CASINO v3.1.24 (August 2026)
Running on vladimir-kubuntu [linuxpc-gcc-parallel.openblas]
Binary compiled in opt mode
Job started: Вт 25 авг 2026 13:49:09 +07
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                              Quantum Monte Carlo
                          CASINO v3.1.24 (August 2026)

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

       Required citation in publications arising from the use of CASINO:
     R.J. Needs, M.D. Towler, N.D. Drummond, P. Lopez Rios, and J.R. Trail,
                       J. Chem. Phys. 152, 154106 (2020).
                       https://doi.org/10.1063/1.5144288

                 CASINO web page: https://vallico.net/casinoqmc

                      Current contact: mdt26 at cantab.net

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 Started 2026/08/25 13:49:09.923

 Running in parallel using 4 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  1
 NED (num down spin electrons)            :  1
 RUNTYPE (type of run)                    :  vmc
 PSI_S  (form for [anti]symmetrizing wfn) :  geminal
 ATOM_BASIS_TYPE (atom-centred orb basis) :  slater-type
 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)         :  F
 BACKFLOW (use backflow corrections)      :  F
 USE_DETLA (DLA approx. to NL PP)         :  F
 NON_LOCAL_GRID (NL integration grid)     :  4
 E_OFFSET (energy offset)                 :  0.0000
 ESUPERCELL                               :  F
 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 input parameters
 ====================
 NEWRUN (start new run)                   :  T
 VMC_METHOD (choice of VMC algorithm)     :  3
 DTVMC (VMC time step)                    :  1.0000E-02
 OPT_DTVMC (VMC time-step optimization)   :  1
 VMC_NSTEP (num VMC steps)                :  1000
 VMC_NCONFIG_WRITE (num configs to write) :  0
 VMC_NBLOCK (num VMC blocks)              :  1
 VMC_EQUIL_NSTEP (num equil steps)        :  5000
 VMC_DECORR_PERIOD (length of inner loop) :  1
 VMC_AVE_PERIOD (hist reduction factor)   :  1
 VMC_SAMPLING                             :  standard
 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 : 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                       :  3
 p value                                   :  223
 Value of random seed on MPI process 0     :  314159265

 Initialized from standard internal seed.

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

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

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

 Reading STO wave function and associated data
 =============================================

 Title: He

 Generated by                              :  ADF
 Periodicity                               :  0 (molecule)
 Spin restricted?                          :  Yes
 Total number of electrons                 :  2

 Basis set information

 Number of STO centres                     :  1
 Number of shells                          :  5
 First shell on centre:
    1    6
 Number of shells on centre:
    5
 Number of basis fns                       :  5
 Single determinant :

 Det 1 spin 1           : ground state
 Det 1 spin 2           : ground state
 Det 1 coefficient      : 1.00000000

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

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

 Simulation cell : Finite (atomic/molecular geometry)

 Atom Atno  Type              Position (Cartesian au)
 -------------------------------------------------------------
    1   2   1         0.00000000     0.00000000     0.00000000


 STO data setup
 ==============
 STO data setup complete.

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

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

 Geminal setup
 =============
 Using a pool of 1 orbitals.
 Percentage of non-zero geminal matrix elements: 100%
 The geminal matrices will be represented by dense matrices.


 Setup complete.

 Time taken in setup    : : :        0.0100 s

 ====================================
 PERFORMING A SINGLE VMC CALCULATION.
 ====================================


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

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  9.4391E-02
 Done. [total CPU time: 0s]

 Kinetic energy check performed.
  Geminals - gradient: optimal, Laplacian: optimal.
 End of report.

 Starting VMC.

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

 Acceptance ratio         (%)  =  49.8000
 Diffusion constant  (Bohr^2)  = 1.2052E-01
 Correlation time     (steps)  = 6.4931E+00 +- 2.3213E+00
 Efficiency      (au^-2 s^-1)  = 5.9560E+04
 No. of VMC steps per process  = 250

  Block average energies (au)

  Total energy                       (au) =          -2.910451747303
  Standard error                        +/-           0.016121748208

  Kinetic energy KEI (used in Total) (au) =           3.074975255065
  Standard error                        +/-           0.104442572366

  Kinetic energy TI                  (au) =           2.979311486361
  Standard error                        +/-           0.054707259978

  Kinetic energy FISQ                (au) =           2.883647717658
  Standard error                        +/-           0.006593434873

  Potential energy                   (au) =          -5.985427002368
  Standard error                        +/-           0.104434186706

  e-e interaction                    (au) =           1.020318598145
  Standard error                        +/-           0.019034285398

  e-n interaction                    (au) =          -7.005745600512
  Standard error                        +/-           0.112173960431

  Variance of local energy           (au) =           0.258578359865
  Standard error                        +/-           0.027640569791

  Maximum distance from origin       (au) =           2.845845195419


 Time taken in block    : : :        0.0100 s

 =========================================================================
 FINAL RESULT:

  VMC energy (au)    Standard error      Correction for serial correlation

 -2.910451747303 +/- 0.016121748208      No correction
 -2.910451747303 +/- 0.041080663665      Correlation time method
 -2.910451747303 +/- 0.025401314396      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:     -2.910451747303 +/-       0.025401314396
    stderr:      0.025401314396 +/-       0.006881576377
    errfac:      1.575593047892 +/-       0.426850505817
    N_corr:      2.482493452564 +/-       1.345085378910
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   1.612175E-02   7.224328E-04
            2   2.140491E-02   1.359213E-03
            4   2.743722E-02   2.473931E-03
            8   3.119231E-02   4.010236E-03
           16   3.460745E-02   6.398920E-03
           32   2.540131E-02   6.881576E-03  *** BEST ***
           64   3.195963E-02   1.325624E-02
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 0.258578359865

 =========================================================================


 Total CASINO CPU time  : : :        0.0300 s
 Total CASINO real time : : :        0.0270 s


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2026/08/25 13:49:09.950

Job finished: Вт 25 авг 2026 13:49:10 +07
