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 Types used by the PAO machinery
      10             : !> \author Ole Schuett
      11             : ! **************************************************************************************************
      12             : MODULE pao_types
      13             :    USE dbcsr_api,                       ONLY: dbcsr_distribution_release,&
      14             :                                               dbcsr_distribution_type,&
      15             :                                               dbcsr_release,&
      16             :                                               dbcsr_type
      17             :    USE kinds,                           ONLY: default_path_length,&
      18             :                                               default_string_length,&
      19             :                                               dp
      20             :    USE linesearch,                      ONLY: linesearch_type
      21             : #include "./base/base_uses.f90"
      22             : 
      23             :    IMPLICIT NONE
      24             : 
      25             :    PRIVATE
      26             : 
      27             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'pao_types'
      28             : 
      29             :    PUBLIC :: pao_env_type, training_matrix_type, pao_finalize
      30             : 
      31             :    TYPE filename_type
      32             :       CHARACTER(LEN=default_path_length) :: fn = ""
      33             :    END TYPE filename_type
      34             : 
      35             : ! **************************************************************************************************
      36             : !> \brief PAO machine learning data for one atomic kind
      37             : !> \var kindname                  name of atomic kind
      38             : !> \var inputs                    training points
      39             : !> \var outputs                   training points
      40             : !> \var prior                     constant prior which is added to prediction
      41             : !> \var NN                        trained neural network
      42             : !> \var GP                        trained gaussian process
      43             : ! **************************************************************************************************
      44             :    TYPE training_matrix_type
      45             :       CHARACTER(LEN=default_string_length)      :: kindname = ""
      46             :       REAL(dp), DIMENSION(:, :), ALLOCATABLE    :: inputs
      47             :       REAL(dp), DIMENSION(:, :), ALLOCATABLE    :: outputs
      48             :       REAL(dp), DIMENSION(:), ALLOCATABLE       :: prior
      49             :       REAL(dp), DIMENSION(:, :, :), ALLOCATABLE :: NN ! Neural Network
      50             :       REAL(dp), DIMENSION(:, :), ALLOCATABLE    :: GP ! Gaussian Process
      51             :    END TYPE training_matrix_type
      52             : 
      53             : ! **************************************************************************************************
      54             : !> \brief The PAO environment type
      55             : !> \var eps_pao                   parsed input parameter
      56             : !> \var cg_reset_limit            parsed input parameter
      57             : !> \var mixing                    parsed input parameter
      58             : !> \var regularization            parsed input parameter
      59             : !> \var penalty_dist              parsed input parameter
      60             : !> \var penalty_strength          parsed input parameter
      61             : !> \var check_unitary_tol         parsed input parameter
      62             : !> \var check_grad_tol            parsed input parameter
      63             : !> \var num_grad_eps              parsed input parameter
      64             : !> \var eps_pgf                   parsed input parameter
      65             : !> \var linpot_precon_delta       parsed input parameter
      66             : !> \var linpot_init_delta         parsed input parameter
      67             : !> \var linpot_regu_delta         parsed input parameter
      68             : !> \var linpot_regu_strength      parsed input parameter
      69             : !> \var num_grad_order            parsed input parameter
      70             : !> \var max_pao                   parsed input parameter
      71             : !> \var max_cycles                parsed input parameter
      72             : !> \var write_cycles              parsed input parameter
      73             : !> \var parameterization          parsed input parameter
      74             : !> \var optimizer                 parsed input parameter
      75             : !> \var cg_init_steps             parsed input parameter
      76             : !> \var preopt_dm_file            parsed input parameter
      77             : !> \var restart_file              parsed input parameter
      78             : !> \var ml_training_set           parsed input parameter
      79             : !> \var ml_method                 parsed input parameter
      80             : !> \var ml_prior                  parsed input parameter
      81             : !> \var ml_descriptor             parsed input parameter
      82             : !> \var ml_tolerance              parsed input parameter
      83             : !> \var gp_noise_var              parsed input parameter
      84             : !> \var gp_scale                  parsed input parameter
      85             : !> \var precondition              parsed input parameter
      86             : !> \var iw                        output unit for pao in general
      87             : !> \var iw_atoms                  output unit for one line summary for each atom
      88             : !> \var iw_gap                    output unit for gap of the fock matrix
      89             : !> \var iw_fockev                 output unit for eigenvalues of the fock matrix
      90             : !> \var iw_opt                    output unit for pao optimizer
      91             : !> \var iw_mlvar                  output unit for variances of machine learning predictions
      92             : !> \var iw_mldata                 output unit for dumping training data used for machine learning
      93             : !> \var istep                     counts pao iterations, ie. number of pao energy evaluations
      94             : !> \var energy_prev               energy of previous pao step
      95             : !> \var step_start_time           timestamp of when current pao step started
      96             : !> \var norm_G                    frobenius-norm of matrix_G or matrix_G_preconed
      97             : !> \var linesearch                holds linesearch state
      98             : !> \var matrix_X_ready            set when matrix_X is initialized
      99             : !> \var matrix_P_ready            set when density matrix is initialized
     100             : !> \var constants_ready           set when stuff, which does not depend of atomic positions is ready
     101             : !> \var need_initial_scf          set when the initial density matrix is not self-consistend
     102             : !> \var matrix_X                  parameters of pao basis, which eventually determine matrix_U. Uses diag_distribution.
