/software/SOURCES/FORTRAN/mopac6_sources)
was added. Although this version seems to reproduce the heats of
formation given in test samples, there is no guarantee it will work
for anything else :-)
Note for COSMO users: Although (after fixing several problems in the
original mopac code) COSMO heats of formation (reported in JCS Perkin
Trans II, 1993, pp 799-805) are now reproduced reasonably well (withing
few tenths of kcal) and geometry optimization now works both with BFGS
and EF, COSMO implementation in Mopac7 is probably not as solid as it
could have been.
Makefile is configured for cross-compiler running on SGI machine, so
some changes will be necessary in order to use it on other platforms.
In order to apply these changes, you will need patch, available from
the usual places (e.g. ftp://prep.ai.mit.edu/pub/gnu).
Serge Pachkovsky, [email protected]
diff -cdN ../src.old//1scf.dat ./1scf.dat
*** ../src.old//1scf.dat
--- ./1scf.dat Thu Jan 26 14:22:19 1995
***************
*** 0 ****
--- 1,211 ----
+ SYMMETRY 1SCF GRADIENTS
+ Formaldehyde, for Demonstration Purposes
+ HEAT OF FORMATION SHOULD BE -32.8819 KCAL
+ O 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2902
+ C 1.2164870 1 0.000000 0 0.000000 0 1 0 0 0.2921
+ H 1.1061273 1 123.510934 1 0.000000 0 2 1 0 -0.0010
+ H 1.1061273 0 123.510934 0 -179.999994 0 2 1 3 -0.0010
+
+ 3 1 4
+ 3 2 4
+
+ 1SCF T=25M GRADIENTS PULAY PRECISE
+ DOUBLET RHF ETHYL RADICAL
+ CALCULATED HEAT OF FORMATION SHOULD BE = 12.824
+ C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1384
+ C 1.4791477 1 0.000000 0 0.000000 0 1 0 0 0.0558
+ H 1.1093748 1 111.309966 1 0.000000 0 2 1 0 -0.0023
+ H 1.1094442 1 111.719813 1 120.266333 1 2 1 3 -0.0035
+ H 1.1096173 1 110.109742 1 -119.815906 1 2 1 3 0.0005
+ H 1.0819233 1 121.212473 1 38.132703 1 1 2 3 0.0437
+ H 1.0817007 1 121.505329 1 -142.585074 1 1 2 3 0.0443
+
+ 1SCF PRECISE GRADIENTS PULAY BIRADICAL SYMMETRY
+ BIRADICAL FORM OF ETHYLENE
+ CALCULATED HEAT OF FORMATION SHOULD BE = 45.146
+ C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1003
+ C 1.4411597 1 0.000000 0 0.000000 0 1 0 0 -0.1003
+ H 1.0815188 1 120.939334 1 0.000000 0 2 1 0 0.0501
+ H 1.0815188 0 120.939334 0 180.000000 0 2 1 3 0.0501
+ H 1.0815188 0 120.939334 0 90.000000 0 1 2 3 0.0501
+ H 1.0815188 0 120.939334 0 -90.000000 0 1 2 3 0.0501
+
+ 3 1 4 5 6
+ 3 2 4 5 6
+
+ MECI DEBUG 1SCF PULAY EXCITED SYMMETRY
+ EXCITED SINGLET STATE OF D2D ETHYLENE
+ CALCULATED HEAT OF FORMATION SHOULD BE = 106.651
+ C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0931
+ C 1.3297665 1 0.000000 0 0.000000 0 1 0 0 -0.0920
+ H 1.1003051 1 125.388161 1 0.000000 0 2 1 0 0.0462
+ H 1.1003051 0 125.388161 0 180.000000 0 2 1 3 0.0462
+ H 1.1003051 0 125.388161 0 90.000000 0 1 2 3 0.0463
+ H 1.1003051 0 125.388161 0 -90.000000 0 1 2 3 0.0463
+
+ 3 1 4 5 6
+ 3 2 4 5 6
+
+ GRADIENTS PULAY TRIPLET SYMMETRY NOANCI SCFCRT=1.D-9 1SCF
+ RHF TRIPLET FORM OF D2D ETHYLENE
+ CALCULATED HEAT OF FORMATION SHOULD BE = 45.136
+ C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1003
+ C 1.4414372 1 0.000000 0 0.000000 0 1 0 0 -0.1003
+ H 1.0819773 1 120.961344 1 0.000000 0 2 1 0 0.0501
+ H 1.0819773 0 120.961344 0 180.000000 0 2 1 3 0.0501
+ H 1.0819773 0 120.961344 0 90.000000 0 1 2 3 0.0501
+ H 1.0819773 0 120.961344 0 -90.000000 0 1 2 3 0.0501
+
+ 3 1 4 5 6
+ 3 2 4 5 6
+
+ 1SCF GRADIENTS PULAY UHF SYMMETRY
+ UHF SINGLET FORM OF D2D ETHYLENE
+ CALCULATED HEAT OF FORMATION SHOULD BE = 39.724
+ C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0984
+ C 1.4336926 1 0.000000 0 0.000000 0 1 0 0 -0.0984
+ H 1.0845074 1 121.394373 1 0.000000 0 2 1 0 0.0492
+ H 1.0845074 0 121.394373 0 180.000000 0 2 1 3 0.0492
+ H 1.0845074 0 121.394373 0 90.000000 0 1 2 3 0.0492
+ H 1.0845074 0 121.394373 0 -90.000000 0 1 2 3 0.0492
+
+ 3 1 4 5 6
+ 3 2 4 5 6
+
+ 1SCF GRADIENTS UHF HYPERFINE
+ UHF DOUBLET CALCULATION OF ETHYL RADICAL
+ CALCULATED HEAT OF FORMATION SHOULD BE = 10.546
+ C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1337
