CASINO v2.13.608 [Mike Towler] (24 April 2017)
Running on konkov-work [linuxpc-gnu-parallel.konkov-work]
Binary compiled in opt mode
Job started: Пт июн 30 20:12:12 +07 2017
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                     The Cambridge Quantum Monte Carlo Code
                 CASINO v2.13.608 [Mike Towler] (24 April 2017)

      Main Authors : R.J.Needs, M.D.Towler, N.D.Drummond and P.Lopez Rios

            Theory of Condensed Matter Group, Cavendish Laboratory,
                University of Cambridge, Cambridge, CB3 OHE, UK.

                     CASINO web page: vallico.net/casinoqmc

                      Current contact: mdt26 at cam.ac.uk

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 Started 2017/06/30 20:12:13.023

 Running in parallel using 4 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  3
 NED (num down spin electrons)            :  2
 RUNTYPE (type of run)                    :  vmc_dmc
 PSI_S  (form for [anti]symmetrizing wfn) :  slater
 ATOM_BASIS_TYPE (atom-centred orb basis) :  gaussian
 INTERACTION (interaction type)           :  coulomb
 TESTRUN (read input data,print and stop) :  F
 PERIODIC                                 :  F
 COMPLEX_WF (complex Slater wave fn.)     :  F
 NEIGHPRINT (neighbour analysis)          :  0
 USE_JASTROW (use Jastrow factor)         :  T
 BACKFLOW (use backflow corrections)      :  F
 DBARRC (DBAR recalculation period)       :  100000
 USE_ORBMODS (use orbitals modifications) :  F
 CUSP_CORRECTION                          :  T
 MOLGSCREENING                            :  F
 NON_LOCAL_GRID (NL integration grid)     :  4
 E_OFFSET (energy offset)                 :  0.0000
 ESUPERCELL                               :  F
 GAUTOL  (Gaussian evaluation tolerance)  :  7.0
 SPARSE                                   :  F
 DIPOLE_MOMENT                            :  F
 CHECKPOINT (checkpointing level)         :  1
 CHECKPOINT_NCPU (chkpnt group size)      :  4
 CON_LOC (Dir to read/write config.*)     :  ./
 RELATIVISTIC                             :  F

 VMC/DMC input parameters
 ========================
 NEWRUN (start new run)                   :  T
 VMC_METHOD (choice of VMC algorithm)     :  1
 DTVMC (VMC time step)                    :  1.0000E-01
 OPT_DTVMC (VMC time-step optimization)   :  1
 VMC_NSTEP (num VMC steps)                :  10000
 VMC_NCONFIG_WRITE (num configs to write) :  1024
 VMC_NBLOCK (num VMC blocks)              :  10
 VMC_EQUIL_NSTEP (num equil steps)        :  5000
 VMC_DECORR_PERIOD (length of inner loop) :  0 (automatic)
 VMC_AVE_PERIOD (hist reduction factor)   :  1
 VMC_SAMPLING                             :  standard
 DMC_TARGET_WEIGHT                        :  1024.00
 DMC_MD                                   :  F
 DMC_EQUIL_NSTEP (num equil steps)        :  10000
 DMC_EQUIL_NBLOCK (num blocks)            :  10
 DMC_STATS_NSTEP (num stats steps)        :  500000
 DMC_STATS_NBLOCK (num blocks)            :  50
 DMC_DECORR_PERIOD (length of inner loop) :  1
 DMC_AVE_PERIOD (hist reduction factor)   :  1
 DMC_TRIP_WEIGHT (catastrophe thres)      :  0.00
 EBEST_AV_WINDOW (running av for energy)  :  25
 DMC_METHOD (choice of DMC algorithm)     :  1
 DMC_REWEIGHT_CONF (Update weights)       :  F
 DMC_SPACEWARPING (adjust e to new wfn)   :  F
 REDIST_GRP_SIZE (size of redist groups)  :  500
 DTDMC (DMC time step)                    :  0.00300
 TPDMC (DMC T_p parameter)                :  0
 CEREFDMC (constant for EREF [DMC])       :  1.000
 LIMDMC (limit type for drift vel/energy) :  4
 NUCLEUS_GF_MODS (DMC GF mods for nuclei) :  T
 IACCUM (flag for statistics run [DMC])   :  T
 IBRAN (flag to enable branching [DMC])   :  T
 LWDMC (flag for enabling weighted DMC)   :  F
 LWDMC_FIXPOP (fixed population LWDMC)    :  F
 DMC_NORM_CONSERVE                        :  F
 DMC_POPRENORM (renormalize config popn)  :  F
 GROWTH_ESTIMATOR (calc growth estimator) :  F
 USE_TMOVE                                :  F
 FUTURE WALKING                           :  F
 SMALL_TRANSFER (redist. transf. size)    :  F
 ORBBUF (orbital buffering)               :  T
 JASBUF (Jastrow buffering)               :  T
 MAKEMOVIE                                :  F
 FORCES                                   :  F

 Particles
 =========
 Particle name                 Charge        Mass         Spin   Type
 -------------------------------------------------------------------------
 1: Spin-up electron          -1.00000       1.0000000     0.5   Fermion
 2: Spin-down electron        -1.00000       1.0000000    -0.5   Fermion
 -------------------------------------------------------------------------

 Number of diffusion types : 2

 Single-particle groupings
 -------------------------
 Spin dep. 0 : (1,2) [F] [E]
 Spin dep. 1 : (1) (2)

 NB, partitions defining spin-[F]amilies and [E]quivalent particles flagged.