     103             : !> \var matrix_U0                 constant pre-rotation which serves as initial guess for exp-parametrization. Uses diag_distribution.
     104             : !> \var matrix_H0                 Diagonal blocks of core hamiltonian, uses diag_distribution
     105             : !> \var matrix_Y                  selector matrix which translates between primary and pao basis.
     106             : !>                                basically a block diagonal "rectangular identity matrix". Uses s_matrix-distribution.
     107             : !> \var matrix_N                  diagonal matrix filled with 1/sqrt(S) from primary overlap matrix. Uses s_matrix-distribution.
     108             : !> \var matrix_N_diag             copy of matrix_N using diag_distribution
     109             : !> \var matrix_N_inv              diagonal matrix filled with sqrt(S) from primary overlap matrix. Uses s_matrix-distribution.
     110             : !> \var matrix_N_inv_diag         copy of matrix_N_inv using diag_distribution
     111             : !> \var matrix_X_orig             copy made of matrix_X at beginning of optimization cylce, used for mixing. Uses diag_distribution.
     112             : !> \var matrix_G                  derivative of pao-energy wrt to matrix_X, ie. the pao-gradient. Uses diag_distribution.
     113             : !> \var matrix_G_prev             copy of gradient from previous step, used for conjugate gradient method. Uses diag_distribution.
     114             : !> \var matrix_D                  Current line-search direction,  used for conjugate gradient method. Uses diag_distribution.
     115             : !> \var matrix_D_preconed         Current line-search direction with preconditioner applied.
     116             : !>                                This copy is keept, because application of inverse preconditioner
     117             : !>                                introduces too much numeric noise. Uses diag_distribution.
     118             : !> \var matrix_V_terms            Potential terms, used by linpot and gth parametrization, Uses diag_distribution.
     119             : !> \var matrix_BFGS               Approximate inverse hessian, used by BFGS optimizer, Uses diag_distribution.
     120             : !> \var matrix_precon             preconditioner, uses diag_distribution.
     121             : !> \var matrix_precon_inv         inverse of matrix_precon, uses diag_distribution.
     122             : !> \var matrix_R                  Rgularization, uses diag_distribution
     123             : !> \var ml_training_matrices      holds training data and trained machine learning model
     124             : !> \var diag_distribution         DBCSR distribution to spreads diagonal blocks evenly across ranks
     125             : ! **************************************************************************************************
     126             :    TYPE pao_env_type
     127             :       ! input values
     128             :       REAL(KIND=dp)                    :: eps_pao = 0.0_dp
     129             :       REAL(KIND=dp)                    :: cg_reset_limit = 0.1_dp
     130             :       REAL(KIND=dp)                    :: mixing = 0.0_dp
     131             :       REAL(KIND=dp)                    :: regularization = 0.0_dp
     132             :       REAL(KIND=dp)                    :: penalty_dist = 0.0_dp
     133             :       REAL(KIND=dp)                    :: penalty_strength = 0.0_dp
     134             :       REAL(KIND=dp)                    :: check_unitary_tol = 0.0_dp
     135             :       REAL(KIND=dp)                    :: check_grad_tol = 0.0_dp
     136             :       REAL(KIND=dp)                    :: num_grad_eps = 0.0_dp
     137             :       REAL(KIND=dp)                    :: eps_pgf = 0.0_dp
     138             :       REAL(KIND=dp)                    :: linpot_precon_delta = 0.0_dp
     139             :       REAL(KIND=dp)                    :: linpot_init_delta = 0.0_dp
     140             :       REAL(KIND=dp)                    :: linpot_regu_delta = 0.0_dp
     141             :       REAL(KIND=dp)                    :: linpot_regu_strength = 0.0_dp
     142             :       INTEGER                          :: num_grad_order = -1
     143             :       INTEGER                          :: max_pao = -1
     144             :       INTEGER                          :: max_cycles = -1
     145             :       INTEGER                          :: write_cycles = -1
     146             :       INTEGER                          :: parameterization = -1
     147             :       INTEGER                          :: optimizer = -1
     148             :       INTEGER                          :: cg_init_steps = -1
     149             :       LOGICAL                          :: precondition = .FALSE.