+ C 1.4757902 1 0.000000 0 0.000000 0 1 0 0 0.0516
+ H 1.1108691 1 111.273246 1 0.000000 0 2 1 0 -0.0017
+ H 1.1095905 1 111.932278 1 120.651973 1 2 1 3 -0.0035
+ H 1.1123214 1 110.544048 1 -119.359340 1 2 1 3 -0.0001
+ H 1.0826801 1 121.170463 1 44.960564 1 1 2 3 0.0432
+ H 1.0822837 1 121.670325 1 -135.692653 1 1 2 3 0.0442
+
+ 1SCF GRADIENTS TRIPLET PULAY UHF SYMMETRY
+ UHF TRIPLET FORM OF D2D ETHYLENE
+ CALCULATED HEAT OF FORMATION SHOULD BE = 41.668
+ C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1000
+ C 1.4365573 1 0.000000 0 0.000000 0 1 0 0 -0.1000
+ H 1.0835106 1 121.240393 1 0.000000 0 2 1 0 0.0500
+ H 1.0835106 0 121.240393 0 180.000000 0 2 1 3 0.0500
+ H 1.0835106 0 121.240393 0 90.000000 0 1 2 3 0.0500
+ H 1.0835106 0 121.240393 0 -90.000000 0 1 2 3 0.0500
+
+ 3 1 4 5 6
+ 3 2 4 5 6
+
+ GRADIENTS MINDO3 PULAY SYMMETRY 1SCF PRECISE
+ MINDO/3 CALCULATION OF FORMALDEHYDE
+ CALCULATED HEAT OF FORMATION SHOULD BE = -25.561
+ XX 0.0000000 0 0.000000 0 0.000000 0 0 0 0
+ H 1.0000000 0 0.000000 0 0.000000 0 1 0 0 -0.1091
+ C 1.1230407 1 180.000000 0 0.000000 0 2 1 0 0.6433
+ H 1.1230407 0 106.817852 1 180.000000 0 3 2 1 -0.1091
+ O 1.1813937 1 126.591058 1 180.000000 0 3 2 4 -0.4250
+ XX 0.9800000 1 118.854084 1 180.000000 0 3 2 4
+
+ 3 1 4
+
+ GRADIENTS MINDO3 PULAY PRECISE 1SCF
+ MINDO/3 RHF CALCULATION OF ETHYL RADICAL
+ CALCULATED HEAT OF FORMATION SHOULD BE = 21.786
+ C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0871
+ C 1.4429517 1 0.000000 0 0.000000 0 1 0 0 0.1261
+ H 1.1104804 1 113.153612 1 0.000000 0 2 1 0 -0.0264
+ H 1.1109080 0 113.519501 0 120.856920 1 2 1 3 -0.0270
+ H 1.1123210 0 111.597420 0 -119.423264 0 2 1 3 -0.0264
+ H 1.0964460 0 122.469931 0 41.801964 0 1 2 3 0.0204
+ H 1.0964210 0 122.612868 0 -156.436885 0 1 2 3 0.0204
+
+ MMOK 1SCF GRADIENTS
+ Formamide
+ HEAT OF FORMATION SHOULD BE -39.381 KCAL
+ H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1889
+ N 0.9944977 1 0.000000 0 0.000000 0 1 0 0 -0.4301
+ H 0.9922729 1 115.682068 1 0.000000 0 2 1 0 0.1797
+ C 1.3889243 1 123.068510 1 -179.949693 1 2 1 3 0.3754
+ O 1.2269743 1 120.917841 1 -0.024668 1 4 2 1 -0.3704
+ H 1.1081569 1 114.505142 1 179.980350 1 4 2 1 0.0565
+
+ NOMM 1SCF GRADIENTS PM3
+ Formamide
+ HEAT OF FORMATION SHOULD BE -41.823857 KCAL
+ H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0600
+ N 0.9963059 1 0.000000 0 0.000000 0 1 0 0 -0.0312
+ H 0.9941621 1 113.012144 1 0.000000 0 2 1 0 0.0462
+ C 1.4128878 1 116.558032 1 135.656202 1 2 1 3 0.2141
+ O 1.2165264 1 118.501522 1 16.961282 1 4 2 1 -0.3693
+ H 1.1020440 1 117.785337 1 -167.664143 1 4 2 1 0.0803
+
+ 1SCF GRADIENTS OPEN(1,1) SYMMETRY ESR DEPVAR=1.0
+ Methyl radical
+ HEAT OF FORMATION SHOULD BE = 25.796 KCAL
+ C 0.0000000 0 28.000000 0 0.000000 0 0 0 0 -0.0901
+ XX 1.0778455 1 0.000000 0 0.000000 0 1 0 0
+ XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0
+ H 1.0778455 0 90.003666 1 180.000000 0 1 2 3 0.0300
+ H 1.0778455 0 90.003666 0 60.000000 0 1 2 3 0.0300
+ H 1.0778455 0 90.003666 0 -60.000000 0 1 2 3 0.0300
+
+ 2 1 4 5
+ 2 18 6
+ 4 2 5 6
+
+ SYMMETRY C.I.=(4,3) MICROS=16 1SCF GRADIENTS
+ HEAT OF FORMATION SHOULD BE -6.830
+
+ N 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2288
+ XX 1.0076190 1 0.000000 0 0.000000 0 1 0 0
+ XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0
+ H 1.0076190 0 113.280330 1 180.000000 0 1 2 3 0.0763
+ H 1.0076190 0 113.280330 0 60.000000 0 1 2 3 0.0763
+ H 1.0076190 0 113.280330 0 -60.000000 0 1 2 3 0.0763
+
+ 2 1 4 5 6
+ 4 2 5 6
+
+ MICROS
+ 11101110
+ 11101101
+ 11101011
+ 11100111
+ 11011110
+ 11011101
+ 11011011
+ 11010111
+ 10111110
+ 10111101
+ 10111011
+ 10110111
+ 01111110
+ 01111101
+ 01111011
+ 01110111
+ OPEN(2,2) MECI PRECISE GRADIENTS ROOT=2 SINGLET SYMMETRY T=25M 1SCF
+ BIRADICAL FORM OF ETHYLENE
+ HEAT OF FORMATION SHOULD BE = 106.651 KCAL
+ C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0925
+ C 1.3297679 1 0.000000 0 0.000000 0 1 0 0 -0.0925
+ H 1.1003061 1 125.388703 1 0.000000 0 2 1 0 0.0463
+ H 1.1003061 0 125.388703 0 -179.998172 1 2 1 3 0.0463
