Line data    Source code

       1             : !--------------------------------------------------------------------------------------------------!
       2             : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3             : !   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                   !
       4             : !                                                                                                  !
       5             : !   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
       6             : !--------------------------------------------------------------------------------------------------!
       7             : 
       8             : ! **************************************************************************************************
       9             : !> \brief function that build the active space section of the input
      10             : !> \par History
      11             : !>      10.2005 moved out of input_cp2k [fawzi]
      12             : !>      07.2024 moved out of input_cp2k_dft [JGH]
      13             : !> \author fawzi
      14             : ! **************************************************************************************************
      15             : MODULE input_cp2k_as
      16             :    USE cp_output_handling,              ONLY: cp_print_key_section_create,&
      17             :                                               debug_print_level,&
      18             :                                               high_print_level,&
      19             :                                               low_print_level,&
      20             :                                               medium_print_level,&
      21             :                                               silent_print_level
      22             :    USE input_constants,                 ONLY: &
      23             :         casci_canonical, dmft_model, eri_method_full_gpw, eri_method_gpw_ht, eri_operator_coulomb, &
      24             :         eri_operator_erf, eri_operator_erfc, eri_operator_gaussian, eri_operator_trunc, &
      25             :         eri_operator_yukawa, gaussian, hf_model, manual_selection, mao_projection, no_solver, &
      26             :         qiskit_solver, rsdft_model, wannier_projection
      27             :    USE input_cp2k_loc,                  ONLY: create_localize_section
      28             :    USE input_keyword_types,             ONLY: keyword_create,&
      29             :                                               keyword_release,&
      30             :                                               keyword_type
      31             :    USE input_section_types,             ONLY: section_add_keyword,&
      32             :                                               section_add_subsection,&
      33             :                                               section_create,&
      34             :                                               section_release,&
      35             :                                               section_type
      36             :    USE input_val_types,                 ONLY: char_t,&
      37             :                                               integer_t,&
      38             :                                               lchar_t,&
      39             :                                               logical_t,&
      40             :                                               real_t
      41             :    USE kinds,                           ONLY: dp
      42             :    USE string_utilities,                ONLY: s2a
      43             : #include "./base/base_uses.f90"
      44             : 
      45             :    IMPLICIT NONE
      46             :    PRIVATE
      47             : 
      48             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_as'
      49             : 
      50             :    PUBLIC :: create_active_space_section
      51             : 
      52             : CONTAINS
      53             : 
      54             : ! **************************************************************************************************
      55             : !> \brief      Create CP2K input section for the calculation of an active space Hamiltonian
      56             : !> \param section ...
      57             : !> \par History:
      58             : !>      - Creation 06.04.2016
      59             : !> \author     JHU
      60             : ! **************************************************************************************************
      61        9190 :    SUBROUTINE create_active_space_section(section)
      62             : 
      63             :       TYPE(section_type), POINTER                        :: section
      64             : 
      65             :       TYPE(keyword_type), POINTER                        :: keyword
      66             :       TYPE(section_type), POINTER                        :: print_key, subsection
      67             : 
      68        9190 :       CPASSERT(.NOT. ASSOCIATED(section))
      69             : 
      70             :       CALL section_create(section, __LOCATION__, name="ACTIVE_SPACE", &
      71             :                           description="Define parameters and method to calculate an electronic active space", &
      72        9190 :                           n_keywords=1, n_subsections=0, repeats=.FALSE.)
      73             : 
      74        9190 :       NULLIFY (keyword, subsection, print_key)
      75             : 
      76             :       CALL keyword_create(keyword, __LOCATION__, &
      77             :                           name="_SECTION_PARAMETERS_", &
      78             :                           description="Controls the activation of the ACTIVE_SPACE section", &
      79             :                           usage="&ACTIVE_SPACE ON", &
      80             :                           default_l_val=.FALSE., &
      81        9190 :                           lone_keyword_l_val=.TRUE.)
