CASINO v2.13.1087 [Mike Towler] (6 November 2023)
Running on vladimir-Kubuntu [linuxpc-gcc-parallel.openblas]
Binary compiled in opt mode
Job started: Ср 10 янв 2024 20:52:19 +07
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                              Quantum Monte Carlo
               CASINO v2.13.1087 [Mike Towler] (6 November 2023)

    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 2024/01/10 20:52:19.661

 Running in parallel using 4 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  1
 NED (num down spin electrons)            :  0
 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
 USE_DETLA (DLA approx. to NL PP)         :  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/optimization 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)                :  100000
 VMC_NCONFIG_WRITE (num configs to write) :  100000
 VMC_NBLOCK (num VMC blocks)              :  1
 VMC_EQUIL_NSTEP (num equil steps)        :  5000
 VMC_DECORR_PERIOD (length of inner loop) :  10
 VMC_AVE_PERIOD (hist reduction factor)   :  1
 VMC_SAMPLING                             :  standard
 MAKEMOVIE                                :  F
 FORCES                                   :  F
 OPT_CYCLES (num optimization cycles)     :  2
 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)           :  F
 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
 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                       :  3
 p value                                   :  223
 Value of random seed on MPI process 0     :  34858404

 Initialized with seed derived from timer.

 Reading correlation.data
 ========================
 Header:
   No title given.
 Version of correlation.data : 1
 A Jastrow factor is present in correlation.data.

 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: 4.0.4
 Method                                    :
 DFT functional                            :
 Periodicity                               :  0 (molecule)
 Spin restricted?                          :  Yes

 Total number of electrons                 :  1

 Basis set information

 Number of atoms                           :  1
 Number of shells                          :  14
 Number of basis fns                       :  46
 Number of primitives                      :  21
 Highest ang momentum                      :  4

 Gaussian basis sets:
 ------------------------------------------------------------------
   Atom  x(au)  y(au)  z(au)    No. Type  Exponent    Coefficients
 ------------------------------------------------------------------
   1 H     0.000    0.000    0.000
                             1-   1  s
                                         4.020E+02     1.408E-03
                                         6.024E+01    -9.200E-03
                                         1.373E+01     6.703E-02
                                         3.905E+00     8.658E-02
                                         1.283E+00     1.232E-01
                                         4.655E-01     1.325E-01
                                         1.811E-01     8.647E-02
                                         7.279E-02     1.759E-02
                             2-   2  s
                                         6.685E-01     5.269E-01
                             3-   3  s
                                         2.352E-01     2.407E-01
                             4-   4  s
                                         8.280E-02     1.100E-01
                             5-   7  p
                                         2.526E+00     4.539E+00
                             8-  10  p
                                         8.498E-01     1.163E+00
                            11-  13  p
                                         2.859E-01     2.980E-01
                            14-  18  d
                                         2.026E+00     5.665E+00
                            19-  23  d
                                         6.639E-01     8.037E-01
                            24-  30  f
                                         1.450E+00     3.399E+00
                            31-  31  s
                                         2.280E-02     4.182E-02
                            32-  34  p
                                         8.200E-02     6.255E-02
                            35-  39  d
                                         1.861E-01     8.679E-02
                            40-  46  f
                                         3.614E-01     1.491E-01
 ------------------------------------------------------------------
 Single determinant :

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

 Pseudopotentials
 ================

 Ion type 1, atomic no 1, file=h_pp.data
 Title:  HF Pseudopotential in real space for H

 Number of grid points                   :  1405
 Pseudo-charge                           :  1.0
 Local cutoff radius (au)                :  0.495002
 Non-local cutoff radius (au)            :  0.495002
 Local potential angular momentum        :  2
 Deviation from z/r at cutoff radius     :  -.1021405183E-13
 Non-local potential angular momentum    :  0
 Deviation from vlocal at cutoff radius  :  0.1845954500E-09
 Non-local potential angular momentum    :  1
 Deviation from vlocal at cutoff radius  :  0.0000000000E+00

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

 Simulation cell : Finite (atomic/molecular geometry)

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


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

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

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

 Title: He atom

 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) :  6.000000000000000E+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           :  1
   The atoms are:
    1
   Electron-nucleus cusp not imposed in Jastrow
   Expansion order (N_chi)          :  8
   Spin dependence                  :  0
   Cutoff             (optimizable) :  5.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  8
   (In addition to the cutoff length.)

 F term:
  Number of sets                    :  1
  SET 1:
   Number of atoms in set           :  1
   The atoms are:
    1
   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) :  5.000000000000000E+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.

 Non-local integration grids
 ===========================
 Ion type            :  1
 Non-local grid no.  :  4
 Lexact              :  5
 Number of points    :  12


 Setup complete.

