1. Added reference information and cleaning up
4. ALGORITHMS:
additions or changes to existing functional ability
· Removed call to nfn in
setup_packinfo and generate_gspace.
It was only
used for the pot_gspace setup and the value of nfn was hardwired to 0.
This must have been an artifact of a previous version Michel cote had before
implementing nfn in create_fftstruc instead.
· Removed calls to nfn in
generate_k_gspaces
· Made changes to Doc.tex via file sent by Murilo Tiago. Mostly
format changes and a few
changes to
material concerning GW calculations
· Corrected sysvars.npaci before was altered to e-mail with same
name sent
· Added timing of NLPP in real space
setup - is a serial part of code
· Added line to inputread.f90p to handle GW output for flag gwr
· Added line to flevel.f90 to handle GW output for flag gwr
· Changed the potential gspace
size from per processor to all proc
· Altered multiplication of xnorm in NLPP calc in H*Psi so
does not thrash memory for large systems
· Altered the assignment of the recvbuf to gs*nchunk in
setup_packinfo to be more efficient
as previous method thrashed memory
· Altered layout_occ_scalapack so that the block size is large
enough so
that
p*block_size ~ matrix_size
· Made option to calculate appropriate number of bands for FFT
option :
nuymber_bands_fft = -1