      82        9190 :       CALL section_add_keyword(section, keyword)
      83        9190 :       CALL keyword_release(keyword)
      84             : 
      85             :       CALL keyword_create(keyword, __LOCATION__, name="MODEL", &
      86             :                           description="Model used to calculate active space interaction Hamiltonian.", &
      87             :                           usage="MODEL HARTREE-FOCK", &
      88             :                           default_i_val=hf_model, &
      89             :                           enum_c_vals=s2a("HARTREE-FOCK", "RSDFT", "DMFT"), &
      90             :                           enum_i_vals=(/hf_model, rsdft_model, dmft_model/), &
      91             :                           enum_desc=s2a("Hartree-Fock model for interaction Hamiltonian", &
      92             :                                         "Range-separated DFT model for interaction Hamiltonian", &
      93        9190 :                                         "DMFT model Hamiltonian"))
      94        9190 :       CALL section_add_keyword(section, keyword)
      95        9190 :       CALL keyword_release(keyword)
      96             : 
      97             :       CALL keyword_create(keyword, __LOCATION__, name="ACTIVE_ELECTRONS", &
      98             :                           description="The number of active electrons in the CAS space", &
      99        9190 :                           usage="ACTIVE_ELECTRONS 4", n_var=1, default_i_val=-1, type_of_var=integer_t)
     100        9190 :       CALL section_add_keyword(section, keyword)
     101        9190 :       CALL keyword_release(keyword)
     102             : 
     103             :       CALL keyword_create(keyword, __LOCATION__, name="ACTIVE_ORBITALS", &
     104             :                           description="The number of active orbitals defining the CAS space.", &
     105        9190 :                           usage="ACTIVE_ORBITALS 2", n_var=1, default_i_val=-1, type_of_var=integer_t)
     106        9190 :       CALL section_add_keyword(section, keyword)
     107        9190 :       CALL keyword_release(keyword)
     108             : 
     109             :       CALL keyword_create(keyword, __LOCATION__, name="ACTIVE_ORBITAL_INDICES", &
     110             :                           description="The indices of the active orbitals. Requires ORBITAL_SELECTION MANUAL!", &
     111             :                           usage="ACTIVE_ORBITAL_INDICES 2 3 {...}", n_var=-1, default_i_vals=(/-1/), &
     112        9190 :                           type_of_var=integer_t)
     113        9190 :       CALL section_add_keyword(section, keyword)
     114        9190 :       CALL keyword_release(keyword)
     115             : 
     116             :       CALL keyword_create(keyword, __LOCATION__, name="ISOLATED_SYSTEM", &
     117             :                           description="System is treated without any periodic boundary conditions.", &
     118        9190 :                           default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
     119        9190 :       CALL section_add_keyword(section, keyword)
     120        9190 :       CALL keyword_release(keyword)
     121             : 
     122             :       CALL cp_print_key_section_create(print_key, __LOCATION__, "FCIDUMP", &
     123             :                                        description="Controls the writing of a file in FCIDUMP format.", &
     124        9190 :                                        print_level=high_print_level, filename="")
     125        9190 :       CALL section_add_subsection(section, print_key)
     126        9190 :       CALL section_release(print_key)
     127             : 
     128             :       CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_SELECTION", &
     129             :                           description="Method used to select active space orbitals.", &
     130             :                           usage="ORBITAL_SELECTION CANONICAL", &
     131             :                           default_i_val=casci_canonical, &
     132             :                           enum_c_vals=s2a("CANONICAL", "WANNIER_PROJECTION", "MAO", "MANUAL"), &
     133             :                           enum_i_vals=(/casci_canonical, wannier_projection, mao_projection, manual_selection/), &
     134             :                           enum_desc=s2a("Select orbitals using energy ordering of canoncial orbitals", &
     135             :                                         "Select orbitals from projected Wannier functions", &
     136             :                                         "Select orbitals from modified atomic orbitals", &
     137        9190 :                                         "Select orbitals manually via ACTIVE_ORBITAL_INDICES"))
     138             : 
     139        9190 :       CALL section_add_keyword(section, keyword)
     140        9190 :       CALL keyword_release(keyword)
     141             : 
     142             :       CALL keyword_create(keyword, __LOCATION__, name="SUBSPACE_ATOM", &
     143             :                           description="Number of atom that defines the subspace to be projected on.", &
