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                     The Cambridge Quantum Monte Carlo Code
                CASINO v2.13.686 [Mike Towler] (17 January 2018)

      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

 ------------------------------------------------------------------------------
 Started 2019/05/21 06:20:41.465

 Running in parallel using 16 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  10
 NED (num down spin electrons)            :  10
 RUNTYPE (type of run)                    :  vmc_opt
 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)      :  16
 CON_LOC (Dir to read/write config.*)     :  ./
 RELATIVISTIC                             :  F

 VMC/optimization 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)                :  2000000
 VMC_NCONFIG_WRITE (num configs to write) :  20000
 VMC_NBLOCK (num VMC blocks)              :  10
 VMC_EQUIL_NSTEP (num equil steps)        :  6000
 VMC_DECORR_PERIOD (length of inner loop) :  15
 VMC_AVE_PERIOD (hist reduction factor)   :  1
 VMC_SAMPLING                             :  standard
 MAKEMOVIE                                :  F
 FORCES                                   :  F
 OPT_CYCLES (num optimization cycles)     :  10
 POSTFIT_VMC (perform post-fit VMC calc)  :  T
 POSTFIT_KEEP_CFG (keep post-fit VMC cfgs):  F
 OPT_NOCTF_CYCLES (fixed cutoff cycles)   :  0
 OPT_INFO (information level)             :  2
 OPT_JASTROW (opt Jastrow factor)         :  T
 OPT_DET_COEFF (opt det coeffs)           :  T
 OPT_ORBITALS (opt orbitals)              :  F
 OPT_BACKFLOW (opt backflow params)       :  F
 OPT_FIXNL (fix nonlocal energy)          :  T
 OPT_MAXITER (max num iterations)         :  10
 OPT_MAXEVAL (max num evaluations)        :  200
 VM_SMOOTH_LIMITS (smooth limiting)       :  T
 OPT_SMALL_BUFFERS (detcoeff buffer size) :  F
 VM_REWEIGHT (reweighting)                :  F
 VM_FILTER (filter outlying configs)      :  F
 VM_USE_E_GUESS (use guess energy)        :  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 : 1

 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                       :  4
 p value                                   :  389
 Value of random seed on MPI process 0     :  1793536032

 Initialized with seed derived from timer.

 Reading correlation.data
 ========================
 A Jastrow factor is present in correlation.data.
 Multideterminant/excitation data is present in correlation.data.
 No header is present in correlation.data.
 No version number supplied.

 Reading multideterminant/excitation data from correlation.data.
 ===============================================================
 Title: MDET example: use a multideterminant expansion.
 Multiple determinants will be used.
 Number of determinants:  7
 Determinant ;   Coefficient ;     Label ; Optimizable
        1    -8.8471663680E-01       1     Fixed
        2     1.3269965860E-01       2     Free
        3     8.5360722420E-02       3     Free
        4     8.4144609950E-02       4     Free
        5     8.2783533800E-02       5     Free
        6     6.0475811450E-02       6     Free
        7     6.0475801710E-02       7     Free

 Excitation specifications (see manual):
 DET 2 1 PR 10 1 11 1
 DET 2 2 PR 10 1 11 1
 DET 3 1 PR 10 1 12 1
 DET 3 2 PR 10 1 12 1
 DET 4 1 PR 9 1 13 1
 DET 4 2 PR 9 1 13 1
 DET 5 1 PR 9 1 14 1
 DET 5 2 PR 9 1 14 1
 DET 6 1 PR 10 1 12 1
 DET 6 2 PR 6 1 11 1
 DET 7 1 PR 6 1 11 1
 DET 7 2 PR 10 1 12 1

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

 Title :  Title Card Required

 Generating code                           :  Cfour
 Method                                    :  RHF
 DFT functional                            :  none
 Periodicity                               :  0 (molecule)
 Spin restricted?                          :  Yes

 Total number of electrons                 :  20

 Basis set information

 Number of atoms                           :  4
 Number of shells                          :  40
 Number of basis fns                       :  88
 Number of primitives                      :  76
 Highest ang momentum                      :  3