+ H 1.1003061 0 125.388703 0 89.999422 0 1 2 3 0.0463
+ H 1.1003061 0 125.388703 0 -90.000682 0 1 2 3 0.0463
+
+ 3 1 4 5 6
+ 3 2 4 5 6
+
+ SCFCRT=1.D-9 PRECISE GRADIENTS + OPEN(2,2) TRIPLET
+ SYMMETRY T=25M DEBUG 1SCF LARGE DEBUG MECI
+ BIRADICAL FORM OF ETHYLENE
+ CALCULATED HEAT OF FORMATION SHOULD BE = 45.1355
+ C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1003
+ C 1.4411244 1 0.000000 0 0.000000 0 1 0 0 -0.1003
+ H 1.0814687 1 120.931175 1 0.000000 0 2 1 0 0.0502
+ H 1.0814687 0 120.931175 0 180.000000 0 2 1 3 0.0502
+ H 1.0814687 0 120.931175 0 90.000000 0 1 2 3 0.0502
+ H 1.0814687 0 120.931175 0 -90.000000 0 1 2 3 0.0502
+
+ 3 1 4 5 6
+ 3 2 4 5 6
diff -cdN ../src.old//Makefile ./Makefile
*** ../src.old//Makefile Tue Jan 26 01:11:48 1993
--- ./Makefile Fri Mar 10 08:54:16 1995
***************
*** 7,29 ****
# make Makes the MOPAC file
# make clean Clean up disk to minimum config
#
! FFLAGS = -O -c -static
HDRS = SIZES
- SRCS:sh = ls *.f
- OBJS = $(SRCS:.f=.o)
- SIZEDEPSRC:sh = grep -l -i ' INCLUDE ' *.f; true
- SIZEDEPEND = $(SIZEDEPSRC:.f=.o)
! mopac.exe: SIZES $(OBJS)
! @echo -n "Loading mopac.exe ... "
! f77 -O $(OBJS) -o mopac.exe
@echo "done"
clean:
! rm -f $(OBJS)
! $(SIZEDEPEND): $$< $(HDRS)
! $(FC) $(FFLAGS) $<
###
--- 7,96 ----
# make Makes the MOPAC file
# make clean Clean up disk to minimum config
#
! F77 = ./f77pc
! CC = gcc
! FFLAGS = -A -b i386-any-go32 -O2 -finline-functions -ffast-math -m486
! LD = gcc -b i386-any-go32 -Wl,-Map,mopac.map
! LIBS = -lf2c -lm
! #
! #F77 = f77
! #CC = cc
! #FFLAGS = -non_shared -static -O2 -g3
! #LD = $(F77) $(FFLAGS)
! #LIBS =
! #
! RM = rm
HDRS = SIZES
! FLARGE = greenf.f esp.f
! DUMMIES = fdummy.f
! FEXTRA = $(FLARGE)
! FSRCS = \
! aababc.f addfck.f addhcr.f addnuc.f analyt.f anavib.f axis.f block.f \
! bonds.f brlzon.f btoc.f calpar.f capcor.f cdiag.f chrge.f cnvg.f \
! compfg.f consts.f cqden.f datin.f dcart.f delmol.f delri.f denrot.f \
! densit.f depvar.f deri0.f deri1.f deri2.f deri21.f deri22.f deri23.f \
! deritr.f deriv.f dernvo.f ders.f dfock2.f dfpsav.f dgemm.f dgemv.f \
! dger.f dgetf2.f dgetrf.f dgetri.f diag.f diat.f diat2.f diegrd.f \
! dielen.f diis.f dijkl1.f dijkl2.f dipind.f dipole.f dlaswp.f dofs.f \
! dot.f drc.f drcout.f dtrmm.f dtrmv.f dtrsm.f dtrti2.f dtrtri.f dvfill.f \
! ef.f enpart.f exchng.f ffhpol.f flepo.f fmat.f fock1.f fock2.f \
! force.f formxy.f forsav.f frame.f freqcy.f geout.f geoutg.f getgeg.f \
! getgeo.f getsym.f gettxt.f gmetry.f gover.f grid.f h1elec.f \
! haddon.f hcore.f helect.f hqrii.f ijkl.f ilaenv.f initsv.f interp.f \
! iter.f jcarin.f linmin.f local.f locmin.f lsame.f makpol.f mamult.f \
! matou1.f matout.f matpak.f meci.f mecid.f mecih.f mecip.f moldat.f \
! molval.f mopac.f mullik.f mult.f nllsq.f nuchar.f parsav.f partxy.f \
! pathk.f paths.f perm.f polar.f powsav.f powsq.f prtdrc.f quadr.f \
! react1.f reada.f readmo.f refer.f repp.f rotat.f rotate.f rsp.f \
! search.f second.f setupg.f solrot.f swap.f sympro.f symtry.f symtrz.f \
! thermo.f timer.f timout.f update.f vecprt.f writmo.f wrtkey.f \
! wrttxt.f xerbla.f xyzint.f $(FEXTRA)
!
! CSRCS = f2c_mopac.c
!
! OBJS = $(FSRCS:.f=.o) $(CSRCS:.c=.o)
! MOPAC = mopac
! MOPACSHELL = mopac.csh
! BINDIR = /usr/local/bin
! OWNER = root.bin
!
! $(MOPAC): f77pc SIZES $(OBJS)
! @echo -n "Loading $@ ... "
! $(LD) -o $@ $(OBJS) $(LIBS)
@echo "done"
+ .SUFFIXES: .c .f
+
+ f77pc: f77pc.c
+ $(CC) -o f77pc f77pc.c
+
+ $(FSRCS:.f=.o): $($@:.o=.f)
+ $(F77) -c $(FFLAGS) $(@:.o=.f)
+
+ $(CSRCS:.c=.o): $($@:.o=.c)
+ $(F77) -c $(FFLAGS) $(@:.o=.c)
+
clean:
! $(RM) $(OBJS) $(FSRCS:.f=.c) $(DUMMIES:.f=.c) $(FLARGE:.f=.c) $(DUMMIES:.f=.o) $(FLARGE:.f=.o)
+ cleandepend:
+ $(RM) $(SIZEDEPEND) *.trace core
! cleanall: clean
! $(RM) $(MOPAC)
!
! deinstall:
! $(RM) $(BINDIR)/$(MOPAC) $(BINDIR)/$(MOPACSHELL)
!
! install: $(MOPAC) $(MOPACSHELL)
! strip $(MOPAC)
! chmod 755 $(MOPAC) $(MOPACSHELL)
! chown $(OWNER) $(MOPAC) $(MOPACSHELL)
! /bin/cp -p $(MOPAC) $(BINDIR)/$(MOPAC)
! /bin/cp -p $(MOPACSHELL) $(BINDIR)/$(MOPACSHELL)
!
