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almo_scf_types.F
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almo_scf_types.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Types for all ALMO-based methods
!> \par History
!> 2011.05 created [Rustam Z Khaliullin]
!> 2018.09 smearing support [Ruben Staub]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
MODULE almo_scf_types
USE cp_blacs_env, ONLY: cp_blacs_env_type
USE cp_dbcsr_api, ONLY: dbcsr_release,&
dbcsr_type
USE domain_submatrix_types, ONLY: domain_map_type,&
domain_submatrix_type
USE input_constants, ONLY: &
cg_dai_yuan, cg_fletcher, cg_fletcher_reeves, cg_hager_zhang, cg_hestenes_stiefel, &
cg_liu_storey, cg_polak_ribiere, cg_zero, optimizer_diis, optimizer_pcg, optimizer_trustr, &
trustr_cauchy, trustr_dogleg, trustr_steihaug, xalmo_prec_domain, xalmo_prec_full, &
xalmo_prec_zero
USE kinds, ONLY: dp
USE message_passing, ONLY: mp_para_env_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'almo_scf_types'
INTEGER, PARAMETER, PUBLIC :: almo_mat_dim_aobasis = 1, &
almo_mat_dim_occ = 2, &
almo_mat_dim_virt = 3, &
almo_mat_dim_virt_full = 4, &
almo_mat_dim_domains = 5, &
almo_mat_dim_virt_disc = 6
REAL(KIND=dp), PARAMETER, PUBLIC :: almo_max_cutoff_multiplier = 2.2_dp
PUBLIC :: almo_scf_env_type, optimizer_options_type, &
print_optimizer_options, almo_scf_env_release, &
almo_scf_history_type
! methods that add penalty terms to the energy functional
TYPE penalty_type
REAL(KIND=dp) :: final_determinant = 0.0_dp, penalty_strength = 0.0_dp, &
determinant_tolerance = 0.0_dp, penalty_strength_dec_factor = 0.0_dp, &
compactification_filter_start = 0.0_dp
INTEGER :: operator_type = 0
LOGICAL :: virtual_nlmos = .FALSE.
END TYPE penalty_type
! almo-based electronic structure analysis
TYPE almo_analysis_type
! switch analysis on/off
LOGICAL :: do_analysis = .FALSE.
INTEGER :: frozen_mo_energy_term = 0
END TYPE almo_analysis_type
TYPE optimizer_options_type
REAL(KIND=dp) :: eps_error = 0.0_dp, &
eps_error_early = 0.0_dp, &
lin_search_eps_error = 0.0_dp, &
lin_search_step_size_guess = 0.0_dp, &
rho_do_not_update = 0.0_dp, &
model_grad_norm_ratio = 0.0_dp, &
initial_trust_radius = 0.0_dp, &
max_trust_radius = 0.0_dp, &
neglect_threshold = 0.0_dp
INTEGER :: optimizer_type = 0 ! diis, pcg, etc.
TYPE(penalty_type) :: opt_penalty = penalty_type()
INTEGER :: preconditioner = 0, & ! preconditioner type
conjugator = 0, & ! conjugator type
max_iter = 0, &
max_iter_early = 0, &
max_iter_outer_loop = 0, &
trustr_algorithm = 0, &
ndiis = 0 ! diis history length
LOGICAL :: early_stopping_on = .FALSE.
END TYPE optimizer_options_type
TYPE almo_scf_history_type
INTEGER :: istore = 0, nstore = 0
TYPE(dbcsr_type), DIMENSION(:, :), ALLOCATABLE :: matrix_p_up_down
!TYPE(dbcsr_type), DIMENSION(:, :), ALLOCATABLE :: matrix_x
TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_t
END TYPE
! the structure contains general info about the system
TYPE almo_scf_env_type
TYPE(mp_para_env_type), POINTER :: para_env => NULL()
TYPE(cp_blacs_env_type), POINTER :: blacs_env => NULL()
INTEGER :: nspins = 0, nelectrons_total = 0, naos = 0
INTEGER :: natoms = 0, nmolecules = 0
INTEGER, DIMENSION(2) :: nelectrons_spin = 0
! Definitions:
! I. Domain - a subset of basis functions (e.g. AOs),
! II. Group - a subset of electrons delocalized within a domain.
!
! The following variables specify the group-domain structure
! of the system. Several rules must be obeyed:
! 1. There should be no zero domains (i.e. domain contains at least one AO).