     144             :                           usage="SUBSPACE_ATOM x", default_i_val=-1, &
     145        9190 :                           type_of_var=integer_t)
     146        9190 :       CALL section_add_keyword(section, keyword)
     147        9190 :       CALL keyword_release(keyword)
     148             : 
     149             :       CALL keyword_create(keyword, __LOCATION__, name="SUBSPACE_SHELL", &
     150             :                           description="Shell definition for subsapce.", &
     151             :                           usage="SUBSPACE_SHELL 3d4s", default_c_val="X", &
     152        9190 :                           type_of_var=char_t)
     153        9190 :       CALL section_add_keyword(section, keyword)
     154        9190 :       CALL keyword_release(keyword)
     155             : 
     156             :       CALL keyword_create(keyword, __LOCATION__, name="SCF_EMBEDDING", &
     157             :                           description="Whether to turn on the self-consistent embedding scheme", &
     158        9190 :                           default_l_val=.FALSE., lone_keyword_l_val=.FALSE.)
     159        9190 :       CALL section_add_keyword(section, keyword)
     160        9190 :       CALL keyword_release(keyword)
     161             : 
     162             :       CALL keyword_create(keyword, __LOCATION__, name="QCSCHEMA", &
     163             :                           description="Name of the QCSchema file, may include a path", &
     164             :                           usage="QCSCHEMA <FILENAME>", &
     165             :                           type_of_var=lchar_t, repeats=.FALSE., &
     166        9190 :                           default_lc_val="")
     167        9190 :       CALL section_add_keyword(section, keyword)
     168        9190 :       CALL keyword_release(keyword)
     169             : 
     170             :       CALL keyword_create(keyword, __LOCATION__, name="AS_SOLVER", &
     171             :                           description="The external active space solver for the embedding approach", &
     172             :                           usage="AS_SOLVER QISKIT", &
     173             :                           default_i_val=no_solver, &
     174             :                           enum_c_vals=s2a("NONE", "QISKIT"), &
     175             :                           enum_i_vals=(/no_solver, qiskit_solver/), &
     176             :                           enum_desc=s2a("NO solver, used to produce FCIDUMP/QCSchema files", &
     177        9190 :                                         "QISKIT active space solver"))
     178        9190 :       CALL section_add_keyword(section, keyword)
     179        9190 :       CALL keyword_release(keyword)
     180             : 
     181             :       CALL keyword_create(keyword, __LOCATION__, name="EPS_ITER", &
     182             :                           description="Energy convergence threshold of the DFT embedding scheme.", &
     183             :                           usage="EPS_ITER 1.0E-6 ", type_of_var=real_t, &
     184        9190 :                           default_r_val=1.0E-6_dp)
     185        9190 :       CALL section_add_keyword(section, keyword)
     186        9190 :       CALL keyword_release(keyword)
     187             : 
     188             :       CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
     189             :                           description="Max number of iterations for the DFT embedding scheme.", &
     190             :                           usage="MAX_ITER 50", type_of_var=integer_t, &
     191        9190 :                           default_i_val=50)
     192        9190 :       CALL section_add_keyword(section, keyword)
     193        9190 :       CALL keyword_release(keyword)
     194             : 
     195        9190 :       CALL create_print_orb_section(subsection)
     196        9190 :       CALL section_add_subsection(section, subsection)
     197        9190 :       CALL section_release(subsection)
     198             : 
     199        9190 :       CALL create_eri_section(subsection)
     200        9190 :       CALL section_add_subsection(section, subsection)
     201        9190 :       CALL section_release(subsection)
     202             : 
     203        9190 :       CALL create_eri_gpw(subsection)
     204        9190 :       CALL section_add_subsection(section, subsection)
     205        9190 :       CALL section_release(subsection)
     206             : 
     207        9190 :       CALL create_localize_section(subsection)
     208        9190 :       CALL section_add_subsection(section, subsection)
     209        9190 :       CALL section_release(subsection)
     210             : 
     211        9190 :       CALL create_socket_section(subsection)
     212        9190 :       CALL section_add_subsection(section, subsection)
     213        9190 :       CALL section_release(subsection)
     214             : 
     215        9190 :    END SUBROUTINE create_active_space_section
     216             : 
     217             : ! **************************************************************************************************
     218             : !> \brief ...
