From 6fbab0fabfe40267bfab5987698749b288548dbc Mon Sep 17 00:00:00 2001 From: "Igor S. Gerasimov" Date: Mon, 7 Feb 2022 07:46:41 +0900 Subject: [PATCH 2/2] Add compilation with gfortran --- Makefile_noGUI_gfortran | 197 ++++++++++++++++++++++++++++++++++++++++ noGUI_gfortran.sh | 33 +++++++ 2 files changed, 230 insertions(+) create mode 100644 Makefile_noGUI_gfortran create mode 100644 noGUI_gfortran.sh diff --git a/Makefile_noGUI_gfortran b/Makefile_noGUI_gfortran new file mode 100644 index 0000000..5074d12 --- /dev/null +++ b/Makefile_noGUI_gfortran @@ -0,0 +1,197 @@ +OPT = -O0 -fopenmp -ffree-line-length-none -cpp + +LIB = -lopenblas +FC = gfortran +EXE = Multiwfn +LIBRETAPATH = ./libreta_slow + +objects = define.o util.o Bspline.o sym.o libreta.o function.o sub.o integral.o Lebedev-Laikov.o \ +DFTxclib.o edflib.o fparser.o fileIO.o spectrum.o DOS.o Multiwfn.o 0123dim.o LSB.o \ +population.o orbcomp.o bondorder.o topology.o excittrans.o otherfunc.o \ +otherfunc2.o otherfunc3.o O1.o surfana.o procgriddata.o AdNDP.o fuzzy.o CDA.o basin.o \ +orbloc.o visweak.o EDA.o CDFT.o ETS_NOCV.o atmraddens.o NAONBO.o grid.o PBC.o hyper_polar.o deloc_aromat.o \ +minpack.o ean.o hrr_012345.o eanvrr_012345.o boysfunc.o + +default : $(objects) + $(FC) $(OPT) $(objects) $(LIB) -o $(EXE) + @echo " ------------------------------------------------------ " + @echo " Multiwfn has been successfully built." + @echo " ------------------------------------------------------ " + +clean: + rm -f $(EXE) *.o *.mod + +cleanmultiwfn: + mkdir tmplib + mv libreta.o ean.o hrr_012345.o eanvrr_012345.o boysfunc.o libreta.mod hrr.mod ean.mod eanvrr.mod boysfunc.mod tmplib + rm -f $(EXE) *.o *.mod + mv tmplib/* ./ + rm -r tmplib + +cleanlibreta: + rm -f $(EXE) libreta.o ean.o hrr_012345.o eanvrr_012345.o \ + boysfunc.o libreta.mod hrr.mod ean.mod eanvrr.mod boysfunc.mod + + +#Define modules that used by other files + +define.o : define.f90 + $(FC) $(OPT) -c define.f90 + +Bspline.o : Bspline.f90 + $(FC) $(OPT) -c Bspline.f90 + +util.o : util.f90 define.o + $(FC) $(OPT) -c util.f90 + +function.o : function.f90 define.o util.o Bspline.o libreta.o + $(FC) $(OPT) -c function.f90 + +modules = define.o util.o function.o + + +#Library or adpated third-part codes + +DFTxclib.o : DFTxclib.F + $(FC) $(OPT) -c DFTxclib.F + +Lebedev-Laikov.o : Lebedev-Laikov.F + $(FC) $(OPT) -c Lebedev-Laikov.F + +sym.o : sym.F + $(FC) $(OPT) -c sym.F + +edflib.o : edflib.f90 + $(FC) $(OPT) -c edflib.f90 + +atmraddens.o : atmraddens.f90 + $(FC) $(OPT) -c atmraddens.f90 + +minpack.o : minpack.f90 + $(FC) $(OPT) -c minpack.f90 + +fparser.o : fparser.f90 + $(FC) $(OPT) -c fparser.f90 + + +#Others + +sub.o : sub.f90 $(modules) + $(FC) $(OPT) -c sub.f90 + +integral.o : integral.f90 $(modules) + $(FC) $(OPT) -c integral.f90 + +fileIO.o : fileIO.f90 $(modules) + $(FC) $(OPT) -c fileIO.f90 + +spectrum.o : spectrum.f90 $(modules) + $(FC) $(OPT) -c spectrum.f90 + +DOS.o : DOS.f90 $(modules) + $(FC) $(OPT) -c DOS.f90 + +Multiwfn.o : Multiwfn.f90 $(modules) + $(FC) $(OPT) -c Multiwfn.f90 + +0123dim.o : 0123dim.f90 $(modules) + $(FC) $(OPT) -c 0123dim.f90 + +LSB.o : LSB.f90 $(modules) + $(FC) $(OPT) -c LSB.f90 + +population.o : population.f90 $(modules) + $(FC) $(OPT) -c population.f90 + +orbcomp.o : orbcomp.f90 $(modules) + $(FC) $(OPT) -c orbcomp.f90 + +bondorder.o : bondorder.f90 $(modules) + $(FC) $(OPT) -c bondorder.f90 + +topology.o : topology.f90 $(modules) + $(FC) $(OPT) -c topology.f90 + +excittrans.o : excittrans.f90 $(modules) + $(FC) $(OPT) -c excittrans.f90 + +otherfunc.o : otherfunc.f90 $(modules) + $(FC) $(OPT) -c otherfunc.f90 + +otherfunc2.o : otherfunc2.f90 $(modules) + $(FC) $(OPT) -c otherfunc2.f90 + +otherfunc3.o : otherfunc3.f90 $(modules) + $(FC) $(OPT) -c otherfunc3.f90 + +O1.o : O1.f90 $(modules) + $(FC) $(OPT) -c O1.f90 + +surfana.o : surfana.f90 $(modules) + $(FC) $(OPT) -c surfana.f90 + +procgriddata.o : procgriddata.f90 $(modules) + $(FC) $(OPT) -c procgriddata.f90 + +AdNDP.o : AdNDP.f90 $(modules) + $(FC) $(OPT) -c AdNDP.f90 + +fuzzy.o : fuzzy.f90 $(modules) + $(FC) $(OPT) -c fuzzy.f90 + +CDA.o : CDA.f90 $(modules) + $(FC) $(OPT) -c CDA.f90 + +basin.o : basin.f90 $(modules) + $(FC) $(OPT) -c basin.f90 + +orbloc.o : orbloc.f90 $(modules) + $(FC) $(OPT) -c orbloc.f90 + +visweak.o : visweak.f90 $(modules) + $(FC) $(OPT) -c visweak.f90 + +EDA.o : EDA.f90 $(modules) + $(FC) $(OPT) -c EDA.f90 + +CDFT.o : CDFT.f90 $(modules) + $(FC) $(OPT) -c CDFT.f90 + +ETS_NOCV.o : ETS_NOCV.f90 $(modules) + $(FC) $(OPT) -c ETS_NOCV.f90 + +NAONBO.o : NAONBO.f90 $(modules) + $(FC) $(OPT) -c NAONBO.f90 + +grid.o : grid.f90 $(modules) + $(FC) $(OPT) -c grid.f90 + +PBC.o : PBC.f90 $(modules) + $(FC) $(OPT) -c PBC.f90 + +hyper_polar.o : hyper_polar.f90 $(modules) + $(FC) $(OPT) -c hyper_polar.f90 + +deloc_aromat.o : deloc_aromat.f90 $(modules) + $(FC) $(OPT) -c deloc_aromat.f90 + + + +# Interfaces of libreta to Multiwfn + +libreta.o: ${LIBRETAPATH}/libreta.f90 ean.o hrr_012345.o eanvrr_012345.o boysfunc.o + $(FC) $(OPT) -c ${LIBRETAPATH}/libreta.f90 + +# Pure libreta files + +ean.o: ${LIBRETAPATH}/ean.f90 hrr_012345.o eanvrr_012345.o boysfunc.o ${LIBRETAPATH}/ean_data1.h ${LIBRETAPATH}/ean_data2.h + $(FC) $(OPT) -c ${LIBRETAPATH}/ean.f90 + +hrr_012345.o: ${LIBRETAPATH}/hrr_012345.f90 + $(FC) $(OPT) -c ${LIBRETAPATH}/hrr_012345.f90 + +eanvrr_012345.o: ${LIBRETAPATH}/eanvrr_012345.f90 boysfunc.o + $(FC) $(OPT) -c ${LIBRETAPATH}/eanvrr_012345.f90 + +boysfunc.o: ${LIBRETAPATH}/boysfunc.f90 ${LIBRETAPATH}/boysfunc_data1.h ${LIBRETAPATH}/boysfunc_data2.h + $(FC) $(OPT) -c ${LIBRETAPATH}/boysfunc.f90 diff --git a/noGUI_gfortran.sh b/noGUI_gfortran.sh new file mode 100644 index 0000000..66208c9 --- /dev/null +++ b/noGUI_gfortran.sh @@ -0,0 +1,33 @@ +#!/bin/bash +rm -rf noGUI_gfortran +mkdir noGUI_gfortran +cp ./Makefile_noGUI_gfortran noGUI_gfortran/Makefile +cp *.a noGUI_gfortran +cp *.F noGUI_gfortran +cp -r libreta_slow noGUI_gfortran +cp -r libreta_fast noGUI_gfortran +for f90 in *.f90 +do +grep -v -E "use dislin_d|use plot|use GUI|call gifmod|call pngmod|call angle|\ +call drawdomaingui|call drawmolgui|call drawplanegui|call drawisosurgui|call drawmoltopogui|\ +call drawsurfanalysis|call drawbasinintgui|call drawmol|call drawcurve|call drawscatter|\ +call drawmatcolor|call drawplane|call useclrind|metafl|call window|scrmod|imgfmt|\ +call page|disini|hwfont|axslen|axspos|wintit|call ticks|errmod|labdig|call name|\ +setgrf|call graf|setrgb|call dash|call grid|call solid|call curve|call color|box2d|\ +endgrf|xaxgit|disfin|disini|call ticks|errmod|legini|legtit|call frame|legpos|leglin|\ +legpat|swgfnt|setscr|symfil|messag|imgfmt|complx|sursze|call center|rlmess|call rline|\ +call height|setxid|winsiz|autres|ax3len|crvmat|getscr|ticpos|call labels|call dot|\ +winsiz|namdis|call linwid|call legend|call setboxgui|call selfilegui|call selcolor|\ +call setcolor|call clridx2rgb|call minigui|call texmod|call triplx|call legopt|call myline|call hname|\ +call setgraphformat|call setfil|call SETVLT|call AXSSCL|call GETPOS" $f90 -i > noGUI_gfortran/$f90 +done +cp Bspline.f90 noGUI_gfortran +cp fparser.f90 noGUI_gfortran +pushd noGUI_gfortran +sed "s/directory=/file=/" *.f90 -i +sed "/kmp_[sg]et_stacksize_s/Id" Multiwfn.f90 -i +sed "/mkl_set_num_threads/Id" Multiwfn.f90 -i +popd +echo "Now you should run:" +echo "cd noGUI_gfortran" +echo "make -j" -- 2.33.1