Support for most basic metainfos, some XC functionals now supported, adding...

Support for most basic metainfos, some XC functionals now supported, adding more. Added proper scala integration.

parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/free/forces_posinp.xyz

+     2  angstroemd0  -1.98834837256869932E+01 (Ha)  Geometry + metaData forces
+ free
+ N  0.00000000000000000E+00  0.00000000000000000E+00  0.00000000000000000E+00
+ N  0.00000000000000000E+00  0.00000000000000000E+00  1.11498999595642090E+00
+ forces
+N      -1.69406589450860068E-21 -1.69406589450860068E-21  5.67055414067696439E-02
+N       1.69406589450860068E-21  1.69406589450860068E-21 -5.67055414067696439E-02

parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/free/input_minimal.yaml

+  #---------------------------------------------------------------------- Minimal input file
+  #This file indicates the minimal set of input variables which has to be given to perform 
+  #the run. The code would produce the same output if this file is used as input.
+ posinp:
+   units: angstroem
+   positions:
+   - N: [0.0, 0.0, 0.0]
+   - N: [0.0, 0.0, 1.114989995956421]
+   properties:
+     format: xyz
+     source: posinp.xyz
+ psolver:
+   environment:
+     gammaS: water
+     alphaS: water
+     betaV: water

parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/free/posinp.xyz

+2 angstroem
+free
+N 0. 0. 0.
+N 0. 0. 1.11499

parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/free/time.yaml

+---
+ INIT: #                      % ,  Time (s)
+   Classes:
+     Flib LowLevel      : [ 10.9,  6.84E-02]
+     Communications     : [ 0.0,  2.15E-05]
+     BLAS-LAPACK        : [ 0.8,  5.05E-03]
+     PS Computation     : [ 36.6,  0.23]
+     Potential          : [ 6.7,  4.25E-02]
+     Convolutions       : [ 12.4,  7.83E-02]
+     Other              : [ 0.2,  1.21E-03]
+     Initialization     : [ 5.0,  3.12E-02]
+     Total              : [ 72.5,  0.63]
+   Categories: #Ordered by time consumption
+     PSolver Kernel Creation:
+       Data             : [ 19.2,  0.12]
+       Class            : PS Computation
+       Info             : ISF operations and creation of the kernel
+     PSolver Computation:
+       Data             : [ 17.4,  0.11]
+       Class            : PS Computation
+       Info             : 3D SG_FFT and related operations
+     Init to Zero:
+       Data             : [ 7.1,  4.49E-02]
+       Class            : Flib LowLevel
+       Info             : Memset of storage space
+     ApplyLocPotKin:
+       Data             : [ 7.1,  4.48E-02]
+       Class            : Convolutions
+       Info             : OpenCL ported
+     Exchange-Correlation:
+       Data             : [ 6.7,  4.25E-02]
+       Class            : Potential
+       Info             : Operations needed to construct local XC potential
+     Rho_comput:
+       Data             : [ 5.3,  3.35E-02]
+       Class            : Convolutions
+       Info             : OpenCL ported
+     wavefunction:
+       Data             : [ 4.2,  2.63E-02]
+       Class            : Initialization
+       Info             : Miscellaneous
+     Array allocations:
+       Data             : [ 2.4,  1.51E-02]
+       Class            : Flib LowLevel
+       Info             : Heap storage allocation and associated profiling
+     Blas (d-s-c-z)GeMM:
+       Data             : [ 0.8,  5.05E-03]
+       Class            : BLAS-LAPACK
+       Info             : Blas General Matrix-Matrix multiplications of any float type
+     Routine Profiling:
+       Data             : [ 0.7,  4.26E-03]
+       Class            : Flib LowLevel
+       Info             : Profiling performances for debugging
+     Vector copy:
+       Data             : [ 0.7,  4.15E-03]
+       Class            : Flib LowLevel
+       Info             : Memory copy of arrays (excluded allocations)
+     CrtLocPot:
+       Data             : [ 0.3,  2.20E-03]
+       Class            : Initialization
+       Info             : Miscellaneous
+     Input_comput:
+       Data             : [ 0.2,  1.45E-03]
+       Class            : Initialization
+       Info             : Miscellaneous
+     CrtDescriptors:
+       Data             : [ 0.2,  1.27E-03]