! ftnchek:
! ftnchek -array=2 -volatile -wordsize=4 -common=2 -pure=no -truncation=no -verbose=no -pretty=no -calltree $(SRCS)
###
diff -cdN ../src.old//Makefile.big ./Makefile.big
*** ../src.old//Makefile.big
--- ./Makefile.big Fri Mar 10 08:36:40 1995
***************
*** 0 ****
--- 1,96 ----
+ #
+ # Makefile for making the executable of program MOPAC
+ #
+ #
+ # Valid Commands of this makefile
+ #
+ # make Makes the MOPAC file
+ # make clean Clean up disk to minimum config
+ #
+ F77 = ./f77pc
+ CC = gcc
+ FFLAGS = -A -b i386-any-go32 -O2 -finline-functions -ffast-math -m486
+ LD = gcc -b i386-any-go32 -Wl,-Map,mopac.map
+ LIBS = -lf2c -lm
+ #
+ #F77 = f77
+ #CC = cc
+ #FFLAGS = -non_shared -static -O2 -g3
+ #LD = $(F77) $(FFLAGS)
+ #LIBS =
+ #
+ RM = rm
+ HDRS = SIZES
+
+ FLARGE = greenf.f esp.f
+ DUMMIES = fdummy.f
+ FEXTRA = $(FLARGE)
+ FSRCS = \
+ aababc.f addfck.f addhcr.f addnuc.f analyt.f anavib.f axis.f block.f \
+ bonds.f brlzon.f btoc.f calpar.f capcor.f cdiag.f chrge.f cnvg.f \
+ compfg.f consts.f cqden.f datin.f dcart.f delmol.f delri.f denrot.f \
+ densit.f depvar.f deri0.f deri1.f deri2.f deri21.f deri22.f deri23.f \
+ deritr.f deriv.f dernvo.f ders.f dfock2.f dfpsav.f dgemm.f dgemv.f \
+ dger.f dgetf2.f dgetrf.f dgetri.f diag.f diat.f diat2.f diegrd.f \
+ dielen.f diis.f dijkl1.f dijkl2.f dipind.f dipole.f dlaswp.f dofs.f \
+ dot.f drc.f drcout.f dtrmm.f dtrmv.f dtrsm.f dtrti2.f dtrtri.f dvfill.f \
+ ef.f enpart.f exchng.f ffhpol.f flepo.f fmat.f fock1.f fock2.f \
+ force.f formxy.f forsav.f frame.f freqcy.f geout.f geoutg.f getgeg.f \
+ getgeo.f getsym.f gettxt.f gmetry.f gover.f grid.f h1elec.f \
+ haddon.f hcore.f helect.f hqrii.f ijkl.f ilaenv.f initsv.f interp.f \
+ iter.f jcarin.f linmin.f local.f locmin.f lsame.f makpol.f mamult.f \
+ matou1.f matout.f matpak.f meci.f mecid.f mecih.f mecip.f moldat.f \
+ molval.f mopac.f mullik.f mult.f nllsq.f nuchar.f parsav.f partxy.f \
+ pathk.f paths.f perm.f polar.f powsav.f powsq.f prtdrc.f quadr.f \
+ react1.f reada.f readmo.f refer.f repp.f rotat.f rotate.f rsp.f \
+ search.f second.f setupg.f solrot.f swap.f sympro.f symtry.f symtrz.f \
+ thermo.f timer.f timout.f update.f vecprt.f writmo.f wrtkey.f \
+ wrttxt.f xerbla.f xyzint.f $(FEXTRA)
+
+ CSRCS = f2c_mopac.c
+
+ OBJS = $(FSRCS:.f=.o) $(CSRCS:.c=.o)
+ MOPAC = mopac
+ MOPACSHELL = mopac.csh
+ BINDIR = /usr/local/bin
+ OWNER = root.bin
+
+ $(MOPAC): f77pc SIZES $(OBJS)
+ @echo -n "Loading $@ ... "
+ $(LD) -o $@ $(OBJS) $(LIBS)
+ @echo "done"
+
+ .SUFFIXES: .c .f
+
+ f77pc: f77pc.c
+ $(CC) -o f77pc f77pc.c
+
+ $(FSRCS:.f=.o): $($@:.o=.f)
+ $(F77) -c $(FFLAGS) $(@:.o=.f)
+
+ $(CSRCS:.c=.o): $($@:.o=.c)
+ $(F77) -c $(FFLAGS) $(@:.o=.c)
+
+ clean:
+ $(RM) $(OBJS) $(FSRCS:.f=.c) $(DUMMIES:.f=.c) $(FLARGE:.f=.c) $(DUMMIES:.f=.o) $(FLARGE:.f=.o)
+
+ cleandepend:
+ $(RM) $(SIZEDEPEND) *.trace core
+
+ cleanall: clean
+ $(RM) $(MOPAC)
+
+ deinstall:
+ $(RM) $(BINDIR)/$(MOPAC) $(BINDIR)/$(MOPACSHELL)
+
+ install: $(MOPAC) $(MOPACSHELL)
+ strip $(MOPAC)
+ chmod 755 $(MOPAC) $(MOPACSHELL)
+ chown $(OWNER) $(MOPAC) $(MOPACSHELL)
+ /bin/cp -p $(MOPAC) $(BINDIR)/$(MOPAC)
+ /bin/cp -p $(MOPACSHELL) $(BINDIR)/$(MOPACSHELL)
+
+ ftnchek:
+ ftnchek -array=2 -volatile -wordsize=4 -common=2 -pure=no -truncation=no -verbose=no -pretty=no -calltree $(SRCS)
+
+ ###
diff -cdN ../src.old//Makefile.sml ./Makefile.sml
*** ../src.old//Makefile.sml
--- ./Makefile.sml Fri Mar 10 08:54:12 1995
***************
*** 0 ****
--- 1,96 ----
+ #
+ # Makefile for making the executable of program MOPAC
+ #
+ #
+ # Valid Commands of this makefile
+ #
+ # make Makes the MOPAC file
+ # make clean Clean up disk to minimum config
+ #
+ F77 = ./f77pc
+ CC = gcc
+ FFLAGS = -A -b i386-any-go32 -O2 -finline-functions -ffast-math -m486
+ LD = gcc -b i386-any-go32 -Wl,-Map,mopac.map
+ LIBS = -lf2c -lm
+ #
+ #F77 = f77
+ #CC = cc
+ #FFLAGS = -non_shared -static -O2 -g3
+ #LD = $(F77) $(FFLAGS)
+ #LIBS =
+ #
+ RM = rm
+ HDRS = SIZES
+
+ FLARGE = greenf.f esp.f
+ DUMMIES = fdummy.f
+ FEXTRA = $(DUMMIES)
+ FSRCS = \
+ aababc.f addfck.f addhcr.f addnuc.f analyt.f anavib.f axis.f block.f \
+ bonds.f brlzon.f btoc.f calpar.f capcor.f cdiag.f chrge.f cnvg.f \
