Minor refactorings.

Author: baradi09

GNUmakefile

@@ -9,7 +9,7 @@ include make.arch
 
 lib:
 	$(MAKE) -C lib FC="$(FC)" FCFLAGS="$(FCFLAGS)" LN="$(LN)" \
-            LNFLAGS="$(LNFLAGS)"
+            LNFLAGS="$(LNFLAGS)" SRCDIR="."
 
 dftd3: lib
 	$(MAKE) -C prg FC="$(FC)" FCFLAGS="$(FCFLAGS)" LN="$(LN)" \

lib/GNUmakefile

@@ -8,19 +8,23 @@
 # FCFLAGS  Fortran compiler flags
 # LN  Linker
 # LNFLAGS  Linker flags
+# SRCDIR  Folder, where source files can be found
 #
 ################################################################################
 .SUFFIX:
 .SUFFIX: .f90 .o
 
+LIBD3 = libdftd3.a
+
+all: $(LIBD3)
+
+vpath % $(SRCDIR)
+
 .PHONY: clean distclean
 
-LIBD3 = libdftd3.a
 
 OBJS  = api.o common.o core.o pars.o sizes.o
 
-all: $(LIBD3)
-
 $(LIBD3): $(OBJS)
 	ar r $@ $^
 

lib/common.f90

@@ -32,6 +32,9 @@ module dftd3_common
   ! Working precision (double precision)
   integer, parameter :: wp = kind(1.0d0)
 
+  ! Large integers
+  integer, parameter :: int64 = selected_int_kind(12)
+
   ! global ad hoc parameters
   real(wp), parameter :: k1 = 16.0
   real(wp), parameter :: k2 = 4./3.
@@ -50,7 +53,7 @@ module dftd3_common
   real(wp), parameter :: autokcal = 627.509541d0
   real(wp), parameter :: autoev = 27.21138505
   ! J/mol nm^6 - > au
-  real(wp), parameter :: c6conv = 1.d-3/2625.4999d0/((0.052917726d0)**6)
+  real(wp), parameter :: c6conv = 1.d-3/2625.4999d0/((autoang / 10.0d0)**6)
 
 
 contains

lib/core.f90

@@ -698,7 +698,7 @@ subroutine edisp(max_elem,maxc,n,xyz,iz,c6ab,mxc,r2r4,r0ab,rcov, &
     real(wp) cn(n)
     real(wp) r2ab(n*n),cc6ab(n*n),dmp(n*n),d2(3),t1,t2,t3,a1,a2,tmp2
     real(wp) abcthr
-    integer*2 icomp(n*n)
+    integer(int64) icomp(n*n)
     integer ij,ik,jk,k
 
     e6 =0

prg/extras.f90

@@ -579,12 +579,12 @@ subroutine rdcoord(fname,n,xyz,iat,fix,fdum)
 
     call readline(line,floats,strings,cs,cf)
     if (cf.eq.1.and.floats(1).gt.0) then
-      f=1./0.52917726d0
+      f=1.0d0 / autoang
       read(ich,'(A)',end=200)line
     else if (index(line,'$coord').ne.0) then
       f=1.0d0
     else if (index(line,'ang').ne.0) then
-      f=1./0.52917726d0
+      f=1.0d0 / autoang
     else if (index(line,'bohr').ne.0) then
       f=1.0d0
     end if
@@ -644,15 +644,15 @@ subroutine rdatomnumber(fname,n)
     if (line.eq."") goto 300
     call readline(line,floats,strings,cs,cf)
     if (cf.eq.1.and.floats(1).gt.0.and.cs.eq.0) then
-      f=1./0.52917726d0
+      f=1.0d0 / autoang
       ! write(*,*)floats(1)
       n=int(floats(1))
       close(ich)
       return
     else if (index(line,'$coord').ne.0) then
       f=1.0d0
     else if (index(line,'ang').ne.0) then
-      f=1./0.52917726d0
+      f=1.0d0 / autoang
     else if (index(line,'bohr').ne.0) then
       f=1.0d0
     end if
@@ -2004,7 +2004,7 @@ subroutine split(str,delims,before,sep)
         ibsl=0
         cycle
       end if
-      if (ch == '\\') then
+      if (ch == '\') then
         k=k+1
         before(k:k)=ch
         ibsl=1
@@ -2066,7 +2066,7 @@ subroutine removebksl(str)
         ibsl=0
         cycle
       end if
-      if (ch == '\\') then
+      if (ch == '\') then
         ibsl=1
         cycle
       end if