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 13:49:11 +07
 ------------------------------------------------------------------------------

                   #####
                  ##   ##    ##     ####   ##  #   ##   ####
                  ##        ####   ##      ##  ##  ##  ##  ##
                  ##       ##  ##   ####   ##  ### ##  ##  ##
                  ##       ######      ##  ##  ## ###  ##  ##
                  ##   ##  ##  ##  ##  ##  ##  ##  ##  ##  ##
                   #####   ##  ##   ####   ##  ##   #   ####

                              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

 ------------------------------------------------------------------------------
 Started 2026/08/25 13:49:11.577

 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) :  slater
 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)         :  T
 BACKFLOW (use backflow corrections)      :  F
 DBARRC (DBAR recalculation period)       :  100000
 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)                :  10000000
 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:
  * JASTROW

 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.

 General Jastrow setup
 =====================

 Title: 'Standard JASTROW'
 Reading 3 Jastrow factor terms.

 Term 1
 ------
 Rank(e)             : 2
 Rank(n)             : 0
 e-e basis:
  Functional basis   : natural power
  Expansion order    : 8
 e-e cutoff:
  Functional basis   : polynomial
  Integer constants:
   C = 3
  Channel 1-2:
   L (optimizable) =  7.49513735E+00 in [1.0000E-03, +Inf)
 Linear parameters:
  Number of linear parameters per channel: 8
  Channel 1-2:
   Constraints: 1 equation (0r+0s+0u+1c), 1 parameter determined
   c_2 (optimizable) =  1.99155220E-01
   c_3 (optimizable) = -1.55765805E-01
   c_4 (optimizable) =  5.95808407E-02
   c_5 (optimizable) = -2.71187722E-02
   c_6 (optimizable) =  6.03409273E-03
   c_7 (optimizable) = -4.37527699E-04
   c_8 (optimizable) = -3.19156687E-05

 Term 2
 ------
 Rank(e)             : 1
 Rank(n)             : 1
 e-n basis:
  Functional basis   : natural power
  Expansion order    : 8
 e-n cutoff:
  Functional basis   : polynomial
  Integer constants:
   C = 3
  Channel 1-n1:
   L (optimizable) =  5.32625540E+00 in [1.0000E-03, +Inf)
 Linear parameters:
  Number of linear parameters per channel: 8
  Channel 1-n1:
   Constraints: 1 equation (0r+0s+0u+1c), 1 parameter determined
   c_2 (optimizable) =  7.46119816E-01
   c_3 (optimizable) = -1.78591558E-02
   c_4 (optimizable) =  4.30302401E-02
   c_5 (optimizable) = -2.32975690E-02
   c_6 (optimizable) =  3.38474609E-03
   c_7 (optimizable) = -2.70111019E-03
   c_8 (optimizable) =  4.89434669E-04