 Gaussian basis sets:
 ------------------------------------------------------------------
   Atom  x(au)  y(au)  z(au)    No. Type  Exponent    Coefficients
 ------------------------------------------------------------------
   1 B    -1.728    1.892    0.019
                             1-   1  s
                                         2.859E+03     6.001E-01
                                         4.281E+02     1.112E+00
                                         9.753E+01     1.818E+00
                                         2.797E+01     2.398E+00
                                         8.216E+00     2.177E+00
                                         1.113E+00     1.342E-01
                             2-   2  s
                                         1.324E+01     5.810E-01
                                         3.002E+00     1.492E+00
                                         9.129E-01    -1.765E-03
                             3-   3  s
                                         3.155E-01     3.000E-01
                             4-   4  s
                                         9.886E-02     1.257E-01
                             5-   5  s
                                         3.150E-02     5.329E-02
                             6-   8  p
                                         1.324E+01     1.505E+00
                                         3.002E+00     1.332E+00
                                         9.129E-01     1.038E+00
                             9-  11  p
                                         3.155E-01     3.370E-01
                            12-  14  p
                                         9.886E-02     7.901E-02
                            15-  17  p
                                         3.150E-02     1.892E-02
                            18-  22  d
                                         4.010E-01     2.880E-01
   2 B     1.827   -0.444   -0.074
   3 B    -1.015   -0.891   -0.118
   4 B     1.113    2.339    0.063
 ------------------------------------------------------------------
 Determinants :
  1: 10 x Spin-up electron
  2: 10 x Spin-down electron
 7 terms in multideterminant expansion.

 Det 1 spin 1           : ground state
 Det 1 spin 2           : ground state
 Det 1 coefficient      : -0.88471664
 Det 2 spin 1           : e promoted from band 10 kp 1 to band 11 kp 1
 Det 2 spin 2           : e promoted from band 10 kp 1 to band 11 kp 1
 Det 2 coefficient      : 0.13269966
 Det 3 spin 1           : e promoted from band 10 kp 1 to band 12 kp 1
 Det 3 spin 2           : e promoted from band 10 kp 1 to band 12 kp 1
 Det 3 coefficient      : 0.08536072
 Det 4 spin 1           : e promoted from band 9 kp 1 to band 13 kp 1
 Det 4 spin 2           : e promoted from band 9 kp 1 to band 13 kp 1
 Det 4 coefficient      : 0.08414461
 Det 5 spin 1           : e promoted from band 9 kp 1 to band 14 kp 1
 Det 5 spin 2           : e promoted from band 9 kp 1 to band 14 kp 1
 Det 5 coefficient      : 0.08278353
 Det 6 spin 1           : e promoted from band 10 kp 1 to band 12 kp 1
 Det 6 spin 2           : e promoted from band 6 kp 1 to band 11 kp 1
 Det 6 coefficient      : 0.06047581
 Det 7 spin 1           : e promoted from band 6 kp 1 to band 11 kp 1
 Det 7 spin 2           : e promoted from band 10 kp 1 to band 12 kp 1
 Det 7 coefficient      : 0.06047580

 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        -1.72765399     1.89221453     0.01871216
    2   5   1         1.82657140    -0.44439599    -0.07386597
    3   5   1        -1.01452243    -0.89094453    -0.11771015
    4   5   1         1.11343984     2.33876307     0.06255634

 Molecule does not appear to have inversion symmetry.

 Neighbour analysis of the atoms in the molecule
 -----------------------------------------------
   Atom   N     R(Ang)     R(au)    Neighbours
   1 B    1     1.5221     2.8763   3 B    0 0 0

   2 B    1     1.5221     2.8763   4 B    0 0 0

   3 B    1     1.5221     2.8763   1 B    0 0 0

   4 B    1     1.5221     2.8763   2 B    0 0 0

 Gaussian cusp correction
 ========================
 Activated.

 Expectation values
 ==================
 None requested.