+ compfg.f consts.f cqden.f datin.f dcart.f delmol.f delri.f denrot.f \
+ densit.f depvar.f deri0.f deri1.f deri2.f deri21.f deri22.f deri23.f \
+ deritr.f deriv.f dernvo.f ders.f dfock2.f dfpsav.f dgemm.f dgemv.f \
+ dger.f dgetf2.f dgetrf.f dgetri.f diag.f diat.f diat2.f diegrd.f \
+ dielen.f diis.f dijkl1.f dijkl2.f dipind.f dipole.f dlaswp.f dofs.f \
+ dot.f drc.f drcout.f dtrmm.f dtrmv.f dtrsm.f dtrti2.f dtrtri.f dvfill.f \
+ ef.f enpart.f exchng.f ffhpol.f flepo.f fmat.f fock1.f fock2.f \
+ force.f formxy.f forsav.f frame.f freqcy.f geout.f geoutg.f getgeg.f \
+ getgeo.f getsym.f gettxt.f gmetry.f gover.f grid.f h1elec.f \
+ haddon.f hcore.f helect.f hqrii.f ijkl.f ilaenv.f initsv.f interp.f \
+ iter.f jcarin.f linmin.f local.f locmin.f lsame.f makpol.f mamult.f \
+ matou1.f matout.f matpak.f meci.f mecid.f mecih.f mecip.f moldat.f \
+ molval.f mopac.f mullik.f mult.f nllsq.f nuchar.f parsav.f partxy.f \
+ pathk.f paths.f perm.f polar.f powsav.f powsq.f prtdrc.f quadr.f \
+ react1.f reada.f readmo.f refer.f repp.f rotat.f rotate.f rsp.f \
+ search.f second.f setupg.f solrot.f swap.f sympro.f symtry.f symtrz.f \
+ thermo.f timer.f timout.f update.f vecprt.f writmo.f wrtkey.f \
+ wrttxt.f xerbla.f xyzint.f $(FEXTRA)
+
+ CSRCS = f2c_mopac.c
+
+ OBJS = $(FSRCS:.f=.o) $(CSRCS:.c=.o)
+ MOPAC = mopac
+ MOPACSHELL = mopac.csh
+ BINDIR = /usr/local/bin
+ OWNER = root.bin
+
+ $(MOPAC): f77pc SIZES $(OBJS)
+ @echo -n "Loading $@ ... "
+ $(LD) -o $@ $(OBJS) $(LIBS)
+ @echo "done"
+
+ .SUFFIXES: .c .f
+
+ f77pc: f77pc.c
+ $(CC) -o f77pc f77pc.c
+
+ $(FSRCS:.f=.o): $($@:.o=.f)
+ $(F77) -c $(FFLAGS) $(@:.o=.f)
+
+ $(CSRCS:.c=.o): $($@:.o=.c)
+ $(F77) -c $(FFLAGS) $(@:.o=.c)
+
+ clean:
+ $(RM) $(OBJS) $(FSRCS:.f=.c) $(DUMMIES:.f=.c) $(FLARGE:.f=.c) $(DUMMIES:.f=.o) $(FLARGE:.f=.o)
+
+ cleandepend:
+ $(RM) $(SIZEDEPEND) *.trace core
+
+ cleanall: clean
+ $(RM) $(MOPAC)
+
+ deinstall:
+ $(RM) $(BINDIR)/$(MOPAC) $(BINDIR)/$(MOPACSHELL)
+
+ install: $(MOPAC) $(MOPACSHELL)
+ strip $(MOPAC)
+ chmod 755 $(MOPAC) $(MOPACSHELL)
+ chown $(OWNER) $(MOPAC) $(MOPACSHELL)
+ /bin/cp -p $(MOPAC) $(BINDIR)/$(MOPAC)
+ /bin/cp -p $(MOPACSHELL) $(BINDIR)/$(MOPACSHELL)
+
+ ftnchek:
+ ftnchek -array=2 -volatile -wordsize=4 -common=2 -pure=no -truncation=no -verbose=no -pretty=no -calltree $(SRCS)
+
+ ###
diff -cdN ../src.old//SIZES ./SIZES
*** ../src.old//SIZES Wed Jun 16 05:13:40 1993
--- ./SIZES Fri Mar 10 08:54:28 1995
***************
*** 10,18 ****
* ISYBYL = 1 IF MOPAC IS TO BE USED IN THE SYBYL PACKAGE, =0 OTHERWISE
* SEE ALSO NMECI, NPULAY AND MESP AT THE END OF THIS FILE
*
! PARAMETER (MAXHEV=30, MAXLIT=30)
PARAMETER (MAXTIM=3600, MAXDMP=3600)
! PARAMETER (ISYBYL=1)
*
************************************************************************
*
--- 10,18 ----
* ISYBYL = 1 IF MOPAC IS TO BE USED IN THE SYBYL PACKAGE, =0 OTHERWISE
* SEE ALSO NMECI, NPULAY AND MESP AT THE END OF THIS FILE
*
! PARAMETER (MAXHEV=60, MAXLIT=60)
PARAMETER (MAXTIM=3600, MAXDMP=3600)
! PARAMETER (ISYBYL=0)
*
************************************************************************
*
***************
*** 43,53 ****
PARAMETER (MPACK=(MAXORB*(MAXORB+1))/2)
PARAMETER (MAXPR=6*MAXORB)
PARAMETER (MAXALL=4*MAXHEV+3*MAXLIT)
! PARAMETER (NMECI=11, NPULAY=MPACK, MMCI=60)
PARAMETER (MESP=50000)
PARAMETER (LENABC=400)
PARAMETER (LENAB2=LENABC*(LENABC+5))
PARAMETER (NPPA = 1082, MAXNSS = 500)
PARAMETER (MAXDEN=10*MAXHEV+MAXLIT)
************************************************************************
*DECK MOPAC
--- 43,55 ----
PARAMETER (MPACK=(MAXORB*(MAXORB+1))/2)
PARAMETER (MAXPR=6*MAXORB)
PARAMETER (MAXALL=4*MAXHEV+3*MAXLIT)
! PARAMETER (NMECI=8, NPULAY=MPACK, MMCI=60)
PARAMETER (MESP=50000)
PARAMETER (LENABC=400)
PARAMETER (LENAB2=LENABC*(LENABC+5))
PARAMETER (NPPA = 1082, MAXNSS = 500)
PARAMETER (MAXDEN=10*MAXHEV+MAXLIT)
+ *
+ PARAMETER (IGREEN=600000)
************************************************************************
*DECK MOPAC
diff -cdN ../src.old//SIZES.BIG ./SIZES.BIG
*** ../src.old//SIZES.BIG
--- ./SIZES.BIG Mon Jan 30 08:55:30 1995
***************
*** 0 ****
--- 1,55 ----
+ *COMDECK SIZES
+ ************************************************************************
+ * THIS FILE CONTAINS ALL THE ARRAY SIZES FOR USE IN MOPAC.