 Term 3
 ------
 Rank(e)             : 2
 Rank(n)             : 1
 e-e basis:
  Functional basis   : natural power
  Expansion order    : 5 (of 8 in shared basis)
 e-e cutoff:
  Functional basis   : none
 e-n basis:
  Functional basis   : natural power
  Expansion order    : 5 (of 8 in shared basis)
 e-n cutoff:
  Functional basis   : polynomial
  Integer constants:
   C = 3
  Channel 1-n1:
   L (optimizable) =  4.82247344E+00 in [1.0000E-03, +Inf)
 Linear parameters:
  Number of linear parameters per channel: 125
  Channel 1-2-n1:
   Constraints: 77 equations (0r+50s+0u+27c), 68 parameters determined
   c_1,2,2 (optimizable) = -4.63682970E-01
   c_1,3,2 (optimizable) = -7.53931130E-01
   c_1,3,3 (optimizable) =  5.94359375E-01
   c_1,4,2 (optimizable) =  3.15024924E-01
   c_1,4,3 (optimizable) = -4.58186263E-01
   c_1,4,4 (optimizable) =  9.22757531E-02
   c_1,5,2 (optimizable) = -2.63605573E-02
   c_1,5,3 (optimizable) =  9.84395759E-02
   c_1,5,4 (optimizable) = -1.07114928E-02
   c_1,5,5 (optimizable) = -6.96086735E-03
   c_2,3,1 (optimizable) = -3.32983238E-01
   c_2,4,1 (optimizable) = -5.77396502E-02
   c_2,4,2 (optimizable) = -6.38554039E-02
   c_2,5,2 (optimizable) = -1.46707839E-02
   c_2,5,3 (optimizable) = -1.81584354E-02
   c_3,1,1 (optimizable) = -1.75509183E-01
   c_3,2,1 (optimizable) =  9.19626890E-02
   c_3,2,2 (optimizable) = -2.87030583E-01
   c_3,3,1 (optimizable) =  1.88680887E-01
   c_3,3,2 (optimizable) = -4.89454416E-02
   c_3,3,3 (optimizable) = -6.28185690E-02
   c_3,4,1 (optimizable) =  1.21552317E-02
   c_3,4,2 (optimizable) =  2.85443811E-02
   c_3,4,3 (optimizable) =  2.56184555E-02
   c_3,4,4 (optimizable) = -2.14175302E-02
   c_3,5,2 (optimizable) =  1.93075205E-03
   c_3,5,3 (optimizable) =  6.74520270E-04
   c_3,5,4 (optimizable) = -1.25351323E-03
   c_3,5,5 (optimizable) =  2.62344897E-03
   c_4,1,1 (optimizable) =  2.11441082E-01
   c_4,2,1 (optimizable) = -1.28193235E-01
   c_4,2,2 (optimizable) =  7.75608840E-02
   c_4,3,1 (optimizable) = -6.71386015E-04
   c_4,3,2 (optimizable) =  2.09763048E-02
   c_4,3,3 (optimizable) = -7.34777993E-03
   c_4,4,1 (optimizable) = -2.73321444E-02
   c_4,4,2 (optimizable) = -1.10289134E-03
   c_4,4,3 (optimizable) =  9.11848918E-04
   c_4,4,4 (optimizable) = -5.31185461E-04
   c_4,5,2 (optimizable) =  1.90083452E-03
   c_4,5,3 (optimizable) = -3.56107164E-03
   c_4,5,4 (optimizable) =  1.94665730E-03
   c_4,5,5 (optimizable) = -8.67182379E-04
   c_5,1,1 (optimizable) = -7.57040238E-02
   c_5,2,1 (optimizable) =  5.16482180E-02
   c_5,2,2 (optimizable) = -8.96246596E-03
   c_5,3,1 (optimizable) = -1.00386561E-02
   c_5,3,2 (optimizable) = -1.20754056E-02
   c_5,3,3 (optimizable) =  3.53713927E-03
   c_5,4,1 (optimizable) =  5.81062867E-03
   c_5,4,2 (optimizable) =  6.94363570E-04
   c_5,4,3 (optimizable) =  2.57726281E-03
   c_5,4,4 (optimizable) = -2.23724595E-03
   c_5,5,2 (optimizable) = -2.60802501E-04
   c_5,5,3 (optimizable) =  1.47390654E-04
   c_5,5,4 (optimizable) =  2.18442311E-05
   c_5,5,5 (optimizable) =  6.38880105E-05


 Finished General Jastrow setup.


 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:  8.2619E-02
 Done. [total CPU time: 0s]

 Kinetic energy check performed.
  Slater determinants - gradient: optimal, Laplacian: optimal.
  Jastrow factor (gjastrow) - gradient: optimal, Laplacian: optimal.
 End of report.

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  52.3980
 Acceptance ratio <levels 1-2>     (%)  =  49.9083
 Diffusion constant           (Bohr^2)  = 1.0824E-01
 Correlation time              (steps)  = 9.5505E+00 +- 3.2842E-02
 Efficiency               (au^-2 s^-1)  = 4.9135E+08
 No. of VMC steps per MPI process       = 2500000

  Block average energies (au)

  Total energy                       (au) =          -2.903728083370
  Standard error                        +/-           0.000002837973

  Kinetic energy KEI (used in Total) (au) =           2.900865633083
  Standard error                        +/-           0.001545787070

  Kinetic energy TI                  (au) =           2.902266530802
  Standard error                        +/-           0.000776639331

  Kinetic energy FISQ                (au) =           2.903667428521
  Standard error                        +/-           0.000059119631

  Potential energy                   (au) =          -5.804593716453
  Standard error                        +/-           0.001545747371

  e-e interaction                    (au) =           0.944712267425
  Standard error                        +/-           0.000239092493

  e-n interaction                    (au) =          -6.749305983878
  Standard error                        +/-           0.001610279373

  Variance of local energy           (au) =           0.000080566432
  Standard error                        +/-           0.000000592616

  Maximum distance from origin       (au) =           6.444139656009


 Time taken in block    : : :       26.4500 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -2.903728083370 +/- 0.000002837973      No correction
 -2.903728083370 +/- 0.000008770431      Correlation time method
 -2.903728083370 +/- 0.000008580878      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.000080566432

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


 Total CASINO CPU time  : : :       26.5600 s
 Total CASINO real time : : :       26.7260 s


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2026/08/25 13:49:38.303

Job finished: Вт 25 авг 2026 13:49:38 +07
