awvwgk

      pure function drsqrt(rev) result(res)
      use, intrinsic :: iso_fortran_env, only : int64
      implicit none
      real*8,intent(in) :: rev
      real*8            :: rsq
      integer(int64)    :: isq
      real*8            :: res
      real*8,parameter  :: onehalf    = 0.5
      real*8,parameter  :: threehalfs = 1.5
      integer(int64)    :: magic

awvwgk

      subroutine readxyz(fname)
      implicit real*8(x-z)
      integer,parameter   :: idx = 42
      character(len=*)    :: fname
      character(len=100)  :: line
      real*8, allocatable :: xyz(:,:)
      integer,allocatable :: atom(:)
      logical             :: exist
      integer             :: c
      

awvwgk

#!/bin/env ruby
# ------------------------------------------------------------------------
# Copyright (C) 2018 Sebastian Ehlert
#
# This program is free software: you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation, either version 3 of the License, or
# (at your option) any later version.
#
# This program is distributed in the hope that it will be useful,

awvwgk

use,intrinsic :: iso_fortran_env, only : output_unit
implicit none
intrinsic :: kind,command_argument_count,get_command,index,sum,abs,epsilon
integer,parameter :: sp = kind(1.0e0)
integer,parameter :: dp = kind(1.0d0)
integer,parameter :: qp = kind(1.0q0)
integer(kind=8)   :: i
integer(kind=8)   :: i_max
character(len=:),allocatable :: line
character(len=2)  :: ch

awvwgk

"++++++++++++++++++++++++++++++++++++++++"
"+           vimrc von awvwgk           +"
"++++++++++++++++++++++++++++++++++++++++"
set history=700
"----------------------------------------"
filetype plugin on
filetype indent on
"----------------------------------------" 
set autoread
"----------------------------------------"

awvwgk

!> implemenation of a list of atoms
module tbdef_atomlist
   implicit none
   public :: tb_atomlist
   public :: size, len, assignment(=), write(formatted), read(formatted)
   private

   character, parameter :: p_delimiter = ','
   character, parameter :: p_skip = '-'

awvwgk

BEGIN {
   print "BEGIN:VCALENDAR";
   print "VERSION:2.0";
   print "BEGIN:VEVENT";
   "date -u +'%Y%m%dT%H%M%SZ'" | getline datetime;
   print "CREATED:"datetime;
   description = "DESCRIPTION:"
}
/Amsterdam, Berlin, Rome, Stockholm, Vienna$/ {
   tzid = "Europe/Berlin";

awvwgk

! 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.
!
! In jurisdictions that recognize copyright laws, the author or authors
! of this software dedicate any and all copyright interest in the
! software to the public domain. We make this dedication for the benefit

awvwgk

pgfortran -Mallocatable=03 bug3.f90
PGF90-S-0000-Internal compiler error. transform_call:Array Expression can't be here     168  (bug3.f90: 35)
Lowering Error: bad ast optype in expression [ast=163,asttype=12,datatype=0]
PGF90-F-0000-Internal compiler error. Errors in Lowering       1  (bug3.f90: 39)
PGF90/x86-64 Linux 19.10-0: compilation aborted

Known issue: https://www.pgroup.com/userforum/viewtopic.php?f=4&t=7635 Fixed in 20.1

awvwgk

#!/usr/bin/awk -f

BEGIN {
   evtoau = 1.0 / 27.21138505
   aatoau = 1.0 / 0.52917726
   poscar = 0
   tag = 1
}

$1 ~ /Total/ && NF == 7 {