+       Class            : Initialization
+       Info             : RMA Pattern
+     ApplyProj:
+       Data             : [ 0.1,  7.44E-04]
+       Class            : Other
+       Info             : RMA pattern
+     ionic_energy:
+       Data             : [ 0.1,  3.89E-04]
+       Class            : Other
+       Info             : Miscellaneous
+     calc_bounds:
+       Data             : [ 0.0,  3.91E-05]
+       Class            : Other
+       Info             : Miscellaneous
+     Un-TransSwitch:
+       Data             : [ 0.0,  2.96E-05]
+       Class            : Other
+       Info             : RMA pattern
+     Allreduce, Large Size:
+       Data             : [ 0.0,  1.38E-05]
+       Class            : Communications
+       Info             : Allreduce operations for more than 5 elements
+     Pot_after_comm:
+       Data             : [ 0.0,  7.87E-06]
+       Class            : Other
+       Info             : global_to_loca
+     Pot_commun:
+       Data             : [ 0.0,  5.96E-06]
+       Class            : Communications
+       Info             : AllGathrv grid
+     Allreduce, Small Size:
+       Data             : [ 0.0,  1.67E-06]
+       Class            : Communications
+       Info             : Allreduce operations for less than 5 elements
+ WFN_OPT: #                   % ,  Time (s)
+   Classes:
+     Flib LowLevel      : [ 17.7,  0.39]
+     Communications     : [ 0.0,  5.29E-05]
+     BLAS-LAPACK        : [ 0.4,  9.37E-03]
+     PS Computation     : [ 18.1,  0.40]
+     Potential          : [ 17.5,  0.39]
+     Convolutions       : [ 33.7,  0.75]
+     Linear Algebra     : [ 0.4,  8.93E-03]
+     Other              : [ 9.9,  0.22]
+     Total              : [ 97.8,  2.2]
+   Categories: #Ordered by time consumption
+     PSolver Computation:
+       Data             : [ 18.1,  0.40]
+       Class            : PS Computation
+       Info             : 3D SG_FFT and related operations
+     Exchange-Correlation:
+       Data             : [ 17.5,  0.39]
+       Class            : Potential
+       Info             : Operations needed to construct local XC potential
+     ApplyLocPotKin:
+       Data             : [ 13.5,  0.30]
+       Class            : Convolutions
+       Info             : OpenCL ported
+     Rho_comput:
+       Data             : [ 10.9,  0.24]
+       Class            : Convolutions
+       Info             : OpenCL ported
+     Init to Zero:
+       Data             : [ 10.3,  0.23]
+       Class            : Flib LowLevel
+       Info             : Memset of storage space
+     Precondition:
+       Data             : [ 9.3,  0.21]
+       Class            : Convolutions
+       Info             : OpenCL ported
+     ApplyProj:
+       Data             : [ 8.9,  0.20]
+       Class            : Other
+       Info             : RMA pattern
+     Array allocations:
+       Data             : [ 2.8,  6.12E-02]
+       Class            : Flib LowLevel
+       Info             : Heap storage allocation and associated profiling
+     Routine Profiling:
+       Data             : [ 2.5,  5.55E-02]
+       Class            : Flib LowLevel
+       Info             : Profiling performances for debugging
+     Vector copy:
+       Data             : [ 2.2,  4.82E-02]
+       Class            : Flib LowLevel
+       Info             : Memory copy of arrays (excluded allocations)
+     Diis:
+       Data             : [ 1.0,  2.21E-02]
+       Class            : Other
+       Info             : Other
+     Blas (d-s-c-z)GeMM:
+       Data             : [ 0.4,  9.37E-03]
+       Class            : BLAS-LAPACK
+       Info             : Blas General Matrix-Matrix multiplications of any float type
+     Chol_comput:
+       Data             : [ 0.4,  8.81E-03]
+       Class            : Linear Algebra
+       Info             : ALLReduce orbs
+     Un-TransSwitch:
+       Data             : [ 0.0,  2.54E-04]
+       Class            : Other
+       Info             : RMA pattern
+     LagrM_comput:
+       Data             : [ 0.0,  1.21E-04]
+       Class            : Linear Algebra
+       Info             : DGEMM
+     Pot_after_comm:
+       Data             : [ 0.0,  8.37E-05]
+       Class            : Other
