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Initial checkin: V3.1 Rev 1
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@baradi09
baradi09 committed Apr 3, 2016
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91 changes: 91 additions & 0 deletions Makefile
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PROG = ./dftd3

#--------------------------------------------------------------------------
OSTYPE=LINUXL
# source /usr/qc/lf95/csh_setup nicht vergessen (Lahey compiler)
# source /usr/qc/intel/compiler70/ia32/bin/ifcvars.csh (Intel compiler)
#--------------------------------------------------------------------------

OBJS1=dftd3.o copyc6.o

OBJS2 =

OBJS = $(OBJS1) $(OBJS2)
#--------------------------------------------------------------------------

ifeq ($(OSTYPE),LINUXL)
# FC = lf95
FC = ifort
# FC = gfortran
# CC = gcc
# LINKER = lf95
LINKER = ifort -static
# LINKER = gfortran
PREFLAG = -E -P
CCFLAGS = -O -DLINUX
FFLAGS= -O
# FFLAGS = -O -openmp -I$(MKLROOT)/include -mkl=parallel
# LFLAGS = -openmp -I$(MKLROOT)/include -mkl=parallel
# FFLAGS = -O --chk a,e,s,u
# FFLAGS = -O0 -g
# LFLAGS = -O0 -g
endif

ifeq ($(OSTYPE),LINUXI)
PREOPTS =
FC = ifort
CC = gcc
LINKER = ifort
LIBS =
# LIBS = -lmkl_ia32 -lmkl_lapack -lmkl_solver -lguide -lpthread -L/usr/qc/intel/mkl701/lib/32
PREFLAG = -E -P
CCFLAGS = -O -DLINUX
FFLAGS = -w90 -O
endif

# diese ziele gibts:
.PHONY: all
.PHONY: clean
# dieses ist das erste auftretende,
# wird also beim aufruf von make erzeugt (default)
all: $(PROG)


#--------------------------------------------------------------------------
# example.f: printversion.h
# example.f haengt von printversion.h ab
# wenn sich also printversion.h aendert, wird example.f
# (und damit auch example.o) neu gemacht.
# was auch geht:

#--------------------------------------------------------------------------
# implizite Regel zur Erzeugung von *.o aus *.F ausschalten
%.o: %.F

# aus *.F mache ein *.f
%.f: %.F
@echo "making $@ from $<"
$(CC) $(PREFLAG) $(PREOPTS) $< -o $@

# aus *.f mache ein *.o
%.o: %.f
@echo "making $@ from $<"
$(FC) $(FFLAGS) -c $< -o $@

# aus *.c mache ein *.o
%.o: %.c
@echo "making $@ from $<"
$(CC) $(CCFLAGS) -c $< -o $@

# linken
$(PROG): $(OBJS)
$(LINKER) $(OBJS) $(LIBS) -o $(PROG) $(LFLAGS)


#aufraeumen
clean:
rm -f *.o $(PROG)
rm -f $(patsubst %.F, %.f, $(wildcard *.F))


218 changes: 218 additions & 0 deletions copyc6.f
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CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
c copy from machine generated data statements inside pars.f
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

subroutine copyc6(fname,maxc,max_elem,c6ab,maxci,
. minc6,minc6list,maxc6,maxc6list)
implicit none
integer maxc,max_elem,maxci(max_elem),nlines,mima
real*8 c6ab(max_elem,max_elem,maxc,maxc,3)
character*(*) fname
logical minc6,maxc6,minc6list(max_elem),maxc6list(max_elem)

character*1 atmp
character*80 btmp
real*8 x,y,f,cn1,cn2,cmax,xx(10)
integer iat,jat,i,n,l,j,k,il,iadr,jadr,nn,kk
logical special
include 'pars.f'
c6ab=-1
maxci=0
c read file
kk=1
if(minc6.or.maxc6) then !only use values for cn=minimum
DO i=1,94
if (minc6list(i))then
c6ab(i,:,1,:,2)=10000000.0
c6ab(:,i,:,1,3)=10000000.0
endif
enddo


do nn=1,nlines
special=.false.
iat=int(pars(kk+1))
jat=int(pars(kk+2))
call limit(iat,jat,iadr,jadr)

if (minc6list(iat)) then !only CN=minimum for iat
special=.true.
maxci(iat)=1
maxci(jat)=max(maxci(jat),jadr)

if(pars(kk+3).le.c6ab(iat,jat,1,jadr,2)) then

c6ab(iat,jat,1,jadr,1)=pars(kk)
c6ab(iat,jat,1,jadr,2)=pars(kk+3)
c6ab(iat,jat,1,jadr,3)=pars(kk+4)

c6ab(jat,iat,jadr,1,1)=pars(kk)
c6ab(jat,iat,jadr,1,2)=pars(kk+4)
c6ab(jat,iat,jadr,1,3)=pars(kk+3)
endif
endif

if (minc6list(jat)) then !only CN=minimum for jat
special=.true.
maxci(iat)=max(maxci(iat),iadr)
maxci(jat)=1

if(pars(kk+4).le.c6ab(iat,jat,iadr,1,3)) then

c6ab(iat,jat,iadr,1,1)=pars(kk)
c6ab(iat,jat,iadr,1,2)=pars(kk+3)
c6ab(iat,jat,iadr,1,3)=pars(kk+4)

c6ab(jat,iat,1,iadr,1)=pars(kk)
c6ab(jat,iat,1,iadr,2)=pars(kk+4)
c6ab(jat,iat,1,iadr,3)=pars(kk+3)
endif
endif


if (minc6list(iat).and.minc6list(jat)) then !only CN=minimum for iat and jat
special=.true.
maxci(jat)=1
maxci(iat)=1

if(pars(kk+4).le.c6ab(iat,jat,1,1,3).and.
. pars(kk+3).le.c6ab(iat,jat,1,1,2)) then

c6ab(iat,jat,1,1,1)=pars(kk)
c6ab(iat,jat,1,1,2)=pars(kk+3)
c6ab(iat,jat,1,1,3)=pars(kk+4)

c6ab(jat,iat,1,1,1)=pars(kk)
c6ab(jat,iat,1,1,2)=pars(kk+4)
c6ab(jat,iat,1,1,3)=pars(kk+3)
endif
endif



if (maxc6list(iat)) then !only CN=maximum for iat
special=.true.