 Interactions
 ============
 Interaction type: Coulomb
 System is aperiodic. Using 1/r only.

 Nuclear repulsion energy (au)
 =============================
 EIONION from file  : 47.099675696724
 Calculated EIONION : 47.099675696723

 Calculated and input nuclear repulsion energies agree.

 Jastrow factor
 ==============
 Reading Jastrow factor from correlation.data file.

 Title: molecule

 Truncation order                   :  3

 U term:
  SET 1
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Expansion order (N_u)            :  8
   Spin dependence                  :  1
   Cutoff             (optimizable) :  6.023536431435060E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  16
   (In addition to the cutoff length.)

 Chi term:
  Number of sets                    :  1
  SET 1:
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Number of atoms in set           :  4
   The atoms are:
    1    2    3    4
   Electron-nucleus cusp not imposed in Jastrow
   Expansion order (N_chi)          :  6
   Spin dependence                  :  0
   Cutoff             (optimizable) :  3.027015169638310E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  6
   (In addition to the cutoff length.)

 F term:
  Number of sets                    :  1
  SET 1:
   Number of atoms in set           :  4
   The atoms are:
    1    2    3    4
   No constraints applied to avoid duplicating u.
   No constraints applied to avoid duplicating chi.
   Expansion order (N_f_eN)         :  3
   Expansion order (N_f_ee)         :  3
   Spin dependence                       :  1
   Cutoff             (optimizable) :  2.952238783156720E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  52
   (In addition to the cutoff length.)

 Finished reading Jastrow factor from correlation.data.

 Imposed symmetry and no-cusp constraints on gamma array.
 Checked that gamma array satisfies its constraints.
 Polynomials constructed.
 Checked that cusp and cutoff conditions are satisfied.

 Finished Jastrow setup.

 Initial Jastrow set is empty.
 Will not use a Jastrow factor until needed.


 Setup complete.

 Time taken in setup    : : :        0.1570

 Writing parameters to correlation.out.0.

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 1
 =========================================================


 BEGIN VMC CALCULATION
 =====================

 No of up/down spin electrons initially associated with each ion:
 ----------------------------------------------------------------
 Ion,    # up-spin, # down-spin
 1            3          2
 2            2          3
 3            3          2
 4            2          3
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (6000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  1.0000E-01
 Done. [total CPU time: 2s]

 Wave function failed kinetic energy check
 -----------------------------------------
 Test failed for Slater determinants:
  Analytical Fisq     : 0.26687391E+06
  Numerical Fisq      : NaN (for stepsize #1)
  Analytical Ti       : -0.37434553E+07
  Numerical Ti        : NaN (for stepsize #1)

 Warning: [CHECK_KE] This may indicate a problem.  Continuing run, however,
 because the KE_FORGIVE flag is set to T.


 Kinetic energy check performed.
  Slater determinants - gradient: bad, Laplacian: bad.
 End of report.

 Starting VMC.

 =========================================================================
 In block : 1

 Acceptance ratio         (%)  =  34.5275
 Diffusion constant  (Bohr^2)  = 3.5854E-03
 Correlation time     (steps)  = NaN +- NaN
 Efficiency      (au^-2 s^-1)  = Infinity
 No. of VMC steps per process  = 12500

  Block average energies (au)

  Total energy                       (au) =                      NaN

  Kinetic energy KEI (used in Total) (au) =                      NaN

  Kinetic energy TI                  (au) =                      NaN

  Kinetic energy FISQ                (au) =                      NaN

  Potential energy                   (au) =        -374.525811406309
  Standard error                        +/-           0.142049641398

  e-e interaction                    (au) =         203.234817815814
  Standard error                        +/-           0.165469100844

  e-n interaction                    (au) =        -577.760629222123
  Standard error                        +/-           0.252066702412

  Constant energy contributions      (au) =          47.099675696723

  Variance of local energy           (au) =                      NaN

  Maximum distance from origin       (au) =          11.047545694731


 Time taken in block    : : :       16.5955