     219             : !> \param section ...
     220             : ! **************************************************************************************************
     221        9190 :    SUBROUTINE create_socket_section(section)
     222             :       TYPE(section_type), POINTER                        :: section
     223             : 
     224             :       TYPE(keyword_type), POINTER                        :: keyword
     225             : 
     226        9190 :       CPASSERT(.NOT. ASSOCIATED(section))
     227             :       CALL section_create(section, __LOCATION__, name="SOCKET", &
     228             :                           description="Parameters to set up the socket communicating to the external active space solver.", &
     229        9190 :                           n_keywords=3, n_subsections=0, repeats=.FALSE.)
     230             : 
     231        9190 :       NULLIFY (keyword)
     232             :       CALL keyword_create(keyword, __LOCATION__, name="INET", &
     233             :                           description="Use an INET socket rather than a UNIX socket.", &
     234             :                           usage="INET <LOGICAL>", &
     235        9190 :                           default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
     236        9190 :       CALL section_add_keyword(section, keyword)
     237        9190 :       CALL keyword_release(keyword)
     238             : 
     239             :       CALL keyword_create(keyword, __LOCATION__, name="PORT", &
     240             :                           description="Port number for the socket client.", &
     241             :                           usage="port <INTEGER>", &
     242        9190 :                           default_i_val=12345)
     243        9190 :       CALL section_add_keyword(section, keyword)
     244        9190 :       CALL keyword_release(keyword)
     245             : 
     246             :       CALL keyword_create(keyword, __LOCATION__, name="HOST", &
     247             :                           description="Host name for the socket client.", &
     248             :                           usage="host <HOSTNAME>", &
     249        9190 :                           default_c_val="embedding_socket")
     250        9190 :       CALL section_add_keyword(section, keyword)
     251        9190 :       CALL keyword_release(keyword)
     252             : 
     253        9190 :    END SUBROUTINE create_socket_section
     254             : 
     255             : ! **************************************************************************************************
     256             : !> \brief ...
     257             : !> \param section ...
     258             : ! **************************************************************************************************
     259        9190 :    SUBROUTINE create_print_orb_section(section)
     260             :       TYPE(section_type), POINTER                        :: section
     261             : 
     262             :       TYPE(keyword_type), POINTER                        :: keyword
     263             : 
     264        9190 :       CPASSERT(.NOT. ASSOCIATED(section))
     265             :       CALL section_create(section, __LOCATION__, name="PRINT_ORBITAL_CUBES", &
     266             :                           description="Controls printing of active orbital cube files.", &
     267        9190 :                           n_keywords=5, n_subsections=0, repeats=.FALSE.)