 Time taken in setup    : : :        0.0200

 Writing parameters to correlation.out.0.

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


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

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  6.3468E-01
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio         (%)  =  48.4089
 Diffusion constant  (Bohr^2)  = 1.7181E-01
 Correlation time     (steps)  = 1.1735E+00 +- 1.4899E-02
 Efficiency      (au^-2 s^-1)  = 1.4777E+08
 No. of VMC steps per process  = 25000

  Block average energies (au)

  Total energy                       (au) =          -0.500048761414
  Standard error                        +/-           0.000109860308

  Kinetic energy KEI (used in Total) (au) =           0.498007281817
  Standard error                        +/-           0.002792281228

  Kinetic energy TI                  (au) =           0.498258429481
  Standard error                        +/-           0.001374386809

  Kinetic energy FISQ                (au) =           0.498509577145
  Standard error                        +/-           0.000086518808

  Potential energy                   (au) =          -0.998056043231
  Standard error                        +/-           0.002797136562

  e-e interaction                    (au) =           0.000000000000

  e-i interaction (local)            (au) =          -0.974016561600
  Standard error                        +/-           0.002347412472

  e-i interaction (non-local)        (au) =          -0.024039481631
  Standard error                        +/-           0.000690001699

  Variance of local energy           (au) =           0.001226916178
  Standard error                        +/-           0.000030023266

  Maximum distance from origin       (au) =           9.524713793604


 Time taken in block    : : :        0.4700

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -0.500048761414 +/- 0.000109860308      No correction
 -0.500048761414 +/- 0.000119012160      Correlation time method
 -0.500048761414 +/- 0.000114221497      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.001226916178

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


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================
 PERFORMING OPTIMIZATION CALCULATION No. 1
 =========================================

 Variance minimization configuration
 ===================================

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 4
 Number of configurations per process                  : 25000
 Total number of configurations                        : 100000

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :              8
 Number of configurations       :          25000
 -----------------------------------------------
 Electron positions             :        585 KiB
 Other energy buffers           :        195 KiB
 Local energies                 :       6.86 MiB
 NL2SOL work array (real)       :       8.39 MiB
 NL2SOL work array (int)        :          272 B
 -----------------------------------------------
 Total memory required          :       16.0 MiB
 -----------------------------------------------

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Function evaluations : 1
 NL2SOL iteration     : 0

 Current parameters:
 JX  0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00

    Unreweighted variance of energy (a.u.)  :   1.226897E-03
           Unreweighted mean energy (a.u.)  :  -5.000488E-01

 Computing derivatives.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 Function evaluations : 2
 NL2SOL iteration     : 1

 Current parameters:
 JX  8.78221366E-05     1.60158175E-04    -5.17670318E-04     8.64990311E-04
    -7.11234440E-04     3.09247098E-04    -6.75692403E-05     5.91678465E-06

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.226897E-03 ->   1.221719E-03
           Unreweighted mean energy (a.u.)  :  -5.000488E-01 ->  -5.000555E-01


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 Function evaluations : 3
 NL2SOL iteration     : 2

 Current parameters:
 JX  8.63735397E-05     1.60323781E-04    -5.20010392E-04     8.68953702E-04
    -7.14653908E-04     3.10743137E-04    -6.78879733E-05     5.94281175E-06

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.221719E-03 ->   1.221719E-03
           Unreweighted mean energy (a.u.)  :  -5.000555E-01 ->  -5.000554E-01


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 0s]

 NL2SOL return code : 4
 Relative function convergence.

 Successful optimization: some degree of confidence in minimum.

 Iterations           : 2
 Function evaluations : 6
 Variance reduced to  : 0.12217187E-02

 Writing parameters to correlation.out.1.


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 2
 =========================================================


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  5.7547E-01
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  50.1812
 Acceptance ratio <levels 1-2>     (%)  =  50.1686
 Diffusion constant           (Bohr^2)  = 1.6567E-01
 Correlation time              (steps)  = 1.1664E+00 +- 1.4801E-02
 Efficiency               (au^-2 s^-1)  = 1.3014E+08
 No. of VMC steps per MPI process       = 25000

  Block average energies (au)

  Total energy                       (au) =          -0.499860393667
  Standard error                        +/-           0.000110152466

  Kinetic energy KEI (used in Total) (au) =           0.500200565404
  Standard error                        +/-           0.002800126617

  Kinetic energy TI                  (au) =           0.499330237503
  Standard error                        +/-           0.001378367224

  Kinetic energy FISQ                (au) =           0.498459909602
  Standard error                        +/-           0.000087302785