     150             :       CHARACTER(LEN=default_path_length) :: preopt_dm_file = ""
     151             :       CHARACTER(LEN=default_path_length) :: restart_file = ""
     152             :       TYPE(filename_type), DIMENSION(:), ALLOCATABLE :: ml_training_set
     153             : 
     154             :       INTEGER                          :: ml_method = -1
     155             :       INTEGER                          :: ml_prior = -1
     156             :       INTEGER                          :: ml_descriptor = -1
     157             :       REAL(KIND=dp)                    :: ml_tolerance = 0.0_dp
     158             :       REAL(KIND=dp)                    :: gp_noise_var = 0.0_dp
     159             :       REAL(KIND=dp)                    :: gp_scale = 0.0_dp
     160             : 
     161             :       ! output units
     162             :       INTEGER                          :: iw = -1
     163             :       INTEGER                          :: iw_atoms = -1
     164             :       INTEGER                          :: iw_gap = -1
     165             :       INTEGER                          :: iw_fockev = -1
     166             :       INTEGER                          :: iw_opt = -1
     167             :       INTEGER                          :: iw_mlvar = -1
     168             :       INTEGER                          :: iw_mldata = -1
     169             : 
     170             :       ! state variable
     171             :       INTEGER                          :: istep = -1
     172             :       REAL(KIND=dp)                    :: energy_prev = 0.0_dp
     173             :       REAL(KIND=dp)                    :: step_start_time = 0.0_dp
     174             :       REAL(KIND=dp)                    :: norm_G = 0.0_dp
     175             :       TYPE(linesearch_type)            :: linesearch = linesearch_type()
     176             :       LOGICAL                          :: matrix_X_ready = .FALSE.
     177             :       LOGICAL                          :: matrix_P_ready = .FALSE.
     178             :       LOGICAL                          :: constants_ready = .FALSE.
     179             :       LOGICAL                          :: need_initial_scf = .FALSE.
     180             : 
     181             :       ! matrices
     182             :       TYPE(dbcsr_type)              :: matrix_X
     183             :       TYPE(dbcsr_type)              :: matrix_U0
     184             :       TYPE(dbcsr_type)              :: matrix_H0
     185             :       TYPE(dbcsr_type)              :: matrix_Y
     186             :       TYPE(dbcsr_type)              :: matrix_N
     187             :       TYPE(dbcsr_type)              :: matrix_N_diag
     188             :       TYPE(dbcsr_type)              :: matrix_N_inv
     189             :       TYPE(dbcsr_type)              :: matrix_N_inv_diag
     190             :       TYPE(dbcsr_type)              :: matrix_X_orig
     191             :       TYPE(dbcsr_type)              :: matrix_G
     192             :       TYPE(dbcsr_type)              :: matrix_G_prev
     193             :       TYPE(dbcsr_type)              :: matrix_D
     194             :       TYPE(dbcsr_type)              :: matrix_D_preconed
     195             :       TYPE(dbcsr_type)              :: matrix_V_terms
     196             :       TYPE(dbcsr_type)              :: matrix_BFGS
     197             :       TYPE(dbcsr_type)              :: matrix_precon
     198             :       TYPE(dbcsr_type)              :: matrix_precon_inv
     199             :       TYPE(dbcsr_type)              :: matrix_R
     200             : 
     201             :       TYPE(training_matrix_type), ALLOCATABLE, &
     202             :          DIMENSION(:)                  :: ml_training_matrices
     203             : 
     204             :       TYPE(dbcsr_distribution_type)     :: diag_distribution
     205             :    END TYPE
     206             : 
     207             : CONTAINS
     208             : 
     209             : ! **************************************************************************************************
     210             : !> \brief Finalize the PAO environment
     211             : !> \param pao ...
     212             : ! **************************************************************************************************
     213          94 :    SUBROUTINE pao_finalize(pao)
     214             :       TYPE(pao_env_type)                                 :: pao
     215             : 
     216             :       CHARACTER(len=*), PARAMETER                        :: routineN = 'pao_finalize'
     217             : 
     218             :       INTEGER                                            :: handle
     219             : 
     220          94 :       CALL timeset(routineN, handle)
     221             : 
     222          94 :       CALL dbcsr_release(pao%matrix_X)
     223          94 :       CALL dbcsr_release(pao%matrix_Y)
     224          94 :       CALL dbcsr_release(pao%matrix_N)
     225          94 :       CALL dbcsr_release(pao%matrix_N_diag)
     226          94 :       CALL dbcsr_release(pao%matrix_N_inv)
     227          94 :       CALL dbcsr_release(pao%matrix_N_inv_diag)
     228          94 :       CALL dbcsr_release(pao%matrix_H0)
     229             : 
     230          94 :       DEALLOCATE (pao%ml_training_set)
     231          94 :       IF (ALLOCATED(pao%ml_training_matrices)) &
     232          38 :          DEALLOCATE (pao%ml_training_matrices)
     233             : 
     234          94 :       CALL dbcsr_distribution_release(pao%diag_distribution)
     235             : 
     236             :       !TODO: should finish printkey
     237             : 
     238          94 :       CALL timestop(handle)
     239             : 
     240          94 :    END SUBROUTINE pao_finalize
     241             : 
     242           0 : END MODULE pao_types