CHANGES OF VERSION 5.1.7

 

1.  BUGS

2. ALGORITHMS: additions or changes  to existing functional ability

 

1. BUGS

   ·     fixed error of misspelling of default diagonalization_method

            introduced in 5.1.6

     ·     fixed bug in generate_gspace. Made it so gs%icomplex is the same

            on all processors

     ·     fixed bug in fourier_transform. One INIT routine did not include

            nfn factor. also put in mzcopy routines which has very slight benefit

     ·    fixed size of time in diag routines to be (14) same as in scfloop

            should make this a global parameter

 ·     fixed allocate(p_weights(7,..) to allocate(p_weights(10,..) - Je-Luen Li

 

2. ALGORITHMS: additions or changes  to existing functional ability

       ·     changed calculation of charge density to do FFT of multiple bands