! 2. There should be no empty domains (i.e. all domains must be populated
! by at least one electron).
! 3. If two groups are localized within the same domain they are combined
! It follows that the number of domains is equal to the number of groups
!
! Number of domains
INTEGER :: ndomains = 0
! List of atoms, whose basis functions are included into the domain.
! It is assumed that:
! (a) basis functions are localized and atom-labeled,
! (b) basis functions are grouped into atomic sets (i.e. if a basis
! function on an atom is in domain A then all basis functions on
! this atom are in domain A)
!TYPE(domain_list_type), DIMENSION(:), ALLOCATABLE :: atom_list_of_domain
! List of basis functions included into the domain
!TYPE(domain_list_type), DIMENSION(:), ALLOCATABLE :: basis_list_of_domain
! Number of electrons of each spin for a given domain (second dim is spin).
! Note that some domains can be populated only with alpha or beta electrons.
INTEGER, DIMENSION(:, :), ALLOCATABLE :: nocc_of_domain
! Number of basis functions for a given domain
INTEGER, DIMENSION(:), ALLOCATABLE :: nbasis_of_domain
! Define number of virtuals for a given domain: nvirt = nbasis - nocc
INTEGER, DIMENSION(:, :), ALLOCATABLE :: nvirt_full_of_domain
! Define the dimension of truncated virtual subspace for a given domain:
INTEGER, DIMENSION(:, :), ALLOCATABLE :: nvirt_of_domain
! Define the dimension of discarded virtual subspace for a given domain:
INTEGER, DIMENSION(:, :), ALLOCATABLE :: nvirt_disc_of_domain
! Each domain has its own mu - "fermi" level
REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: mu_of_domain
INTEGER, DIMENSION(:), ALLOCATABLE :: first_atom_of_domain
INTEGER, DIMENSION(:), ALLOCATABLE :: last_atom_of_domain
! The following arrays are useful only with non-overlapping domains
! RZK-warning generalization is required
INTEGER, DIMENSION(:), ALLOCATABLE :: domain_index_of_ao
INTEGER, DIMENSION(:), ALLOCATABLE :: domain_index_of_atom
! Charge of domains
INTEGER, DIMENSION(:), ALLOCATABLE :: charge_of_domain
! Charge of domains
INTEGER, DIMENSION(:), ALLOCATABLE :: multiplicity_of_domain
! The matrix contains information about the delocalization of
! alpha and beta electrons.
! Rows denote basis function, columns denote electrons.
! Non-zero (j,i) entry means that electron j can delocalize over
! basis function i. 0.0 means no delocalization
TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: quench_t
TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: quench_t_blk
! Local array for a compact description of quench_t
TYPE(domain_map_type), DIMENSION(:), ALLOCATABLE :: domain_map
! Several special cases for the structure of the group-domain matrix:
! 1. The basis functions can be grouped into:
! a. molecular sets
! b. atomic sets
! 2. Electrons can be grouped into:
! a. molecular sets
! b. atomic sets
INTEGER :: domain_layout_mos = 0, domain_layout_aos = 0
! ALMO constraint type.
INTEGER :: constraint_type = 0
! Desciptors of molecules
!INTEGER, DIMENSION(:), ALLOCATABLE :: molecule_index_of_atom
!INTEGER, DIMENSION(:), ALLOCATABLE :: first_atom_of_molecule
!INTEGER, DIMENSION(:), ALLOCATABLE :: nbasis_of_molecule
!INTEGER, DIMENSION(:,:), ALLOCATABLE :: nocc_of_molecule
!INTEGER, DIMENSION(:,:), ALLOCATABLE :: nvirt_of_molecule
!REAL(KIND=dp),DIMENSION(:,:), ALLOCATABLE :: mu_of_molecule
! Descriptors of atoms
!INTEGER, DIMENSION(:), ALLOCATABLE :: nbasis_of_atom
!INTEGER, DIMENSION(:,:), ALLOCATABLE :: nocc_of_atom
!INTEGER, DIMENSION(:,:), ALLOCATABLE :: nvirt_of_atom
!REAL(KIND=dp),DIMENSION(:,:), ALLOCATABLE :: mu_of_atom
! All AO and MO matrices are distributed for parallel computations.
