#
#  
Ar-qmmm.inp
#  
H2O-qmmm-gauss-1.inp
#  
H2O-qmmm-gauss-10.inp
# numerical diifferences after reorganizing BFGS
H2O-qmmm-none-1.inp
# New spline implementation
Ar-qmmm.inp
H2O-qmmm-gauss-10.inp
H2O-qmmm-gauss-11.inp
H2O-qmmm-gauss-12.inp
H2O-qmmm-gauss-13.inp
H2O-qmmm-gauss-2.inp
H2O-qmmm-gauss-3.inp
H2O-qmmm-gauss-4.inp
H2O-qmmm-gauss-5.inp
H2O-qmmm-gauss-6.inp
H2O-qmmm-gauss-7.inp
H2O-qmmm-gauss-8.inp
H2O-qmmm-gauss-9.inp
H2O-qmmm-grid-1.inp
H2O-qmmm-none-1.inp
#reset due to numerics
H2O-qmmm-gauss-4.inp
H2O-qmmm-none-1.inp
#due to bug in fixed_atoms
H2O-qmmm-gauss-14.inp
H2O-qmmm-gauss-15.inp
H2O-qmmm-gauss-16.inp
H2O-qmmm-gauss-17.inp
H2O-qmmm-gauss-18.inp
#new geoopt defaults
H2O-qmmm-gauss-14.inp
#  
H2O-qmmm-gauss-4.inp
#  
H2O-qmmm-gauss-7.inp
#  
H2O-qmmm-gauss-11.inp
#  
H2O-qmmm-gauss-13.inp
#  
H2O-qmmm-none-1.inp
#  
Ar-qmmm.inp
#  
H2O-qmmm-grid-1.inp
#  
H2O-qmmm-gauss-4.inp
#  
Ar-qmmm.inp
#  
H2O-qmmm-gauss-2.inp
#  
H2O-qmmm-gauss-5.inp
#  
H2O-qmmm-gauss-4.inp
#  
H2O-qmmm-none-1.inp
#  
H2O-qmmm-gauss-2.inp
#  
H2O-qmmm-gauss-4.inp
#  
H2O-qmmm-gauss-5.inp
#  
H2O-qmmm-none-1.inp
H2O-qmmm-gauss-2.inp
H2O-qmmm-gauss-5.inp
#  
Ar-qmmm.inp
#  
H2O-qmmm-gauss-1.inp
#  
H2O-qmmm-gauss-2.inp
#  
H2O-qmmm-gauss-3.inp
#  
H2O-qmmm-gauss-4.inp
#  
H2O-qmmm-gauss-5.inp
#  
H2O-qmmm-gauss-6.inp
#  
H2O-qmmm-gauss-7.inp
#  
H2O-qmmm-gauss-8.inp
#  
H2O-qmmm-gauss-9.inp
#  
H2O-qmmm-gauss-10.inp
#  
H2O-qmmm-gauss-11.inp
#  
H2O-qmmm-gauss-12.inp
#  
H2O-qmmm-gauss-13.inp
#  
H2O-qmmm-none-1.inp
#  
H2O-qmmm-gauss-14.inp
#  
H2O-qmmm-gauss-15.inp
#  
H2O-qmmm-gauss-16.inp
#  
H2O-qmmm-gauss-17.inp
#  
H2O-qmmm-gauss-18.inp
#  
H2O-qmmm-gauss-2.inp
#  
H2O-qmmm-gauss-3.inp
#  
H2O-qmmm-gauss-4.inp
#  
H2O-qmmm-gauss-5.inp
#  
H2O-qmmm-gauss-6.inp
#  
H2O-qmmm-gauss-7.inp
#  
H2O-qmmm-gauss-8.inp
#  
H2O-qmmm-gauss-9.inp
#  
H2O-qmmm-none-1.inp
#  
H2O-qmmm-gauss-14.inp
#  
H2O-qmmm-gauss-16.inp
#  
H2O-qmmm-gauss-18.inp
#  
H2O-qmmm-gauss-2.inp
#  
H2O-qmmm-gauss-3.inp
#  
H2O-qmmm-gauss-4.inp
#  
H2O-qmmm-gauss-5.inp
#  
H2O-qmmm-gauss-6.inp
#  
H2O-qmmm-gauss-7.inp
#  
H2O-qmmm-gauss-8.inp
#  
H2O-qmmm-gauss-9.inp
#  
H2O-qmmm-none-1.inp
#  
H2O-qmmm-gauss-14.inp
#  
H2O-qmmm-gauss-16.inp
#  
H2O-qmmm-gauss-18.inp
#  
H2O-qmmm-gauss-2.inp
#  
H2O-qmmm-gauss-3.inp
#  
H2O-qmmm-gauss-5.inp
#  
H2O-qmmm-gauss-6.inp
#  
H2O-qmmm-gauss-7.inp
#  
H2O-qmmm-gauss-8.inp
#  
H2O-qmmm-gauss-9.inp
#  
H2O-qmmm-gauss-10.inp
#  
H2O-qmmm-gauss-12.inp
#  
H2O-qmmm-gauss-13.inp
