graphite2.inp
graphite.inp
#  
graphite.inp
#  
graphite2.inp
#  
graphite2.inp
graphite.inp
#  
graphite2.inp
graphite.inp
#  
graphite.inp
#  
graphite2.inp
# changing non ortho routines
graphite.inp
graphite2.inp
graphite3.inp
# changing non ortho routines
graphite.inp
graphite2.inp
graphite3.inp
# CODATA 2006
graphite.inp
graphite2.inp
graphite3.inp
#  
graphite.inp
#  
graphite2.inp
#  
graphite3.inp
#  
graphite-lumo.inp
# more numerics NAG compiler
graphite2.inp
# numerics SQRT(pi) -> rootpi and same for oorootpi
graphite2.inp
graphite3.inp
graphite.inp
graphite3.inp
# temporarily switch back to the other generalised collocate 
graphite.inp
# temporarily switch back to the other generalised collocate 
graphite2.inp
# temporarily switch back to the other generalised collocate 
graphite3.inp
# more numerics ppnl
graphite2.inp
graphite3.inp
graphite.inp
# 
graphite2.inp
graphite3.inp
graphite.inp
# numerics
graphite2.inp
graphite3.inp
graphite.inp
#NL PP rewrite 
graphite2.inp 
graphite3.inp 
graphite.inp 
graphite-lumo.inp 
# New initial guess ATOMIC 
graphite.inp
# New initial guess ATOMIC 
graphite2.inp
# New initial guess ATOMIC 
graphite3.inp
# New initial guess ATOMIC 
graphite-lumo.inp
# FFTW changes 
graphite.inp
# FFTW changes 
graphite2.inp
# FFTW changes 
graphite3.inp
# reset for FFT patch 
graphite.inp
# reset for FFT patch 
graphite2.inp
# reset for FFT patch 
graphite3.inp
#  
graphite.inp
#  
graphite2.inp
#  
graphite3.inp
# Refactoring of qs_core_hamiltonian 
graphite2.inp
# speedup changes for core_ppl 
graphite.inp
# speedup changes for core_ppl 
graphite2.inp
# speedup changes for core_ppl 
graphite3.inp
# bug fix: symmetric stress tensor
graphite2.inp
# FFTW3 now plans to use SSE by default 
graphite.inp
# FFTW3 now plans to use SSE by default 
graphite2.inp
# FFTW3 now plans to use SSE by default 
graphite3.inp
#
graphite.inp
#
graphite2.inp
#
graphite3.inp
#
graphite.inp
#
graphite2.inp
#
graphite3.inp
# Numerics changes due to different distributions 
graphite.inp
# Numerics changes due to different distributions 
graphite2.inp
# Numerics changes due to different distributions 
graphite3.inp
# turned on dbcsr_multiply_fm_fm_t
graphite.inp
# turned on dbcsr_multiply_fm_fm_t
graphite2.inp
# turned on dbcsr_multiply_fm_fm_t
graphite3.inp
# fm to dbcsr
graphite.inp
# fm to dbcsr
graphite2.inp
# fm to dbcsr
graphite3.inp
#
graphite.inp
# convert mo_derivs to dbcsr
graphite.inp
# convert mo_derivs to dbcsr
graphite2.inp
# convert mo_derivs to dbcsr
graphite3.inp
#
graphite.inp
#
graphite2.inp
# Numerics 
graphite.inp
# Numerics 
graphite2.inp
# Numerics 
graphite3.inp
#  
graphite.inp
#  
graphite2.inp
#  
graphite3.inp
#  
graphite-lumo.inp
# Update of atomic weights 
graphite.inp
graphite2.inp
graphite3.inp
# Numerics due to DBCSR images. 
graphite.inp
# Numerics due to DBCSR images. 
graphite2.inp
# Numerics due to DBCSR images. 
graphite3.inp
# Numerics differences due to different distribution 
graphite.inp
# Numerics differences due to different distribution 
graphite2.inp
# Numerics differences due to different distribution 
graphite3.inp
# Numerics introduced by major QS refactoring 
graphite2.inp
# Numerics due to new local multiplication. 
graphite.inp
# Numerics due to new local multiplication. 
graphite2.inp
# Numerics due to new local multiplication. 
graphite3.inp
# extended GTH pseudopotentials 
graphite.inp
# extended GTH pseudopotentials 
graphite2.inp
# extended GTH pseudopotentials 
graphite3.inp
#  
graph_b111.inp
#  
graph_b111_gapw.inp
# improved BFGS and CELL_OPT, new defaults
graph_b111.inp
# improved BFGS and CELL_OPT, new defaults
graph_b111_gapw.inp
# stabilize BFGS with model Hessian 
graph_b111.inp
# stabilize BFGS with model Hessian 
graph_b111_gapw.inp
#do not accumulate shift in outer scf preconditioner
graphite-lumo.inp