+ *
+ * THERE ARE ONLY 5 PARAMETERS THAT THE PROGRAMMER NEED SET:
+ * MAXHEV = MAXIMUM NUMBER OF HEAVY ATOMS (HEAVY: NON-HYDROGEN ATOMS)
+ * MAXLIT = MAXIMUM NUMBER OF HYDROGEN ATOMS.
+ * MAXTIM = DEFAULT TIME FOR A JOB. (SECONDS)
+ * MAXDMP = DEFAULT TIME FOR AUTOMATIC RESTART FILE GENERATION (SECS)
+ * ISYBYL = 1 IF MOPAC IS TO BE USED IN THE SYBYL PACKAGE, =0 OTHERWISE
+ * SEE ALSO NMECI, NPULAY AND MESP AT THE END OF THIS FILE
+ *
+ PARAMETER (MAXHEV=60, MAXLIT=60)
+ PARAMETER (MAXTIM=3600, MAXDMP=3600)
+ PARAMETER (ISYBYL=0)
+ *
+ ************************************************************************
+ *
+ * THE FOLLOWING CODE DOES NOT NEED TO BE ALTERED BY THE PROGRAMMER
+ *
+ ************************************************************************
+ *
+ * ALL OTHER PARAMETERS ARE DERIVED FUNCTIONS OF THESE TWO PARAMETERS
+ *
+ * NAME DEFINITION
+ * NUMATM MAXIMUM NUMBER OF ATOMS ALLOWED.
+ * MAXORB MAXIMUM NUMBER OF ORBITALS ALLOWED.
+ * MAXPAR MAXIMUM NUMBER OF PARAMETERS FOR OPTIMISATION.
+ * N2ELEC MAXIMUM NUMBER OF TWO ELECTRON INTEGRALS ALLOWED.
+ * MPACK AREA OF LOWER HALF TRIANGLE OF DENSITY MATRIX.
+ * MORB2 SQUARE OF THE MAXIMUM NUMBER OF ORBITALS ALLOWED.
+ * MAXHES AREA OF HESSIAN MATRIX
+ * MAXALL LARGER THAN MAXORB OR MAXPAR.
+ ************************************************************************
+ PARAMETER (VERSON=7.00D0)
+ PARAMETER (NUMATM=MAXHEV+MAXLIT)
+ PARAMETER (MAXORB=4*MAXHEV+MAXLIT)
+ PARAMETER (MAXPAR=3*NUMATM)
+ PARAMETER (MAXBIG=MAXORB*MAXORB*2)
+ PARAMETER (N2ELEC=(50*MAXHEV*(MAXHEV-1)+10*MAXHEV*MAXLIT
+ + +(MAXLIT*(MAXLIT-1))/2))
+ PARAMETER (MAXHES=(MAXPAR*(MAXPAR+1))/2,MORB2=MAXORB**2)
+ PARAMETER (MPACK=(MAXORB*(MAXORB+1))/2)
+ PARAMETER (MAXPR=6*MAXORB)
+ PARAMETER (MAXALL=4*MAXHEV+3*MAXLIT)
+ PARAMETER (NMECI=8, NPULAY=MPACK, MMCI=60)
+ PARAMETER (MESP=50000)
+ PARAMETER (LENABC=400)
+ PARAMETER (LENAB2=LENABC*(LENABC+5))
+ PARAMETER (NPPA = 1082, MAXNSS = 500)
+ PARAMETER (MAXDEN=10*MAXHEV+MAXLIT)
+ *
+ PARAMETER (IGREEN=600000)
+ ************************************************************************
+ *DECK MOPAC
diff -cdN ../src.old//SIZES.SML ./SIZES.SML
*** ../src.old//SIZES.SML
--- ./SIZES.SML Mon Jan 30 15:47:45 1995
***************
*** 0 ****
--- 1,59 ----
+ *COMDECK SIZES
+ ************************************************************************
+ * THIS FILE CONTAINS ALL THE ARRAY SIZES FOR USE IN MOPAC.
+ *
+ * THERE ARE ONLY 5 PARAMETERS THAT THE PROGRAMMER NEED SET:
+ * MAXHEV = MAXIMUM NUMBER OF HEAVY ATOMS (HEAVY: NON-HYDROGEN ATOMS)
+ * MAXLIT = MAXIMUM NUMBER OF HYDROGEN ATOMS.
+ * MAXTIM = DEFAULT TIME FOR A JOB. (SECONDS)
+ * MAXDMP = DEFAULT TIME FOR AUTOMATIC RESTART FILE GENERATION (SECS)
+ * ISYBYL = 1 IF MOPAC IS TO BE USED IN THE SYBYL PACKAGE, =0 OTHERWISE
+ * SEE ALSO NMECI, NPULAY AND MESP AT THE END OF THIS FILE
+ *
+ * For a small version, do not forget to use FDUMMY sources instead
+ * of FLARGE ones in Makefile!