! The following flags specify what constitues a block for a parallel
! distribution. Both AOs and MOs can be divided into atomic or
! molecular blocks. Domain blocks should be equal or larger than
! the distribution blocks (otherwise retain_sparsity does not work).
! Possible values: almo_mat_distr_atomic, almo_mat_distr_molecular
INTEGER :: mat_distr_aos = 0, mat_distr_mos = 0
! Define mappping from a distribution block to a domain
INTEGER, DIMENSION(:), ALLOCATABLE :: domain_index_of_ao_block
INTEGER, DIMENSION(:), ALLOCATABLE :: domain_index_of_mo_block
LOGICAL :: need_previous_ks = .FALSE.
LOGICAL :: need_virtuals = .FALSE.
LOGICAL :: need_orbital_energies = .FALSE.
LOGICAL :: s_inv_done = .FALSE.
LOGICAL :: s_sqrt_done = .FALSE.
REAL(KIND=dp) :: almo_scf_energy = 0.0_dp
LOGICAL :: orthogonal_basis = .FALSE., fixed_mu = .FALSE.
LOGICAL :: return_orthogonalized_mos = .FALSE., construct_nlmos = .FALSE.
!! Smearing control
!! smear flag allow to retrieve eigenvalues in almo_scf with diag algorithm and create occupation-scaled ALMO orbitals
LOGICAL :: smear = .FALSE.
!! store relevant smearing parameters
REAL(KIND=dp) :: smear_e_temp = 0.0_dp !! electronic temperature, required for Fermi-Dirac
REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: kTS !! electronic entropy contribution of each spin system
!! mo_energies(imo, ispin) stores the eigenvalue corresponding to the orbital imo with spin ispin
REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: mo_energies
!! since S-ALMO creates partially occupied orbitals, there is a need to store the real number of electron-pairs
!! of each spin and for each fragment
REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: real_ne_of_domain
! Controls for the SCF procedure
REAL(KIND=dp) :: eps_filter = 0.0_dp
INTEGER :: xalmo_trial_wf = 0
INTEGER :: almo_scf_guess = 0
REAL(KIND=dp) :: eps_prev_guess = 0.0_dp
INTEGER :: order_lanczos = 0
REAL(KIND=dp) :: matrix_iter_eps_error_factor = 0.0_dp
REAL(KIND=dp) :: eps_lanczos = 0.0_dp
INTEGER :: max_iter_lanczos = 0
REAL(KIND=dp) :: mixing_fraction = 0.0_dp
REAL(KIND=dp) :: mu = 0.0_dp
! SCF procedure for the block-diagonal ALMOs
INTEGER :: almo_update_algorithm = 0
! SCF procedure for the quenched ALMOs (xALMOs)
INTEGER :: xalmo_update_algorithm = 0
! mo overlap inversion algorithm
INTEGER :: sigma_inv_algorithm = 0
! Determinant of the ALMO overlap matrix
REAL(KIND=dp) :: overlap_determinant = 0.0_dp
! ALMO SCF delocalization control
LOGICAL :: perturbative_delocalization = .FALSE.
INTEGER :: quencher_radius_type = 0
REAL(KIND=dp) :: quencher_r0_factor = 0.0_dp, &
quencher_r1_factor = 0.0_dp, &
!quencher_r0_shift,&
!quencher_r1_shift,&
quencher_s0 = 0.0_dp, &
quencher_s1 = 0.0_dp, &
envelope_amplitude = 0.0_dp
! guess options
! This prevents a bug in GCC 8/9
TYPE(almo_scf_history_type) :: almo_history = almo_scf_history_type(matrix_p_up_down=null(), matrix_t=null())
TYPE(almo_scf_history_type) :: xalmo_history = almo_scf_history_type(matrix_p_up_down=null(), matrix_t=null())
INTEGER :: almo_extrapolation_order = 0
INTEGER :: xalmo_extrapolation_order = 0
! forces
LOGICAL :: calc_forces = .FALSE.
!!!!!!!!!!!!!!!!!!!!!!!
!!!!!! MATRICES !!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!