#  
Ar-qmmm.inp
#  
Ar-qmmm.inp
#  
Ar-qmmm.inp
#  
Ar-qmmm.inp
#  
H2O-qmmm-gauss-1.inp
#  
Ar-qmmm.inp
#  
H2O-qmmm-gauss-1.inp
#  
H2O-qmmm-gauss-2.inp
#  
H2O-qmmm-gauss-3.inp
#  
H2O-qmmm-gauss-4.inp
#  
H2O-qmmm-gauss-5.inp
#  
H2O-qmmm-gauss-6.inp
#  
H2O-qmmm-gauss-7.inp
#  
H2O-qmmm-gauss-8.inp
#  
H2O-qmmm-gauss-9.inp
#  
H2O-qmmm-gauss-10.inp
#  
H2O-qmmm-gauss-12.inp
#  
H2O-qmmm-gauss-13.inp
#  
H2O-qmmm-none-1.inp
#  
H2O-qmmm-gauss-14.inp
#  
H2O-qmmm-gauss-18.inp
#  
Ar-qmmm.inp
#  
H2O-qmmm-gauss-1.inp
#  
H2O-qmmm-gauss-2.inp
#  
H2O-qmmm-gauss-3.inp
#  
H2O-qmmm-gauss-4.inp
#  
H2O-qmmm-gauss-5.inp
#  
H2O-qmmm-gauss-6.inp
#  
H2O-qmmm-gauss-7.inp
#  
H2O-qmmm-gauss-8.inp
#  
H2O-qmmm-gauss-9.inp
#  
H2O-qmmm-gauss-10.inp
#  
H2O-qmmm-gauss-12.inp
#  
H2O-qmmm-gauss-13.inp
#  
H2O-qmmm-none-1.inp
#  
H2O-qmmm-gauss-14.inp
#  
H2O-qmmm-gauss-18.inp
# CODATA 2006
Ar-qmmm.inp
H2O-qmmm-gauss-10.inp
H2O-qmmm-gauss-11.inp
H2O-qmmm-gauss-12.inp
H2O-qmmm-gauss-13.inp
H2O-qmmm-gauss-14.inp
H2O-qmmm-gauss-15.inp
H2O-qmmm-gauss-16.inp
H2O-qmmm-gauss-17.inp
H2O-qmmm-gauss-18.inp
H2O-qmmm-gauss-1.inp
H2O-qmmm-gauss-2.inp
H2O-qmmm-gauss-3.inp
H2O-qmmm-gauss-4.inp
H2O-qmmm-gauss-5.inp
H2O-qmmm-gauss-6.inp
H2O-qmmm-gauss-7.inp
H2O-qmmm-gauss-8.inp
H2O-qmmm-gauss-9.inp
H2O-qmmm-none-1.inp
#  
Ar-qmmm.inp
#  
H2O-qmmm-gauss-1.inp
#  
H2O-qmmm-gauss-2.inp
#  
H2O-qmmm-gauss-3.inp
#  
H2O-qmmm-gauss-5.inp
#  
H2O-qmmm-gauss-6.inp
#  
H2O-qmmm-gauss-7.inp
#  
H2O-qmmm-gauss-8.inp
#  
H2O-qmmm-gauss-9.inp
#  
H2O-qmmm-gauss-10.inp
#  
H2O-qmmm-gauss-12.inp
#  
H2O-qmmm-gauss-13.inp
#  
H2O-qmmm-gauss-14.inp
#  
H2O-qmmm-gauss-15.inp
#  
H2O-qmmm-gauss-16.inp
#  
H2O-qmmm-gauss-17.inp
#  
H2O-qmmm-gauss-18.inp
# constant rootpi corrected 
H2O-qmmm-gauss-3.inp
H2O-qmmm-gauss-9.inp
H2O-qmmm-gauss-10.inp
H2O-qmmm-gauss-11.inp
H2O-qmmm-gauss-12.inp
H2O-qmmm-gauss-13.inp
# more numerics rootpi
H2O-qmmm-gauss-1.inp
# more numerics: NAG
Ar-qmmm.inp
# ASPC reset 
H2O-qmmm-gauss-4.inp
# ASPC reset 
H2O-qmmm-gauss-14.inp
# ASPC reset 
H2O-qmmm-gauss-16.inp
# ASPC reset 
H2O-qmmm-gauss-17.inp
# ASPC reset 
H2O-qmmm-gauss-18.inp
# New initial guess ATOMIC 
H2O-qmmm-gauss-4.inp
# New initial guess ATOMIC 
H2O-qmmm-none-1.inp
# FFTW changes 
Ar-qmmm.inp
# reset for FFT patch 
Ar-qmmm.inp
#  
Ar-qmmm.inp
# speedup changes for core_ppl 
Ar-qmmm.inp
# bug fix
H2O-qmmm-gauss-11.inp
H2O-qmmm-gauss-4.inp
H2O-qmmm-none-1.inp
# FFTW3 now plans to use SSE by default 
Ar-qmmm.inp
# fm to dbcsr
Ar-qmmm.inp