+       Info             : global_to_loca
+     Pot_commun:
+       Data             : [ 0.0,  5.29E-05]
+       Class            : Communications
+       Info             : AllGathrv grid
+ LAST: #                      % ,  Time (s)
+   Classes:
+     Flib LowLevel      : [ 15.4,  5.02E-02]
+     Communications     : [ 0.0,  1.38E-05]
+     BLAS-LAPACK        : [ 0.3,  1.01E-03]
+     PS Computation     : [ 25.0,  8.17E-02]
+     Potential          : [ 11.7,  3.83E-02]
+     Convolutions       : [ 25.7,  8.40E-02]
+     Other              : [ 8.0,  2.62E-02]
+     Finalization       : [ 0.8,  2.69E-03]
+     Total              : [ 87.0,  0.33]
+   Categories: #Ordered by time consumption
+     PSolver Computation:
+       Data             : [ 25.0,  8.17E-02]
+       Class            : PS Computation
+       Info             : 3D SG_FFT and related operations
+     Rho_comput:
+       Data             : [ 14.6,  4.78E-02]
+       Class            : Convolutions
+       Info             : OpenCL ported
+     Exchange-Correlation:
+       Data             : [ 11.7,  3.83E-02]
+       Class            : Potential
+       Info             : Operations needed to construct local XC potential
+     ApplyLocPotKin:
+       Data             : [ 11.1,  3.61E-02]
+       Class            : Convolutions
+       Info             : OpenCL ported
+     Init to Zero:
+       Data             : [ 10.4,  3.40E-02]
+       Class            : Flib LowLevel
+       Info             : Memset of storage space
+     ApplyProj:
+       Data             : [ 8.0,  2.62E-02]
+       Class            : Other
+       Info             : RMA pattern
+     Vector copy:
+       Data             : [ 2.8,  9.08E-03]
+       Class            : Flib LowLevel
+       Info             : Memory copy of arrays (excluded allocations)
+     Array allocations:
+       Data             : [ 1.2,  4.05E-03]
+       Class            : Flib LowLevel
+       Info             : Heap storage allocation and associated profiling
+     Routine Profiling:
+       Data             : [ 0.9,  3.06E-03]
+       Class            : Flib LowLevel
+       Info             : Profiling performances for debugging
+     Forces:
+       Data             : [ 0.8,  2.69E-03]
+       Class            : Finalization
+       Info             : Miscellaneous
+     Blas (d-s-c-z)GeMM:
+       Data             : [ 0.3,  9.85E-04]
+       Class            : BLAS-LAPACK
+       Info             : Blas General Matrix-Matrix multiplications of any float type
+     Lapack (dsy-ssy-che-zhe)eev:
+       Data             : [ 0.0,  3.00E-05]
+       Class            : BLAS-LAPACK
+       Info             : Lapack Eigenvalue Problem
+     Un-TransSwitch:
+       Data             : [ 0.0,  1.22E-05]
+       Class            : Other
+       Info             : RMA pattern
+     Pot_after_comm:
+       Data             : [ 0.0,  7.15E-06]
+       Class            : Other
+       Info             : global_to_loca
+     Pot_commun:
+       Data             : [ 0.0,  5.48E-06]
+       Class            : Communications
+       Info             : AllGathrv grid
+     Allreduce, Small Size:
+       Data             : [ 0.0,  5.25E-06]
+       Class            : Communications
+       Info             : Allreduce operations for less than 5 elements
+     Allreduce, Large Size:
+       Data             : [ 0.0,  3.10E-06]
+       Class            : Communications
+       Info             : Allreduce operations for more than 5 elements
+ SUMMARY: #                   % ,  Time (s)
+   INIT                 : [ 19.9,  0.63]
+   WFN_OPT              : [ 69.8,  2.2]
+   LAST                 : [ 10.3,  0.33]
+   Total                : [ 100.0,  3.2]
+ Routines timing and number of calls:
+ - Main_program: [ 3.93,  1, ~*]
+   Subroutines:
+   - process_run (id="posinp"): [ 3.18,  1,  80.83%*]
+     Subroutines:
+     - bigdft_state: [ 3.18,  1,  99.90%*]
+       Subroutines:
+       - quantum_mechanical_state: [ 3.17,  1,  99.76%*]
+         Subroutines:
+         - cluster: [ 3.17,  1,  100.03%]
+           Subroutines:
+           - Electrostatic_Solver: [ 0.629,  11,  19.85%]
+             Subroutines:
+             - apply_kernel: [ 0.605,  11,  96.13%]
