1. Added reference information and cleaning up
5. ALGORITHMS: additions or changes to existing functional ability
· added Tutorial directory
· fixed problem with randomization
of the startvector on Seaborg.
If the array
was too big then the call to random_number hung up
· changes check for max difference in
potential in etotal_dir to ">=".
the call
from cgemin_gcg uses vin for both potentials so idvmax never
was set and
stayed -1 causing a memory problem.
· changes check for max difference in potential in
etotal_dir to ">=".
the call
from cgemin_gcg uses vin for both potentials so idvmax never
was set and
stayed -1 causing a memory problem.
· Corrected the
MFLOPS OUTPUT in the matrix-matrix multpiply in cgemin_gcg
·
zeroed out energs%esmear before direct direct minimization routines
as it is zero, and never is accessed. On
1 processor there were errors
due to not being zeroed.
· added keyword min_iter_diag as equal to max_iter_diag
· added ability to plot potential
of spin and down
· added output of vxc0(2) to flevel
· added options to output potential
from scf job
· added option to not output or do forces and stresses
output_flags
nofrcstr
·
added option to not output CD, potential, or wavefunctions ever
output_flags
noioscf
·
changed the print out of the error check in read_pseudo for the real
space NLPP. Also made assignment of temp
var. mrb2_node to corresponding
variable in pspot.
· Fixed pathological problem in Grassmann_metal algorithm.
have zero occupations. This prevented further WF improvement since occupations
are zero
for that k-point. Fix: occupy half of the bands by default as the weighting
in
Grassmann_metal