     268             : 
     269        9190 :       NULLIFY (keyword)
     270             :       CALL keyword_create(keyword, __LOCATION__, name="FILENAME", &
     271             :                           description="Body of Filename for the cube files.", &
     272             :                           usage="FILENAME {name}", default_c_val="ActiveOrbital", &
     273        9190 :                           type_of_var=char_t)
     274        9190 :       CALL section_add_keyword(section, keyword)
     275        9190 :       CALL keyword_release(keyword)
     276             : 
     277             :       CALL keyword_create(keyword, __LOCATION__, name="ALIST", &
     278             :                           description="List of alpha orbitals to be printed. -1 defaults to all values", &
     279             :                           usage="ALIST {1 2 3 ...}", n_var=-1, default_i_vals=(/-1/), &
     280        9190 :                           lone_keyword_i_val=-1, type_of_var=integer_t)
     281        9190 :       CALL section_add_keyword(section, keyword)
     282        9190 :       CALL keyword_release(keyword)
     283             : 
     284             :       CALL keyword_create(keyword, __LOCATION__, name="BLIST", &
     285             :                           description="List of beta orbitals to be printed. -1 defaults to all values", &
     286             :                           usage="ALIST {1 2 3 ...}", n_var=-1, default_i_vals=(/-1/), &
     287        9190 :                           lone_keyword_i_val=-1, type_of_var=integer_t)
     288        9190 :       CALL section_add_keyword(section, keyword)
     289        9190 :       CALL keyword_release(keyword)
     290             : 
     291             :       CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
     292             :                           description="The stride (X,Y,Z) used to write the cube file"// &
     293             :                           " (larger values result in smaller cube files)."// &
     294             :                           " You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components", &
     295             :                           usage="STRIDE {2 2 2}", n_var=-1, default_i_vals=(/2, 2, 2/), &
     296        9190 :                           type_of_var=integer_t)
     297        9190 :       CALL section_add_keyword(section, keyword)
     298        9190 :       CALL keyword_release(keyword)
     299             : 
     300             :       CALL keyword_create(keyword, __LOCATION__, name="STOP_AFTER_CUBES", &
     301             :                           description="Whether to stop the computation after printing the cubes.", &
     302        9190 :                           default_l_val=.FALSE., lone_keyword_l_val=.FALSE.)
     303        9190 :       CALL section_add_keyword(section, keyword)
     304        9190 :       CALL keyword_release(keyword)
     305             : 
     306        9190 :    END SUBROUTINE create_print_orb_section
     307             : 
     308             : ! **************************************************************************************************
     309             : !> \brief ...
     310             : !> \param section ...
     311             : ! **************************************************************************************************
     312        9190 :    SUBROUTINE create_eri_section(section)
     313             :       TYPE(section_type), POINTER                        :: section
     314             : 
     315             :       TYPE(keyword_type), POINTER                        :: keyword
     316             : 
     317        9190 :       CPASSERT(.NOT. ASSOCIATED(section))
     318             :       CALL section_create(section, __LOCATION__, name="ERI", &
     319             :                           description="Parameters for the electron repulsion integrals.", &
     320        9190 :                           n_keywords=5, n_subsections=0, repeats=.FALSE.)
     321             : 
     322        9190 :       NULLIFY (keyword)
     323             :       CALL keyword_create(keyword, __LOCATION__, name="METHOD", &
     324             :                           description="Method used in ERI calculation.", &
     325             :                           usage="METHOD FULL_GPW", &
     326             :                           enum_c_vals=s2a("FULL_GPW", "GPW_HALF_TRANSFORM"), &
     327             :                           enum_i_vals=(/eri_method_full_gpw, eri_method_gpw_ht/), &
     328             :                           enum_desc=s2a("Use the GPW approach with MOs", &
     329             :                                         "Use the GPW approach for half-transformed MO ERIs"), &
     330        9190 :                           default_i_val=eri_method_full_gpw)