 Particle-pair groupings
 -----------------------
 Spin-pair dep. 0 : (1-1,1-2,2-2)
 Spin-pair dep. 1 : (1-1,2-2) (1-2)
 Spin-pair dep. 2 : (1-1) (1-2) (2-2)

 Initialize random number generator
 ==================================
 Generator                                 :  RANLUX
 RANLUX luxury level                       :  3
 p value                                   :  223
 Value of random seed on node 0            :  1322380937

 Initialized with seed derived from timer.

 Reading correlation.data
 ========================
 No correlation.data file is present.

 Reading parameters.casl
 =======================
 Contents of parameters.casl:
  * JASTROW

 No multideterminant/excitation data supplied.
 Using ground state defined in xwfn.data file.

 Reading Gaussian wave function and associated data
 ==================================================

 Title : TITLE

 Generating code                           :  molden2qmc version: 3.0.1
 Method                                    :
 DFT functional                            :
 Periodicity                               :  0 (molecule)
 Spin restricted?                          :  Yes

 Total number of electrons                 :  5

 Basis set information

 Number of atoms                           :  1
 Number of shells                          :  4
 Number of basis fns                       :  10
 Number of primitives                      :  10
 Highest ang momentum                      :  3

 Gaussian basis sets:
 ------------------------------------------------------------------
   Atom  x(au)  y(au)  z(au)    No. Type  Exponent    Coefficients
 ------------------------------------------------------------------
   1 B     0.000    0.000    0.000
                             1-   1  s
                                         4.879E+01     2.031E+00
                                         8.887E+00     1.964E+00
                                         2.405E+00     6.120E-01
                             2-   2  s
                                         2.237E+00    -1.303E-01
                                         5.198E-01     1.743E-01
                                         1.691E-01     1.316E-01
                             3-   5  p
                                         2.237E+00     6.080E-01
                                         5.198E-01     3.823E-01
                                         1.691E-01     6.057E-02
                             6-  10  d
                                         3.430E-01     2.530E-01
 ------------------------------------------------------------------
 Determinants :
  1: 3 x Spin-up electron
  2: 2 x Spin-down electron
 12 terms in multideterminant expansion.

 Det 1 spin 1           : ground state
 Det 1 spin 2           : ground state
 Det 1 coefficient      : 1.00000000
 Det 2 spin 1           : e promoted from band 2 kp 1 to band 4 kp 1
 Det 2 spin 2           : e promoted from band 2 kp 1 to band 4 kp 1
 Det 2 coefficient      : -0.12500000
 Det 3 spin 1           : e promoted from band 2 kp 1 to band 5 kp 1
 Det 3 spin 2           : e promoted from band 2 kp 1 to band 5 kp 1
 Det 3 coefficient      : -0.12500000
 Det 4 spin 1           : e promoted from band 2 kp 1 to band 6 kp 1
 Det 4 spin 2           : ground state
 Det 4 coefficient      : -0.03000000
 Det 5 spin 1           : ground state
 Det 5 spin 2           : e promoted from band 2 kp 1 to band 6 kp 1
 Det 5 coefficient      : -0.03000000
 Det 6 spin 1           : e promoted from band 3 kp 1 to band 6 kp 1
 Det 6 spin 2           : e promoted from band 2 kp 1 to band 3 kp 1
 Det 6 coefficient      : 0.06000000
 Det 7 spin 1           : e promoted from band 2 kp 1 to band 7 kp 1
 Det 7 spin 2           : ground state
 Det 7 coefficient      : -0.03000000
 Det 8 spin 1           : ground state
 Det 8 spin 2           : e promoted from band 2 kp 1 to band 7 kp 1
 Det 8 coefficient      : -0.03000000
 Det 9 spin 1           : e promoted from band 3 kp 1 to band 7 kp 1
 Det 9 spin 2           : e promoted from band 2 kp 1 to band 3 kp 1
 Det 9 coefficient      : 0.06000000
 Det 10 spin 1          : e promoted from band 2 kp 1 to band 8 kp 1
 Det 10 spin 2          : ground state
 Det 10 coefficient     : -0.03000000
 Det 11 spin 1          : ground state
 Det 11 spin 2          : e promoted from band 2 kp 1 to band 8 kp 1
 Det 11 coefficient     : -0.03000000
 Det 12 spin 1          : e promoted from band 3 kp 1 to band 8 kp 1
 Det 12 spin 2          : e promoted from band 2 kp 1 to band 3 kp 1
 Det 12 coefficient     : 0.06000000

 Pseudopotentials
 ================
 No pseudopotential for B - treating as all-electron.

 Geometry derived from information in gwfn.data
 ==============================================

 Simulation cell : Finite (atomic/molecular geometry)

 Atom Atno  Type              Position (Cartesian au)
 -------------------------------------------------------------
    1   5   1         0.00000000     0.00000000     0.00000000


 Neighbour analysis of single atom not required.

