first commit

Makefile.aims

+
+
+run:
+	/opt/intel/compilers_and_libraries_2016.0.109/linux/mpi/intel64/bin/mpirun -n 2 python  ./callaims.py
+
+aims_w.so: aims_w.f90
+	f2py --f90exec=mpif90 --fcompiler=intelem  -m aims_w -c aims_w.f90  -L/home/vama/soft/chem2/fhi/devel/lib -laims.160620.scalapack.mpi
+
+clean:
+	rm  aims_w.so 

aims_w.f90

+    subroutine  aims_w (mpi_comm_global,path)
+      use mpi
+      implicit none
+      integer, intent(in) :: mpi_comm_global
+      integer :: comm
+      integer :: rank, size, nlen, ierr
+      character (len=MPI_MAX_PROCESSOR_NAME) :: pname
+      character (len=128) :: path
+      character (len=128) :: path1
+      comm= mpi_comm_global
+      if (comm == MPI_COMM_NULL) then
+       print *, 'You passed MPI_COMM_NULL !!!'
+      return
+      end if
+      call MPI_Comm_rank(comm, rank, ierr)
+      call MPI_Comm_size(comm, size, ierr)
+      call MPI_Get_processor_name(pname, nlen, ierr)
+      print *, 'Hello, World!', ' I am process ', rank, ' of ', size, ' on ', pname(1:nlen), '.'
+      print *,  mpi_comm_global
+      print * , trim(path)//'geometry.in'
+
+
+     call aims ( mpi_comm_global, 6 , .true. , path)
+    end subroutine aims_w

callaims.py

+from mpi4py import MPI
+import aims_w
+
+
+comm = MPI.COMM_WORLD
+commf = comm.py2f()
+#print commf
+#comm = MPI.COMM_WORLD
+#sizze = comm.Get_size()
+jobname=""
+jobname="job1"
+path="./"+ jobname + "/"
+
+
+#print sizze
+print  MPI.COMM_WORLD
+aims_w.aims_w(commf, path)
+

control.in

+#########################################################################################
+#
+#  Volker Blum, FHI 2009 : Test run input file control.in for Au dimer
+#
+#########################################################################################
+#
+#  Physical model
+#
+# xc                 pbe
+# xc                 hf
+ xc                 pz-lda
+  spin               none
+  charge             0.
+#
+#  SCF convergence
+# 
+  occupation_type    gaussian 0.01
+  mixer              pulay
+    n_max_pulay        10
+    charge_mix_param   0.5   
+  sc_accuracy_rho    1E-5
+  sc_accuracy_eev    1E-3
+  sc_accuracy_etot   1E-6
+  sc_accuracy_forces 1E-4
+  sc_iter_limit      20
+
+#
+
+#many_body_dispersion
+#DFPT polarizability  
+#
+#  Relaxation
+#
+#
+
+################################################################################
+#
+#  FHI-aims code project
+#  VB, Fritz-Haber Institut, 2009
+#
+#  Suggested "light" defaults for He atom (to be pasted into control.in file)
+#  Be sure to double-check any results obtained with these settings for post-processing,
+#  e.g., with the "tight" defaults and larger basis sets.
+#
+################################################################################
+  species        He
+#     global species definitions
+    nucleus             2
+    mass                4.002602
+#
+    l_hartree           4
+#
+    cut_pot             3.5  1.5  1.0
+    basis_dep_cutoff    1e-4
+#     
+    radial_base         27 5.0
+    radial_multiplier   1
+    angular_grids       specified
+      division   0.3349  110
+      division   0.4719  194
+      division   0.5352  302
+#      division   1.8809  770
+#      outer_grid    770
+      outer_grid    302
+################################################################################
+#
+#  Definition of "minimal" basis
+#
+################################################################################
+#     valence basis states
+    valence      1  s   2.
+#     ion occupancy
+    ion_occ      1  s   1.
+################################################################################
+#
+#  Suggested additional basis functions. For production calculations, 
+#  uncomment them one after another (the most important basis functions are
+#  listed first).
+#
+#  Constructed for dimers: 1.25 A, 1.75 A, 2.40 A, 3.25 A
+#
+#  Noble gas symmetric dimers converge quickly in DFT. If you find that
+#  you require a larger basis than tier 2, please contact us - VB, FHI.
+#
+################################################################################
+#  "First tier" - improvements: -33.45 meV to -13.84 meV
+     hydro 1 s 0.85
+     hydro 2 p 3.5
+#  "Second tier" - improvements: -0.70 meV to -0.05 meV
+#     hydro 3 d 7.2
+#     hydro 3 s 3
+#     hydro 3 p 4.9
+#     hydro 4 f 12

geometry.in

+atom     0.0   0.0   0.0  He

job1/geometry.in

+atom     0.0   0.0   0.0  Ne

job2/geometry.in

+atom     0.0   0.0   0.0  He