+               Subroutines:
+               - G_PoissonSolver: [ 0.420,  11,  69.37%]
+           - XC_potential: [ 0.440,  11,  13.88%]
+             Subroutines:
+             - xc_energy_new: [ 0.416,  11,  94.65%]
+               Subroutines:
+               - xc_getvxc: [ 0.393,  11,  94.49%]
+           - LocalHamiltonianApplication: [ 0.401,  11,  12.65%]
+             Subroutines:
+             - psir_to_vpsi: [ 8.427E-02,  55,  21.02%]
+               Subroutines:
+               - apply_potential_lr_bounds: [ 8.006E-02,  55,  95.00%]
+             - orbital_basis_associate: [ 7.374E-04,  11,  0.18%]
+           - input_wf: [ 0.400,  1,  12.62%]
+             Subroutines:
+             - updatePotential: [ 9.890E-02,  1,  24.73%]
+               Subroutines:
+               - Electrostatic_Solver: [ 5.146E-02,  1,  52.04%]
+                 Subroutines:
+                 - apply_kernel: [ 4.950E-02,  1,  96.18%]
+                   Subroutines:
+                   - G_PoissonSolver: [ 4.089E-02,  1,  82.61%]
+               - XC_potential: [ 4.481E-02,  1,  45.30%]
+                 Subroutines:
+                 - xc_energy_new: [ 4.171E-02,  1,  93.08%]
+                   Subroutines:
+                   - xc_getvxc: [ 3.893E-02,  1,  93.32%]
+             - LocalHamiltonianApplication: [ 4.885E-02,  1,  12.21%]
+               Subroutines:
+               - psir_to_vpsi: [ 1.043E-02,  8,  21.35%]
+                 Subroutines:
+                 - apply_potential_lr_bounds: [ 9.872E-03,  8,  94.65%]
+               - orbital_basis_associate: [ 7.438E-05,  1,  0.15%]
+             - daub_to_isf: [ 2.496E-02,  8,  6.24%]
+             - LDiagHam: [ 6.851E-03,  1,  1.71%]
+             - check_linear_and_create_Lzd: [ 1.257E-03,  1,  0.31%]
+             - NonLocalHamiltonianApplication: [ 1.087E-03,  1,  0.27%]
+               Subroutines:
+               - atom_projector: [ 4.037E-04,  2,  37.14%]
+                 Subroutines:
+                 - crtproj: [ 3.028E-04,  2,  75.01%]
+               - orbital_basis_associate: [ 7.897E-05,  1,  7.27%]
+             - local_potential_dimensions: [ 2.057E-04,  3,  0.05%]
+             - deallocate_work_arrays_sumrho: [ 1.086E-04,  1,  0.03%]
+             - initialize_work_arrays_sumrho: [ 8.927E-05,  1,  0.02%]
+             - full_local_potential: [ 6.645E-05,  1,  0.02%]
+             - SynchronizeHamiltonianApplication: [ 1.804E-05,  1,  0.00%]
+           - preconditionall2: [ 0.298,  10,  9.41%]
+             Subroutines:
+             - precondition_preconditioner: [ 8.735E-02,  50,  29.31%]
+               Subroutines:
+               - prec_diag: [ 8.165E-02,  50,  93.48%]
+             - calculate_rmr_new: [ 2.798E-02,  300,  9.39%]
+             - compress_forstandard: [ 1.280E-02,  350,  4.29%]
+             - finalise_precond_residue: [ 1.502E-03,  50,  0.50%]
+           - NonLocalHamiltonianApplication: [ 0.244,  11,  7.70%]
+             Subroutines:
+             - atom_projector: [ 0.203,  22,  83.21%]
+               Subroutines:
+               - crtproj: [ 0.200,  22,  98.38%]
+             - orbital_basis_associate: [ 7.821E-04,  11,  0.32%]
+           - daub_to_isf: [ 0.158,  55,  4.97%]
+           - system_initialization: [ 0.152,  1,  4.79%]
+             Subroutines:
+             - pkernel_set: [ 0.130,  1,  85.60%]
+               Subroutines:
+               - mpi_environment_set: [ 1.627E-05,  1,  0.01%]
+             - createWavefunctionsDescriptors: [ 2.176E-03,  1,  1.43%]
+               Subroutines:
+               - fill_logrid: [ 1.882E-04,  2,  8.65%]
+               - segkeys: [ 1.310E-04,  2,  6.02%]
+               - num_segkeys: [ 6.667E-05,  2,  3.06%]
+             - createProjectorsArrays: [ 1.970E-03,  1,  1.30%]
+               Subroutines:
+               - localize_projectors: [ 3.041E-04,  1,  15.44%]
+                 Subroutines:
+                 - fill_logrid: [ 1.101E-04,  4,  36.21%]
+                 - num_segkeys: [ 8.109E-05,  4,  26.66%]
+               - set_wfd_to_wfd: [ 1.631E-04,  2,  8.28%]
+                 Subroutines:
+                 - init_tolr: [ 9.121E-05,  2,  55.92%]
+               - fill_logrid: [ 1.066E-04,  4,  5.41%]
