Commit 0ec7d5d4 authored by v4m4's avatar v4m4
Browse files

first commit

parents
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
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
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)
#########################################################################################
#
# 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
atom 0.0 0.0 0.0 He
atom 0.0 0.0 0.0 Ne
atom 0.0 0.0 0.0 He
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