inpvar_gpyopt.yml

#
#   yalm input file for var_gpyopt 
#
#  * input variables:
#           cfgs     -- number of configurations to be included in the calculation
#           initer   -- initial number of evaluations (first prior)
#           maxevals -- number of evaluations in minimization
#           vpol     -- include polarization potential (True/False)
#           nlamvar  -- number of lambda parameters to be varied
#           orbs     -- list of orbitals to be varied (spectroscopic format)
#           maxlam   -- maximum lambda value
#           minlam   -- minimum lambda value
#           cost     -- type of cost function
#                         ="ener"     : summation of energy er%
#                         ="aki"      : summation of einstein coefficient er%
#                         ="ener+aki" : summation of energy and einstein coefficient er%
#           nener    -- number of states to be considered in minimization (if cost='ener' or 'ener+aki')
#           ntran    -- number of transitions to be considered in minimization (if cost='aki' or 'ener+aki')
#           initmap  -- type of initial sampling
#                         ="random" : random sampling
#                         ="latin"  : latin hypercube sampling
#           iseed    -- sets the seed for random initial calculations
#           gridtype -- grid type
#                         ="continuous"
#           mtype    -- model type
#                         ="GP" : Gaussian Process
#           aftype   -- acquisition function type
#                         ="EI"     : Expected improvement
#                         ="MPI"    : Maximum probability of improvement
#                         ="GP-UCB" : Upper confidence bound
#           afweight -- acquisition weight (float)
#           mfunc    -- minimization function
#                         ="Er"    : sum of weighted relative errros
#                         ="Er**2" : sum of weighted square relative errors
#           minst    -- states to be included in minimization
#                         ="gr+ex" : ground and excited states
#                         ="ex"    : only excited states
#           wi       -- minimization weight
#                         ="eq"  : all elements are weighted equally
#                         ="gi"  : use statistical weight gi=sum 2j+1
#                         ="inp" : read input values (below)
#           weight   -- weight in relative errors (number of elements == nener)
#
cfgs: 15 
initer: 150
maxevals: 50
vpol: False 
nlamvar: 4
orbs: 
  - 1  # 1s
  - 2  # 2s
  - 4  # 3s
  - 7  # 4s
maxlam:
  - 1.2
  - 6.
  - 2.
  - 2.1
minlam: 
  - 0.01
  - 2.01
  - 0.5
  - 0.01
cost: "ener+aki"
nener: 8
ntran: 3

initmap: "latin"
iseed: 5745511
gridtype: "continuous"
mtype: "GP"
aftype: "EI"
afweight: 0.0001
mfunc: "Er"
minst: "gr+ex"
wi: "eq"