+               - segkeys: [ 9.551E-05,  4,  4.85%]
+               - transform_keyglob_to_keygloc: [ 8.327E-05,  4,  4.23%]
+               - allocate_arrays: [ 8.077E-05,  1,  4.10%]
+               - gaussian_basis_from_psp: [ 3.932E-05,  1,  2.00%]
+               - nullify_structure: [ 1.577E-05,  1,  0.80%]
+             - orbital_basis_associate: [ 7.075E-05,  1,  0.05%]
+             - mpi_environment_set: [ 2.706E-05,  1,  0.02%]
+           - kswfn_post_treatments: [ 0.117,  1,  3.68%]
+             Subroutines:
+             - Electrostatic_Solver: [ 4.524E-02,  1,  38.67%]
+               Subroutines:
+               - apply_kernel: [ 4.347E-02,  1,  96.09%]
+                 Subroutines:
+                 - G_PoissonSolver: [ 4.070E-02,  1,  93.64%]
+             - calculate_dipole_moment: [ 3.421E-02,  1,  29.24%]
+             - daub_to_isf: [ 1.492E-02,  5,  12.75%]
+             - calculate_forces: [ 3.409E-03,  1,  2.91%]
+               Subroutines:
+               - nonlocal_forces: [ 1.813E-03,  1,  53.17%]
+                 Subroutines:
+                 - atom_projector: [ 1.313E-03,  8,  72.43%]
+                   Subroutines:
+                   - crtproj: [ 1.029E-03,  8,  78.41%]
+               - local_forces: [ 1.481E-03,  1,  43.43%]
+               - rhocore_forces: [ 1.499E-05,  1,  0.44%]
+             - deallocate_work_arrays_sumrho: [ 1.051E-04,  1,  0.09%]
+             - initialize_work_arrays_sumrho: [ 9.186E-05,  1,  0.08%]
+             - orbital_basis_associate: [ 8.129E-05,  1,  0.07%]
+           - createEffectiveIonicPotential: [ 7.749E-02,  1,  2.44%]
+             Subroutines:
+             - createIonicPotential: [ 7.745E-02,  1,  99.94%]
+               Subroutines:
+               - Electrostatic_Solver: [ 6.985E-02,  1,  90.18%]
+                 Subroutines:
+                 - apply_kernel: [ 6.825E-02,  1,  97.71%]
+                   Subroutines:
+                   - G_PoissonSolver: [ 6.418E-02,  1,  94.04%]
+           - timing_dump_results: [ 1.666E-03,  2,  0.05%]
+           - deallocate_work_arrays_sumrho: [ 1.243E-03,  11,  0.04%]
+           - initialize_work_arrays_sumrho: [ 1.158E-03,  11,  0.04%]
+           - full_local_potential: [ 8.629E-04,  11,  0.03%]
+           - IonicEnergyandForces: [ 5.133E-04,  1,  0.02%]
+             Subroutines:
+             - vdwcorrection_calculate_energy: [ 2.188E-05,  1,  4.26%]
+             - vdwcorrection_calculate_forces: [ 1.581E-05,  1,  3.08%]
+           - SynchronizeHamiltonianApplication: [ 2.722E-04,  11,  0.01%]
+           - interaction_multipoles_ions: [ 1.312E-04,  1,  0.00%]
+           - ionic_energy_of_external_charges: [ 5.234E-05,  1,  0.00%]
+           - potential_from_charge_multipoles: [ 1.835E-05,  1,  0.00%]
+         - timing_dump_results: [ 7.660E-04,  1,  0.02%]
+   - bigdft_init: [ 0.713,  1,  18.13%]
+     Subroutines:
+     - mpi_environment_set: [ 7.590E-05,  1,  0.01%]
+   - run_objects_init: [ 4.323E-02,  1,  1.10%]
+     Subroutines:
+     - set_run_objects: [ 2.204E-02,  1,  50.98%]
+       Subroutines:
+       - inputs_from_dict: [ 2.197E-02,  1,  99.68%]
+         Subroutines:
+         - input_keys_fill_all: [ 9.360E-03,  1,  42.61%]
+           Subroutines:
+           - input_keys_init: [ 5.172E-03,  1,  55.26%]
+           - PS_input_dict: [ 8.858E-04,  1,  9.46%]
+         - input_keys_dump: [ 5.086E-03,  1,  23.15%]
+         - atomic_data_set_from_dict: [ 3.365E-03,  1,  15.32%]
+         - psp_dict_fill_all: [ 9.859E-04,  1,  4.49%]
+         - astruct_set_from_dict: [ 4.273E-04,  1,  1.94%]
+         - psp_dict_analyse: [ 2.290E-04,  1,  1.04%]
+         - allocateBasicArraysInputLin: [ 7.826E-05,  1,  0.36%]
+         - kpt_input_analyse: [ 4.855E-05,  1,  0.22%]
+         - atomic_gamma_from_dict: [ 2.668E-05,  1,  0.12%]
+         - occupation_set_from_dict: [ 2.611E-05,  1,  0.12%]
+         - input_analyze: [ 1.795E-05,  1,  0.08%]
+         - read_n_orbitals: [ 1.721E-05,  1,  0.08%]
+     - astruct_file_merge_to_dict: [ 1.736E-02,  1,  40.16%]
+     - read_input_dict_from_files: [ 1.218E-04,  1,  0.28%]
+ CPU parallelism:
+   MPI tasks            : 1
+   OMP threads          : 8
+ Report timestamp       : 2016-12-02 08:53:41.913

parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/periodic/forces_posinp.xyz

+     2  angstroemd0  -1.98842958295531673E+01 (Ha)  Geometry + metaData forces
+periodic  7.00000000000000000E+00  7.00000000000000000E+00  7.00000000000000000E+00
+ N  0.00000000000000000E+00  0.00000000000000000E+00  0.00000000000000000E+00
+ N  0.00000000000000000E+00  0.00000000000000000E+00  1.11498999595642090E+00
+ forces
+N       0.00000000000000000E+00  0.00000000000000000E+00  5.62611962577510491E-02
+N       0.00000000000000000E+00  0.00000000000000000E+00 -5.62611962577510630E-02

parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/periodic/input_minimal.yaml

+  #---------------------------------------------------------------------- Minimal input file
+  #This file indicates the minimal set of input variables which has to be given to perform 
+  #the run. The code would produce the same output if this file is used as input.
+ posinp:
+   units: angstroem
+   cell: [ 7.0,  7.0,  7.0]
+   positions:
+   - N: [0.0, 0.0, 0.0]
+   - N: [0.0, 0.0, 1.114989995956421]
+   properties:
+     format: xyz
+     source: posinp.xyz
+ psolver:
+   environment:
+     gammaS: water
+     alphaS: water
+     betaV: water

parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/periodic/posinp.xyz

+2 angstroem
+periodic 7 7 7
+N 0. 0. 0.
+N 0. 0. 1.11499

parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/periodic/time.yaml

+---
+ INIT: #                      % ,  Time (s)
+   Classes:
+     Flib LowLevel      : [ 7.2,  3.69E-02]
+     Communications     : [ 0.0,  3.81E-06]
+     BLAS-LAPACK        : [ 0.9,  4.81E-03]
+     PS Computation     : [ 1.3,  6.82E-03]
+     Potential          : [ 2.4,  1.20E-02]
+     Convolutions       : [ 22.3,  0.11]
+     Other              : [ 16.7,  8.53E-02]
+     Initialization     : [ 12.5,  6.41E-02]
+     Total              : [ 63.4,  0.51]
+   Categories: #Ordered by time consumption
+     ionic_energy:
+       Data             : [ 16.5,  8.45E-02]
+       Class            : Other
+       Info             : Miscellaneous
+     ApplyLocPotKin:
+       Data             : [ 13.0,  6.64E-02]
+       Class            : Convolutions
+       Info             : OpenCL ported
+     wavefunction:
+       Data             : [ 11.9,  6.10E-02]
+       Class            : Initialization
+       Info             : Miscellaneous
+     Rho_comput:
+       Data             : [ 9.3,  4.76E-02]
+       Class            : Convolutions
+       Info             : OpenCL ported
+     Init to Zero:
+       Data             : [ 5.1,  2.61E-02]
+       Class            : Flib LowLevel
+       Info             : Memset of storage space
+     Exchange-Correlation:
+       Data             : [ 2.4,  1.20E-02]
+       Class            : Potential
+       Info             : Operations needed to construct local XC potential
+     Array allocations:
+       Data             : [ 1.1,  5.86E-03]
+       Class            : Flib LowLevel
+       Info             : Heap storage allocation and associated profiling
+     PSolver Computation:
+       Data             : [ 1.1,  5.78E-03]