! AO overlap NxN
TYPE(dbcsr_type), DIMENSION(1) :: matrix_s
TYPE(dbcsr_type), DIMENSION(1) :: matrix_s_inv
TYPE(dbcsr_type), DIMENSION(1) :: matrix_s_sqrt
TYPE(dbcsr_type), DIMENSION(1) :: matrix_s_sqrt_inv
! block-diagonal AO overlap NxN
TYPE(dbcsr_type), DIMENSION(1) :: matrix_s_blk
TYPE(dbcsr_type), DIMENSION(1) :: matrix_s_blk_inv
TYPE(dbcsr_type), DIMENSION(1) :: matrix_s_blk_sqrt
TYPE(dbcsr_type), DIMENSION(1) :: matrix_s_blk_sqrt_inv
! occupied ALMO coeff NxOCC (alpha,beta - if necessary)
TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_t_blk
! occupied MO coeff NxOCC (alpha,beta - if necessary)
TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_t
TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_t_tr
! MO overlap OCCxOCC and its inverse (alpha, beta - if necessary)
TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_sigma, &
matrix_sigma_inv, &
matrix_sigma_sqrt, &
matrix_sigma_sqrt_inv, &
matrix_sigma_blk, &
matrix_sigma_inv_0deloc
! error vector (alpha,beta - if necessary)
TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_err_blk
TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_err_xx
! MO overlap VIRTxVIRT and its derivatives
TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_sigma_vv, &
matrix_sigma_vv_blk, &
matrix_sigma_vv_sqrt, &
matrix_sigma_vv_sqrt_inv
! template of various VIRT x VIR matrices
TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_vv_full_blk, &
matrix_vv_disc_blk, &
matrix_vv_disc
! VIRT-OCC MO overlap
TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_vo, matrix_ov
TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_ov_full, &
matrix_ov_disc
TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_x
! VIRT_DISC x VIRT_RETAINED
TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_k_blk
TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_k_tr
! matrix_k_blk_ones is blocked with all elements equal to 1.0
TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_k_blk_ones
! virtual ALMO coeff NxV
TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_v_blk, &
matrix_v, &
matrix_v_full_blk, &
matrix_v_disc, &
matrix_v_disc_blk
! kohn-sham matrix (alpha,beta - if necessary)
TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_ks
! the diff between ks_blk and ks_0deloc is that blk is a blocked matrix
! 0deloc stores the matrix that correponds to zero-delocalization state
TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_ks_blk
TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_ks_0deloc
! density NxN (alpha,beta - if necessary)
TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_p
TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_p_blk
TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_eoo
TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_evv_full
! preconditioner for k-optimization
! RZK-warning: do they have to be stored?
TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: opt_k_t_rr, &
opt_k_t_dd, &
opt_k_denom
! second dimension is spin
TYPE(domain_submatrix_type), DIMENSION(:, :), ALLOCATABLE :: domain_preconditioner
TYPE(domain_submatrix_type), DIMENSION(:, :), ALLOCATABLE :: domain_s_inv
TYPE(domain_submatrix_type), DIMENSION(:, :), ALLOCATABLE :: domain_s_sqrt
TYPE(domain_submatrix_type), DIMENSION(:, :), ALLOCATABLE :: domain_s_sqrt_inv
TYPE(domain_submatrix_type), DIMENSION(:, :), ALLOCATABLE :: domain_ks_xx
TYPE(domain_submatrix_type), DIMENSION(:, :), ALLOCATABLE :: domain_t
TYPE(domain_submatrix_type), DIMENSION(:, :), ALLOCATABLE :: domain_err
TYPE(domain_submatrix_type), DIMENSION(:, :), ALLOCATABLE :: domain_r_down_up
INTEGER, DIMENSION(:), ALLOCATABLE :: cpu_of_domain
! Options for various subsection options collected neatly
TYPE(almo_analysis_type) :: almo_analysis = almo_analysis_type()
! Options for various optimizers collected neatly
TYPE(optimizer_options_type) :: opt_block_diag_diis = optimizer_options_type()
TYPE(optimizer_options_type) :: opt_block_diag_pcg = optimizer_options_type()
TYPE(optimizer_options_type) :: opt_xalmo_diis = optimizer_options_type()
TYPE(optimizer_options_type) :: opt_xalmo_pcg = optimizer_options_type()
TYPE(optimizer_options_type) :: opt_xalmo_trustr = optimizer_options_type()
TYPE(optimizer_options_type) :: opt_nlmo_pcg = optimizer_options_type()
TYPE(optimizer_options_type) :: opt_block_diag_trustr = optimizer_options_type()
TYPE(optimizer_options_type) :: opt_xalmo_newton_pcg_solver = optimizer_options_type()
TYPE(optimizer_options_type) :: opt_k_pcg = optimizer_options_type()
! keywords that control electron delocalization treatment
! RZK-warning: many of these varibles should be collected
! into an optimizer_options_type variable
INTEGER :: deloc_method = 0
LOGICAL :: deloc_use_occ_orbs = .FALSE.