+ *
+ PARAMETER (MAXHEV=15, MAXLIT=24)
+ PARAMETER (MAXTIM=3600, MAXDMP=3600)
+ PARAMETER (ISYBYL=0)
+ *
+ ************************************************************************
+ *
+ * THE FOLLOWING CODE DOES NOT NEED TO BE ALTERED BY THE PROGRAMMER
+ *
+ ************************************************************************
+ *
+ * ALL OTHER PARAMETERS ARE DERIVED FUNCTIONS OF THESE TWO PARAMETERS
+ *
+ * NAME DEFINITION
+ * NUMATM MAXIMUM NUMBER OF ATOMS ALLOWED.
+ * MAXORB MAXIMUM NUMBER OF ORBITALS ALLOWED.
+ * MAXPAR MAXIMUM NUMBER OF PARAMETERS FOR OPTIMISATION.
+ * N2ELEC MAXIMUM NUMBER OF TWO ELECTRON INTEGRALS ALLOWED.
+ * MPACK AREA OF LOWER HALF TRIANGLE OF DENSITY MATRIX.
+ * MORB2 SQUARE OF THE MAXIMUM NUMBER OF ORBITALS ALLOWED.
+ * MAXHES AREA OF HESSIAN MATRIX
+ * MAXALL LARGER THAN MAXORB OR MAXPAR.
+ ************************************************************************
+ PARAMETER (VERSON=7.00D0)
+ PARAMETER (NUMATM=MAXHEV+MAXLIT)
+ PARAMETER (MAXORB=4*MAXHEV+MAXLIT)
+ PARAMETER (MAXPAR=3*NUMATM)
+ PARAMETER (MAXBIG=MAXORB*MAXORB*2)
+ PARAMETER (N2ELEC=(50*MAXHEV*(MAXHEV-1)+10*MAXHEV*MAXLIT
+ + +(MAXLIT*(MAXLIT-1))/2))
+ PARAMETER (MAXHES=(MAXPAR*(MAXPAR+1))/2,MORB2=MAXORB**2)
+ PARAMETER (MPACK=(MAXORB*(MAXORB+1))/2)
+ PARAMETER (MAXPR=6*MAXORB)
+ PARAMETER (MAXALL=4*MAXHEV+3*MAXLIT)
+ PARAMETER (NMECI=8, NPULAY=MPACK, MMCI=60)
+ PARAMETER (MESP=50000)
+ PARAMETER (LENABC=400)
+ PARAMETER (LENAB2=LENABC*(LENABC+5))
+ PARAMETER (NPPA = 1082, MAXNSS = 500)
+ PARAMETER (MAXDEN=10*MAXHEV+MAXLIT)
+ * For a small version, disable green functions support, since they need
+ * a horrible amount of memory
+ PARAMETER (IGREEN=0)
+ ************************************************************************
+ *DECK MOPAC
diff -cdN ../src.old//addfck.f ./addfck.f
*** ../src.old//addfck.f Tue Apr 20 03:38:08 1993
--- ./addfck.f Thu Jan 26 10:30:30 1995
***************
*** 6,12 ****
1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2),
2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA),
3 BH(LENABC)
! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC)
COMMON /DIRVEC/ DIRVEC(3,NPPA), NN(3,NUMATM)
C COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
C 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
--- 6,12 ----
1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2),
2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA),
3 BH(LENABC)
! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC), NNX(2,NUMATM)
COMMON /DIRVEC/ DIRVEC(3,NPPA), NN(3,NUMATM)
C COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
C 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
diff -cdN ../src.old//addhcr.f ./addhcr.f
*** ../src.old//addhcr.f Tue Apr 20 03:38:08 1993
--- ./addhcr.f Wed Jan 25 15:46:37 1995
***************
*** 5,11 ****
1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2),
2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA),
3 BH(LENABC)
! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
--- 5,11 ----
1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2),
2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA),
3 BH(LENABC)
! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC), NN(2,NUMATM)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
diff -cdN ../src.old//addnuc.f ./addnuc.f
*** ../src.old//addnuc.f Tue Apr 20 03:38:08 1993
--- ./addnuc.f Thu Mar 9 18:14:52 1995
***************
*** 5,15 ****
1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2),
2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA),
3 BH(LENABC)
! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
COMMON /CORE / CORE(107)
ENCLR=0.D0
I0=NPS2+NDEN*NPS
IDEN=0
--- 5,16 ----
1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2),
2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA),
3 BH(LENABC)
! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC), NN(2,NUMATM)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
COMMON /CORE / CORE(107)
+
ENCLR=0.D0
I0=NPS2+NDEN*NPS
IDEN=0
diff -cdN ../src.old//anavib.f ./anavib.f
*** ../src.old//anavib.f Tue Apr 20 03:38:08 1993
--- ./anavib.f Tue Jan 17 14:53:06 1995
