andersx

      subroutine usualgrd(nn,nbeweg,ndim,izp,lmax,ind,period,doscf,
     *  x,ev,a,b,occ,shift,shift3,shift3A,shift3B,shiftE,shiftE2,
     *  dacc,boxsiz,xinvbox,grad,lldep,lcolspin,spinfac,spinshift)
      use sccdftbsrc, only: mdim, ldim, lscc3rd, nndim

      implicit none

      real*8 deltax
      parameter ( deltax = 0.00001 )
      logical period,doscf,lcolspin,lldep ! MG_QC_UW1207,MG_UW1210

andersx

#!/usr/bin/env python2
#
# Written by Anders S. Christensen (2015) University of Wisconsin-Madison 
#
# This is free and unencumbered software released into the public domain.
# 
# Anyone is free to copy, modify, publish, use, compile, sell, or
# distribute this software, either in source code form or as a compiled
# binary, for any purpose, commercial or non-commercial, and by any
# means.

andersx

2.000000000000E-02,  550,  1
0.0  0.0  -0.23860040,  -0.04106143,  0.4195  0.4195  0.4195,  0.0  0.0  1.0
1.008,  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00
0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  -5.856190768489E-01  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  9.998986543582E-01
0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00  0.000000000

andersx

# Just standard input here
! DLPNO-CCSD(T) def2-TZVP def2-TZVP/C TightSCF
# Number of processors
% pal nprocs 4 end
# Memory per core
% maxcore 2000
% mdci
    # Loose cut-off
    # TCutPairs 1e-3
    # TCutPNO 1e-6

andersx

! PZ, MG_QC_UW1206 adapted
       SUBROUTINE sccpme2a(x,nn,xE,nE,zE,recbasis,vol,shiftE,ksgrd,
     &                     Kappa)

       use sccdftbsrc, only: NNDIM
       use sccdftb,    only: MAXPTC
       use sccpme_module
       use sccpmeutil

       implicit none

andersx

#!/usr/bin/env python2
from sys import argv, exit
from cinfony import webel, pybel

if len(argv) != 2:
    print "Usage: smi2name <SMILES>"
    exit(1)

smiles_string = argv[1]

andersx

#!/usr/bin/env python2
#
# The MIT License (MIT)
# 
# Copyright (c) 2015-2016 Anders S. Christensen, University of Wisconsin-Madison
# 
# Permission is hereby granted, free of charge, to any person obtaining a copy
# of this software and associated documentation files (the "Software"), to deal
# in the Software without restriction, including without limitation the rights
# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell

andersx

#!/usr/bin/env python2
import sys

BOHR_TO_ANGSTROM = 0.52917721067

def get_lines(filename):

    f = open(filename, "r")
    lines = f.readlines()
    f.close()

andersx

GNU_MPICH = /home/andersx/modules/mpich_gnu
INTEL_MPICH = /home/andersx/modules/mpich_intel

all: ifort-j4

all-ifort: ifort-j4 ifort-parallel-j4

all-gnu: gnu-j4 gnu-parallel-j4

ifort:

andersx

#if 0==1

! This will never compile, but
! the configure script is happy. :(
module CharmmDFTB

end module CharmmDFTB

#endif