  Potential energy                   (au) =          -1.000060959071
  Standard error                        +/-           0.002799063303

  e-e interaction                    (au) =           0.000000000000

  e-i interaction (local)            (au) =          -0.975805567570
  Standard error                        +/-           0.002347619084

  e-i interaction (non-local)        (au) =          -0.024255391501
  Standard error                        +/-           0.000694794857

  Variance of local energy           (au) =           0.001197843407
  Standard error                        +/-           0.000025051286

  Maximum distance from origin       (au) =           8.618282655250


 Time taken in block    : : :        0.5500

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -0.499860393667 +/- 0.000110152466      No correction
 -0.499860393667 +/- 0.000118963638      Correlation time method
 -0.499860393667 +/- 0.000121418492      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.001197843407

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


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================
 PERFORMING OPTIMIZATION CALCULATION No. 2
 =========================================

 Variance minimization configuration
 ===================================

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 4
 Number of configurations per process                  : 25000
 Total number of configurations                        : 100000

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :             11
 Number of configurations       :          25000
 -----------------------------------------------
 Electron positions             :        585 KiB
 Other energy buffers           :        195 KiB
 Local energies                 :       9.15 MiB
 NL2SOL work array (real)       :       10.6 MiB
 NL2SOL work array (int)        :          284 B
 -----------------------------------------------
 Total memory required          :       20.6 MiB
 -----------------------------------------------

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Function evaluations : 1
 NL2SOL iteration     : 0

 Current parameters:
 Ju  6.00000000E+00 JX  5.00000000E+00     8.63735397E-05     1.60323781E-04
    -5.20010392E-04     8.68953702E-04    -7.14653908E-04     3.10743137E-04
    -6.78879733E-05     5.94281175E-06 Jf  5.00000000E+00

    Unreweighted variance of energy (a.u.)  :   1.197852E-03
           Unreweighted mean energy (a.u.)  :  -4.998604E-01

 Computing derivatives.
 Done. [total CPU time: 0s]

 Optimization monitor :
 ----------------------
 Function evaluations : 2
 NL2SOL iteration     : 1

 Current parameters:
 Ju  6.00000000E+00 JX  4.88850974E+00     7.81694004E-05     1.55815199E-04
    -6.26570338E-04     1.10946777E-03    -9.39502269E-04     4.14523681E-04
    -9.13556723E-05     8.01316154E-06 Jf  5.00000000E+00

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.197852E-03 ->   1.195504E-03
           Unreweighted mean energy (a.u.)  :  -4.998604E-01 ->  -4.998588E-01


 Writing parameters to correlation.out.2.

 Computing derivatives.
 Done. [total CPU time: 0s]

 NL2SOL return code : 7
 Singular convergence.

 Optimization complete (numerical instabilities at minimum).

 Iterations           : 1
 Function evaluations : 4
 Variance reduced to  : 0.11955042E-02

 Writing parameters to correlation.out.2.


 *     *     *     *     *     *     *     *     *     *     *     *

 ====================================
 PERFORMING POST-FIT VMC CALCULATION.
 ====================================


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  5.6641E-01
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  50.3423
 Acceptance ratio <levels 1-2>     (%)  =  50.3300
 Diffusion constant           (Bohr^2)  = 1.6304E-01
 Correlation time              (steps)  = 2.4674E+00 +- 4.4340E-02
 Efficiency               (au^-2 s^-1)  = 1.4199E+08
 No. of VMC steps per MPI process       = 25000

  Block average energies (au)

  Total energy                       (au) =          -0.500282762241
  Standard error                        +/-           0.000109848986

  Kinetic energy KEI (used in Total) (au) =           0.499276999706
  Standard error                        +/-           0.002810950612

  Kinetic energy TI                  (au) =           0.498719899520
  Standard error                        +/-           0.001384660659

  Kinetic energy FISQ                (au) =           0.498162799333
  Standard error                        +/-           0.000084722227

  Potential energy                   (au) =          -0.999559761948
  Standard error                        +/-           0.002819293527

  e-e interaction                    (au) =           0.000000000000

  e-i interaction (local)            (au) =          -0.975579957662
  Standard error                        +/-           0.002369517983

  e-i interaction (non-local)        (au) =          -0.023979804286
  Standard error                        +/-           0.000688948278

  Variance of local energy           (au) =           0.001189312367
  Standard error                        +/-           0.000026688921

  Maximum distance from origin       (au) =           8.088452969683


 Time taken in block    : : :        0.2400

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -0.500282762241 +/- 0.000109848986      No correction
 -0.500282762241 +/- 0.000172550965      Correlation time method
 -0.500282762241 +/- 0.000172827910      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.001189312367

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


 Total CASINO CPU time  : : :        4.3000
 Total CASINO real time : : :        4.3430


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2024/01/10 20:52:24.000

Job finished: Ср 10 янв 2024 20:52:24 +07