***************
*** 57,63 ****
I1=-2
DO 70 I=1,J-1
I1=I1+3
! VDW=(VANRAD(NAT(I))+VANRAD(NAT(J)))*1.5
L=L+1
F(L)=0.D0
IF( RIJ(L) .LT. VDW) THEN
--- 57,63 ----
I1=-2
DO 70 I=1,J-1
I1=I1+3
! VDW=(VANRAD(NAT(I))+VANRAD(NAT(J)))*1.5D0
L=L+1
F(L)=0.D0
IF( RIJ(L) .LT. VDW) THEN
diff -cdN ../src.old//bonds.f ./bonds.f
*** ../src.old//bonds.f Tue Apr 20 03:38:08 1993
--- ./bonds.f Wed Jan 25 17:15:58 1995
***************
*** 26,34 ****
DIMENSION V(NUMATM),FV(NUMATM),SQ(NUMATM),AQ(NUMATM),TQ(NUMATM),
1PM(NUMATM),SP(NUMATM),SD(NUMATM),AUX(NUMATM,NUMATM),PSPIN(MPACK)
2,SPSA(NUMATM),SPSQ(NUMATM)
! DIMENSION DENW(MAXORB,MAXORB)
LOGICAL CI,NCI,KCI
! CHARACTER*80 KEYWRD
C
CI=(INDEX(KEYWRD,'C.I.')+INDEX(KEYWRD,'MECI').NE.0)
KCI=(INDEX(KEYWRD,'MICROS').EQ.0)
--- 26,34 ----
DIMENSION V(NUMATM),FV(NUMATM),SQ(NUMATM),AQ(NUMATM),TQ(NUMATM),
1PM(NUMATM),SP(NUMATM),SD(NUMATM),AUX(NUMATM,NUMATM),PSPIN(MPACK)
2,SPSA(NUMATM),SPSQ(NUMATM)
! C DIMENSION DENW(MAXORB,MAXORB)
LOGICAL CI,NCI,KCI
! CHARACTER*241 KEYWRD
C
CI=(INDEX(KEYWRD,'C.I.')+INDEX(KEYWRD,'MECI').NE.0)
KCI=(INDEX(KEYWRD,'MICROS').EQ.0)
***************
*** 59,71 ****
K=MU+NORBS*(M-1)
27 SUM=SUM+C(L)*CBETA(K)
23 ZKAPPA=ZKAPPA+SUM**2
! ZKAPPA=1.D0/(ZKAPPA/DFLOAT(NALPHA+NBETA)+0.5D0)
ELSE
IF(.NOT.CI.AND.NOPN.EQ.0.AND.NCI.AND.KCI) THEN
! ZKAPPA=1.0
ELSE
C****** ROHF CASE
! ZKAPPA=1.D0/(1.D0-(DFLOAT(NOPN)/DFLOAT(NELECS))/2.D0)
WRITE(6,'(10X,''ROHF ZKAPPA='',F10.5,2I5)') ZKAPPA,nopen,nclose
ENDIF
ENDIF
--- 59,71 ----
K=MU+NORBS*(M-1)
27 SUM=SUM+C(L)*CBETA(K)
23 ZKAPPA=ZKAPPA+SUM**2
! ZKAPPA=1.D0/(ZKAPPA/DBLE(NALPHA+NBETA)+0.5D0)
ELSE
IF(.NOT.CI.AND.NOPN.EQ.0.AND.NCI.AND.KCI) THEN
! ZKAPPA=1.0D0
ELSE
C****** ROHF CASE
! ZKAPPA=1.D0/(1.D0-(DBLE(NOPN)/DBLE(NELECS))/2.D0)
WRITE(6,'(10X,''ROHF ZKAPPA='',F10.5,2I5)') ZKAPPA,nopen,nclose
ENDIF
ENDIF
***************
*** 78,84 ****
IJ=IJ+1
K=NFIRST(J)
KK=NLAST(J)
! X=0.0
DO 30 IL=L,LL
DO 30 IH=K,KK
30 X=X+B(IL,IH)*B(IL,IH)
--- 78,84 ----
IJ=IJ+1
K=NFIRST(J)
KK=NLAST(J)
! X=0.0D0
DO 30 IL=L,LL
DO 30 IH=K,KK
30 X=X+B(IL,IH)*B(IL,IH)
diff -cdN ../src.old//btoc.f ./btoc.f
*** ../src.old//btoc.f Tue Apr 20 03:38:08 1993
--- ./btoc.f Wed Jan 25 15:46:06 1995
***************
*** 6,12 ****
1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2),
2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA),
3 BH(LENABC)
! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
--- 6,12 ----
1 COSURF(3,LENABC), SRAD(NUMATM),ABCMAT(LENAB2),
2 TM(3,3,NUMATM),QDEN(MAXDEN),DIRTM(3,NPPA),
3 BH(LENABC)
! 4 /SOLVI/ IATSP(LENABC+1),NAR(LENABC), NN(2,NUMATM)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
***************
*** 18,30 ****
10 COSURF(IX,I)=COSURF(IX,I)*RI+COORD(IX,J)
C FILLING B-MATRIX
I0=NPS2-NDEN
! IDEN=0.
DO 50 I=1,NUMAT
IA=NFIRST(I)
IDEL=NLAST(I)-IA
NATI=NAT(I)
! DDI=DD(NATI)*2*.529177
! QQI2=(.529177*QQ(NATI))**2
DO 20 IX=1,3
XX(IX)=COORD(IX,I)
20 CONTINUE
--- 18,30 ----
10 COSURF(IX,I)=COSURF(IX,I)*RI+COORD(IX,J)
C FILLING B-MATRIX
I0=NPS2-NDEN
! IDEN=0
DO 50 I=1,NUMAT
IA=NFIRST(I)
IDEL=NLAST(I)-IA
NATI=NAT(I)
! DDI=DD(NATI)*2*.529177D0
! QQI2=(.529177D0*QQ(NATI))**2
DO 20 IX=1,3
XX(IX)=COORD(IX,I)
20 CONTINUE
***************
*** 53,59 ****
50 IDEN=IDEN+1+IDEL**2
I1=NPS2+NDEN*NPS
C FILLING C-MATRIX
! FACT=-.5*2*13.6058*.5292*FEPSI
DO 110 I=1,NDEN
DO 80 K=1,NPS
BHK=0.D0
--- 53,59 ----
50 IDEN=IDEN+1+IDEL**2
I1=NPS2+NDEN*NPS
C FILLING C-MATRIX
! FACT=-.5D0*2*13.6058D0*.5292D0*FEPSI
DO 110 I=1,NDEN
DO 80 K=1,NPS
BHK=0.D0
***************
*** 72,78 ****
ABCMAT(I1)=FACT*CIJ
100 CONTINUE
110 CONTINUE
! I1=NSP2+NDEN*NSP
DO 120 I=1,NDEN
120 I1=I1+I
DO 130 I=1,NPS
--- 72,78 ----
ABCMAT(I1)=FACT*CIJ
100 CONTINUE
110 CONTINUE
! I1=NPS2+NDEN*NPS
DO 120 I=1,NDEN
120 I1=I1+I
DO 130 I=1,NPS
diff -cdN ../src.old//calpar.f ./calpar.f
*** ../src.old//calpar.f Tue Apr 20 03:38:08 1993
--- ./calpar.f Tue Jan 17 12:13:10 1995
***************
*** 126,160 ****
QQM(I)=QQ(I)
C CALCULATE ADDITIVE TERMS, IN ATOMIC UNITS.
JMAX=5
! GDD1= (P2*HSP(I)/(27.21* 4.*DD(I)**2))**(1./3.)
! GQQ= (P4*HPP/(27.21*48.*QQ(I)**4))**0.2
D1=GDD1