     331        9190 :       CALL section_add_keyword(section, keyword)
     332        9190 :       CALL keyword_release(keyword)
     333             : 
     334             :       CALL keyword_create(keyword, __LOCATION__, name="OPERATOR", &
     335             :                           description="Operator used in ERI calculation.", &
     336             :                           usage="OPERATOR <1/R>", &
     337             :                           enum_c_vals=s2a("<1/R>", "<EXP(-A*R)/R>", "<ERF(A*R)/R>", &
     338             :                                           "<ERFC(A*R)/R>", "<EXP(-A*R2)/R>", "<H(A-R)/R>"), &
     339             :                           enum_i_vals=(/eri_operator_coulomb, eri_operator_yukawa, &
     340             :                                         eri_operator_erf, eri_operator_erfc, eri_operator_gaussian, eri_operator_trunc/), &
     341             :                           enum_desc=s2a("Coulomb operator", &
     342             :                                         "Yukawa potential operator", &
     343             :                                         "Error function potential operator", &
     344             :                                         "Complementary error function potential operator", &
     345             :                                         "Gaussian potential operator", &
     346             :                                         "Truncated Coulomb potential"), &
     347        9190 :                           default_i_val=eri_operator_coulomb)
     348        9190 :       CALL section_add_keyword(section, keyword)
     349        9190 :       CALL keyword_release(keyword)
     350             : 
     351             :       CALL keyword_create(keyword, __LOCATION__, name="OPERATOR_PARAMETER", &
     352             :                           description="Range parameter for ERI operator.", &
     353             :                           usage="OPERATOR_PARAMETER 4.0", type_of_var=real_t, &
     354        9190 :                           default_r_val=0.5_dp)
     355        9190 :       CALL section_add_keyword(section, keyword)
     356        9190 :       CALL keyword_release(keyword)
     357             : 
     358             :       CALL keyword_create(keyword, __LOCATION__, name="PERIODICITY", &
     359             :                           description="Periodicity used for operators in ERI calclulation.", &
     360             :                           usage="PERIODICITY {1 1 1}", n_var=-1, default_i_vals=(/1, 1, 1/), &
     361        9190 :                           type_of_var=integer_t)
     362        9190 :       CALL section_add_keyword(section, keyword)
     363        9190 :       CALL keyword_release(keyword)
     364             : 
     365             :       CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
     366             :                           description="Radius of operator interactions in non-periodic cases.", &
     367             :                           usage="CUTOFF_RADIUS 20", type_of_var=real_t, &
     368        9190 :                           default_r_val=-1.0_dp)
     369        9190 :       CALL section_add_keyword(section, keyword)
     370        9190 :       CALL keyword_release(keyword)
     371             : 
     372             :       CALL keyword_create( &
     373             :          keyword, __LOCATION__, name="EPS_INTEGRAL", &
     374             :          description="Accuracy of ERIs that will be stored.", &
     375             :          usage="EPS_INTEGRAL 1.0E-10 ", type_of_var=real_t, &
     376        9190 :          default_r_val=1.0E-12_dp)
     377        9190 :       CALL section_add_keyword(section, keyword)
     378        9190 :       CALL keyword_release(keyword)
     379             : 
     380        9190 :    END SUBROUTINE create_eri_section
     381             : 
     382             : ! **************************************************************************************************
     383             : !> \brief ...
     384             : !> \param section ...
     385             : ! **************************************************************************************************
     386        9190 :    SUBROUTINE create_eri_gpw(section)
     387             :       TYPE(section_type), POINTER                        :: section
     388             : 
     389             :       TYPE(keyword_type), POINTER                        :: keyword
     390             : 
     391        9190 :       CPASSERT(.NOT. ASSOCIATED(section))
     392             :       CALL section_create(section, __LOCATION__, name="ERI_GPW", &
     393             :                           description="Parameters for the GPW approach to electron repulsion integrals.", &
     394        9190 :                           n_keywords=5, n_subsections=0, repeats=.FALSE.)