# analytic electrostatic in Fist
H2O-qmmm-gauss-10.inp
H2O-qmmm-gauss-13.inp
H2O-qmmm-gauss-14.inp
H2O-qmmm-gauss-15.inp
H2O-qmmm-gauss-16.inp
H2O-qmmm-gauss-17.inp
H2O-qmmm-gauss-18.inp
H2O-qmmm-gauss-2.inp
H2O-qmmm-gauss-3.inp
H2O-qmmm-gauss-5.inp
H2O-qmmm-gauss-6.inp
H2O-qmmm-gauss-7.inp
H2O-qmmm-gauss-9.inp
H2O-qmmm-none-1.inp
# Update of atomic weights 
H2O-qmmm-gauss-2.inp
H2O-qmmm-gauss-3.inp
H2O-qmmm-gauss-5.inp
H2O-qmmm-gauss-6.inp
H2O-qmmm-gauss-7.inp
H2O-qmmm-gauss-8.inp
H2O-qmmm-gauss-9.inp
H2O-qmmm-gauss-10.inp
H2O-qmmm-gauss-12.inp
H2O-qmmm-gauss-13.inp
# Numerical noise due to fixing of two single-precision constants 
H2O-qmmm-gauss-3.inp
H2O-qmmm-gauss-7.inp
H2O-qmmm-gauss-9.inp
H2O-qmmm-none-1.inp
# Numerics differences due to different distribution 
H2O-qmmm-gauss-2.inp
# Numerics differences due to different distribution 
H2O-qmmm-gauss-5.inp
# reset few regs w.r.t. several different compilers
Ar-qmmm.inp
#  
H2O-qmmm-gauss-1.inp
#  
H2O-qmmm-gauss-2.inp
#  
H2O-qmmm-gauss-3.inp
#  
H2O-qmmm-gauss-4.inp
#  
H2O-qmmm-gauss-5.inp
#  
H2O-qmmm-gauss-6.inp
#  
H2O-qmmm-gauss-7.inp
#  
H2O-qmmm-gauss-8.inp
#  
H2O-qmmm-gauss-9.inp
#  
H2O-qmmm-gauss-10.inp
#  
H2O-qmmm-gauss-11.inp
#  
H2O-qmmm-gauss-12.inp
#  
H2O-qmmm-gauss-13.inp
#  
H2O-qmmm-none-1.inp
#  
H2O-qmmm-gauss-14.inp
#  
H2O-qmmm-gauss-15.inp
#  
H2O-qmmm-gauss-16.inp
#  
H2O-qmmm-gauss-17.inp
#  
H2O-qmmm-gauss-18.inp
#  
H2O-qmmm-gauss-19.inp
# improved BFGS and CELL_OPT, new defaults
H2O-qmmm-gauss-4.inp
# improved BFGS and CELL_OPT, new defaults
H2O-qmmm-gauss-11.inp
# improved BFGS and CELL_OPT, new defaults
H2O-qmmm-none-1.inp
# improved BFGS and CELL_OPT, new defaults
H2O-qmmm-gauss-15.inp
# stabilize BFGS with model Hessian 
H2O-qmmm-gauss-4.inp
# stabilize BFGS with model Hessian 
H2O-qmmm-gauss-11.inp
# stabilize BFGS with model Hessian 
H2O-qmmm-none-1.inp
# stabilize BFGS with model Hessian 
H2O-qmmm-gauss-15.inp
# reset numerics
H2O-qmmm-none-force-mixing-1.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
H2O-qmmm-gauss-4.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
H2O-qmmm-gauss-11.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
H2O-qmmm-none-1.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
H2O-qmmm-gauss-15.inp
#
H2O-qmmm-gauss-force-mixing-1.inp
H2O-qmmm-none-force-mixing-1.inp
# Numerics due to changed BFGS model Hessian 
H2O-qmmm-gauss-4.inp
H2O-qmmm-gauss-11.inp
H2O-qmmm-none-1.inp
H2O-qmmm-gauss-15.inp
#
H2O-qmmm-gauss-force-mixing-1.inp
