Make PGI compiler work and make.arch more generic.

Author: baradi09

README.rst

@@ -21,22 +21,25 @@ split into two parts:
 Compilation
 ===========
 
-Edit the file `make.arch` to reflect your compiler and linker. Then issue
-``make``. This will build the following components:
+Edit the file `make.arch` to reflect your compiler and linker. Then you can
+issue one of the following commands:
 
-* The library `libdftd3.a` and necessery module files (`*.mod`) in the directory
-  `lib/`.
+* ``make lib``: to build the library `libdftd3.a` and the necessary
+  module files (`*.mod`) in the directory `lib/`.
 
-* The command line tool `dftd3` in the directory `prg/`.
+* ``make dftd3``: to build the executable `dftd3` in the directory `prg/`.
 
-* A simple tester for the library (`testapi`( in the directory `test/`. The
-  source code of this tester demonstrates how the library can be used.
+* ``make testapi``: to build a simple tester for the library (`testapi`) in the
+  directory `test/`. The source code of this tester demonstrates how the library
+  can be used by third party codes.
+
+If you just issue ``make``, all three targets will be compiled.
 
 
 Credits
 =======
 
-When using the library or the DFTD3 tool, please cite:
+When using the library or the dftd3 tool, please cite:
 
   S. Grimme, J. Antony, S. Ehrlich and H. Krieg
   J. Chem. Phys, 132 (2010), 154104.

make.arch

@@ -1,43 +1,32 @@
-#--------------------------------------------------------------------------
- OSTYPE=LINUXL
-# source /usr/qc/lf95/csh_setup nicht vergessen (Lahey compiler)
-# source /usr/qc/intel/compiler70/ia32/bin/ifcvars.csh (Intel compiler)
-#--------------------------------------------------------------------------
+# Make your choice
+ARCH = x86_64-linux-gcc
 
-#--------------------------------------------------------------------------
-
-ifeq ($(OSTYPE),LINUXL)
-  #FC = lf95 
-  FC = ifort
-  #FC = gfortran
-  #LN = lf95
-  LN = ifort -static
-  #LN = gfortran
-  FCFLAGS= -O -C -traceback -g
-  #FCFLAGS = -O -openmp -I$(MKLROOT)/include -mkl=parallel
-  #LNFLAGS = -openmp -I$(MKLROOT)/include -mkl=parallel
-  #FCFLAGS = -O  --chk a,e,s,u
-  #FCFLAGS = -O0 -g 
-  #LNFLAGS = -O0 -g
+ifeq ($(ARCH),x86_64-linux-gcc)
+FC = gfortran
+LN = gfortran
+FCFLAGS =
+LNFLAGS =
 endif
 
-ifeq ($(OSTYPE),LINUXI)
-  FC = ifort 
-  LN = ifort   
-  FCFLAGS = -w90 -O
-  #LNFLAGS =
+ifeq ($(ARCH),x86_64-linux-intel)
+FC = ifort 
+LN = ifort   
+FCFLAGS =
+LNFLAGS =
 endif                     
 
-ifeq ($(COMP),nagfor)
+ifeq ($(ARCH),x86_64-linux-nag)
+# NOTE: you'll have to uncomment the function "system" at the end
+# of prg/extras.f90 when you want to build also the dftd3 standalone program
 FC = nagfor
 LN = nagfor
-FCFLAGS = -nan -C #-ieee=full
+FCFLAGS =
 LNFLAGS =
 endif
 
-ifeq ($(COMP),ifort)
-FC = ifort
-LN = ifort
-FCFLAGS = -C
-LNFLAGS =
+ifeq ($(ARCH),x86_64-linux-pgi)
+FC = pgfortran
+LN = pgfortran
+FCFLAGS =
+LNFLAGS = 
 endif

prg/extras.f90

@@ -97,8 +97,7 @@ subroutine rdpar(dtmp,version,s6,s18,rs6,rs18,alp)
       return
     end if
     ! read parameter file from home directory
-    !call system('hostname > .tmpx')
-    call execute_command_line('hostname > .tmpx')
+    call system('hostname > .tmpx')
     open(unit=43,file='.tmpx')
     read(43,'(a)')ftmp
     close(43,status='delete')
@@ -802,8 +801,7 @@ subroutine wregrad(nat,xyz,iat,edisp,g)
     close(42)
     close(43)
 
-    !call system('mv gradient.tmp gradient')
-    call execute_command_line('mv gradient.tmp gradient')
+    call system('mv gradient.tmp gradient')
 
     ! write file energy
     j=1
@@ -836,8 +834,7 @@ subroutine wregrad(nat,xyz,iat,edisp,g)
     close(42)
     close(43)
 
-    !call system('mv energy.tmp energy')
-    call execute_command_line('mv energy.tmp energy')
+    call system('mv energy.tmp energy')
 
   end subroutine wregrad
 
@@ -2081,4 +2078,13 @@ subroutine removebksl(str)
   end subroutine removebksl
 
 
+  ! Uncomment this, if you work with the nagfor compiler
+  !subroutine system(command)
+  !  character(*), intent(in) :: command
+  !
+  !  call execute_command_line(command)
+  !
+  !end subroutine system
+
+
 end module dftd3_extras