     395             : 
     396        9190 :       NULLIFY (keyword)
     397             :       CALL keyword_create(keyword, __LOCATION__, name="EPS_GRID", &
     398             :                           description="Determines a threshold for the GPW based integration", &
     399             :                           usage="EPS_GRID 1.0E-9 ", type_of_var=real_t, &
     400        9190 :                           default_r_val=1.0E-8_dp)
     401        9190 :       CALL section_add_keyword(section, keyword)
     402        9190 :       CALL keyword_release(keyword)
     403             : 
     404             :       CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
     405             :                           description="Determines a threshold for the sparse matrix multiplications if METHOD "// &
     406             :                           "GPW_HALF_TRANSFORM is used", &
     407             :                           usage="EPS_FILTER 1.0E-9 ", type_of_var=real_t, &
     408        9190 :                           default_r_val=1.0E-9_dp)
     409        9190 :       CALL section_add_keyword(section, keyword)
     410        9190 :       CALL keyword_release(keyword)
     411             : 
     412             :       CALL keyword_create(keyword, __LOCATION__, name="CUTOFF", &
     413             :                           description="The cutoff of the finest grid level in the GPW integration.", &
     414             :                           usage="CUTOFF 300", type_of_var=real_t, &
     415        9190 :                           default_r_val=300.0_dp)
     416        9190 :       CALL section_add_keyword(section, keyword)
     417        9190 :       CALL keyword_release(keyword)
     418             : 
     419             :       CALL keyword_create(keyword, __LOCATION__, name="REL_CUTOFF", &
     420             :                           variants=(/"RELATIVE_CUTOFF"/), &
     421             :                           description="Determines the grid at which a Gaussian is mapped.", &
     422             :                           usage="REL_CUTOFF 50", type_of_var=real_t, &
     423       18380 :                           default_r_val=50.0_dp)
     424        9190 :       CALL section_add_keyword(section, keyword)
     425        9190 :       CALL keyword_release(keyword)
     426             : 
     427             :       CALL keyword_create(keyword, __LOCATION__, name="STORE_WFN", &
     428             :                           variants=(/"STORE_WAVEFUNCTION"/), &
     429             :                           description="Store wavefunction in real space representation for integration.", &
     430             :                           usage="STORE_WFN  T", type_of_var=logical_t, &
     431       18380 :                           default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
     432        9190 :       CALL section_add_keyword(section, keyword)
     433        9190 :       CALL keyword_release(keyword)
     434             : 
     435             :       CALL keyword_create(keyword, __LOCATION__, name="GROUP_SIZE", &
     436             :                           description="Sets the size of a subgroup for ERI calculation, "// &
     437             :                           "each of which with a full set of work grids, arrays or orbitals "// &
     438             :                           "depending on the method of grids (work grids, arrays, orbitals). "// &
     439             :                           "Small numbers reduce communication but increase the memory demands. "// &
     440             :                           "A negative number indicates all processes (default).", &
     441             :                           usage="GROUP_SIZE 2", type_of_var=integer_t, &
     442        9190 :                           default_i_val=-1)
     443        9190 :       CALL section_add_keyword(section, keyword)
     444        9190 :       CALL keyword_release(keyword)
     445             : 
     446             :       CALL keyword_create(keyword, __LOCATION__, name="PRINT_LEVEL", &
     447             :                           variants=(/"IOLEVEL"/), &
     448             :                           description="How much output is written by the individual groups.", &
     449             :                           usage="PRINT_LEVEL HIGH", &
     450             :                           default_i_val=silent_print_level, enum_c_vals= &
     451             :                           s2a("SILENT", "LOW", "MEDIUM", "HIGH", "DEBUG"), &
     452             :                           enum_desc=s2a("Almost no output", &
     453             :                                         "Little output", "Quite some output", "Lots of output", &
     454             :                                         "Everything is written out, useful for debugging purposes only"), &
     455             :                           enum_i_vals=(/silent_print_level, low_print_level, medium_print_level, &
     456       18380 :                                         high_print_level, debug_print_level/))
     457        9190 :       CALL section_add_keyword(section, keyword)
     458        9190 :       CALL keyword_release(keyword)
     459             : 
     460        9190 :    END SUBROUTINE create_eri_gpw
     461             : 
     462             : END MODULE input_cp2k_as