maxci(iat)=1
maxci(jat)=max(maxci(jat),jadr)

if(pars(kk+3).ge.c6ab(iat,jat,1,jadr,2)) then

c6ab(iat,jat,1,jadr,1)=pars(kk)
c6ab(iat,jat,1,jadr,2)=pars(kk+3)
c6ab(iat,jat,1,jadr,3)=pars(kk+4)

c6ab(jat,iat,jadr,1,1)=pars(kk)
c6ab(jat,iat,jadr,1,2)=pars(kk+4)
c6ab(jat,iat,jadr,1,3)=pars(kk+3)
endif
endif
if (maxc6list(jat)) then !only CN=maximum for jat
special=.true.

maxci(jat)=1
maxci(iat)=max(maxci(iat),iadr)

if(pars(kk+4).ge.c6ab(iat,jat,iadr,1,3)) then

c6ab(iat,jat,iadr,1,1)=pars(kk)
c6ab(iat,jat,iadr,1,2)=pars(kk+3)
c6ab(iat,jat,iadr,1,3)=pars(kk+4)

c6ab(jat,iat,1,iadr,1)=pars(kk)
c6ab(jat,iat,1,iadr,2)=pars(kk+4)
c6ab(jat,iat,1,iadr,3)=pars(kk+3)
endif
endif

if (maxc6list(iat).and.maxc6list(jat)) then !only CN=maximum for iat and jat
special=.true.
maxci(jat)=1
maxci(iat)=1

if(pars(kk+4).ge.c6ab(iat,jat,1,1,3).and.
. pars(kk+3).ge.c6ab(iat,jat,1,1,2)) then

c6ab(iat,jat,1,1,1)=pars(kk)
c6ab(iat,jat,1,1,2)=pars(kk+3)
c6ab(iat,jat,1,1,3)=pars(kk+4)

c6ab(jat,iat,1,1,1)=pars(kk)
c6ab(jat,iat,1,1,2)=pars(kk+4)
c6ab(jat,iat,1,1,3)=pars(kk+3)
endif
endif

if (minc6list(iat).and.maxc6list(jat)) then !only CN=minimum for iat
special=.true. !and CN=maximum jat
maxci(jat)=1
maxci(iat)=1

if(pars(kk+4).ge.c6ab(iat,jat,1,1,3).and.
. pars(kk+3).le.c6ab(iat,jat,1,1,2)) then

c6ab(iat,jat,1,1,1)=pars(kk)
c6ab(iat,jat,1,1,2)=pars(kk+3)
c6ab(iat,jat,1,1,3)=pars(kk+4)

c6ab(jat,iat,1,1,1)=pars(kk)
c6ab(jat,iat,1,1,2)=pars(kk+4)
c6ab(jat,iat,1,1,3)=pars(kk+3)
endif
endif

if (maxc6list(iat).and.minc6list(jat)) then !only CN=maximum for iat
special=.true. ! and CN=minimum for jat
maxci(jat)=1
maxci(iat)=1

if(pars(kk+4).le.c6ab(iat,jat,1,1,3).and.
. pars(kk+3).ge.c6ab(iat,jat,1,1,2)) then

c6ab(iat,jat,1,1,1)=pars(kk)
c6ab(iat,jat,1,1,2)=pars(kk+3)
c6ab(iat,jat,1,1,3)=pars(kk+4)

c6ab(jat,iat,1,1,1)=pars(kk)
c6ab(jat,iat,1,1,2)=pars(kk+4)
c6ab(jat,iat,1,1,3)=pars(kk+3)
endif
endif

if (.not.special) then

maxci(iat)=max(maxci(iat),iadr)
maxci(jat)=max(maxci(jat),jadr)

c6ab(iat,jat,iadr,jadr,1)=pars(kk)
c6ab(iat,jat,iadr,jadr,2)=pars(kk+3)
c6ab(iat,jat,iadr,jadr,3)=pars(kk+4)

c6ab(jat,iat,jadr,iadr,1)=pars(kk)
c6ab(jat,iat,jadr,iadr,2)=pars(kk+4)
c6ab(jat,iat,jadr,iadr,3)=pars(kk+3)
endif
kk=(nn*5)+1
enddo



else !no min/max at all
do nn=1,nlines
iat=int(pars(kk+1))
jat=int(pars(kk+2))
call limit(iat,jat,iadr,jadr)
maxci(iat)=max(maxci(iat),iadr)
maxci(jat)=max(maxci(jat),jadr)

c6ab(iat,jat,iadr,jadr,1)=pars(kk)
c6ab(iat,jat,iadr,jadr,2)=pars(kk+3)
c6ab(iat,jat,iadr,jadr,3)=pars(kk+4)

c6ab(jat,iat,jadr,iadr,1)=pars(kk)
c6ab(jat,iat,jadr,iadr,2)=pars(kk+4)
c6ab(jat,iat,jadr,iadr,3)=pars(kk+3)
kk=(nn*5)+1
enddo
endif
end subroutine copyc6
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