LOGICAL :: deloc_cayley_use_virt_orbs = .FALSE.
INTEGER :: deloc_cayley_tensor_type = 0
LOGICAL :: deloc_cayley_linear = .FALSE.
INTEGER :: deloc_cayley_conjugator = 0
REAL(KIND=dp) :: deloc_cayley_eps_convergence = 0.0_dp
INTEGER :: deloc_cayley_max_iter = 0
INTEGER :: deloc_truncate_virt = 0
INTEGER :: deloc_virt_per_domain = 0
LOGICAL :: deloc_cayley_occ_precond = .FALSE.
LOGICAL :: deloc_cayley_vir_precond = .FALSE.
!! keywords that control optimization of retained orbitals
INTEGER :: opt_k_conjugator = 0 !-> conjugartor
REAL(KIND=dp) :: opt_k_eps_convergence = 0.0_dp !-> eps_error
REAL(KIND=dp) :: opt_k_trial_step_size = 0.0_dp !-> lin_search_step_size_guess
INTEGER :: opt_k_max_iter = 0 !-> max_iter
INTEGER :: opt_k_outer_max_iter = 0 !-> max_iter for a separate 'outer' optimizer
REAL(KIND=dp) :: opt_k_trial_step_size_multiplier = 0.0_dp !-> ?
INTEGER :: opt_k_conj_iter_start = 0 !-> ?
INTEGER :: opt_k_prec_iter_start = 0 !-> ?
INTEGER :: opt_k_conj_iter_freq = 0 !-> ?
INTEGER :: opt_k_prec_iter_freq = 0 !-> ?
! development keywords
INTEGER :: integer01 = 0
INTEGER :: integer02 = 0
INTEGER :: integer03 = 0
INTEGER :: integer04 = 0
INTEGER :: integer05 = 0
REAL(KIND=dp) :: real01 = 0.0_dp
REAL(KIND=dp) :: real02 = 0.0_dp
REAL(KIND=dp) :: real03 = 0.0_dp
REAL(KIND=dp) :: real04 = 0.0_dp
REAL(KIND=dp) :: real05 = 0.0_dp
LOGICAL :: logical01 = .FALSE.
LOGICAL :: logical02 = .FALSE.
LOGICAL :: logical03 = .FALSE.
LOGICAL :: logical04 = .FALSE.
LOGICAL :: logical05 = .FALSE.
END TYPE almo_scf_env_type
CONTAINS
! **************************************************************************************************
!> \brief Prints out the options of an optimizer
!> \param optimizer options to print
!> \param unit_nr output stream
!> \par History
!> 2014.10 created [Rustam Z Khaliullin]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
SUBROUTINE print_optimizer_options(optimizer, unit_nr)
TYPE(optimizer_options_type), INTENT(IN) :: optimizer
INTEGER, INTENT(IN) :: unit_nr
CHARACTER(33) :: conj_string, prec_string, type_string
IF (unit_nr .GT. 0) THEN
SELECT CASE (optimizer%optimizer_type)
CASE (optimizer_diis)
type_string = "DIIS"
CASE (optimizer_pcg)
type_string = "PCG"
CASE (optimizer_trustr)
type_string = "TRUST REGION"
END SELECT
WRITE (unit_nr, '(T4,A,T48,A33)') "optimizer type:", TRIM(type_string)
WRITE (unit_nr, '(T4,A,T48,I33)') "maximum iterations:", optimizer%max_iter
WRITE (unit_nr, '(T4,A,T48,E33.3)') "target error:", optimizer%eps_error
IF (optimizer%optimizer_type .EQ. optimizer_diis) THEN
WRITE (unit_nr, '(T4,A,T48,I33)') "maximum DIIS history:", optimizer%ndiis
END IF
IF (optimizer%optimizer_type .EQ. optimizer_trustr .OR. &
optimizer%optimizer_type .EQ. optimizer_pcg) THEN
WRITE (unit_nr, '(T4,A,T48,I33)') "maximum outer loop iterations:", &
optimizer%max_iter_outer_loop
SELECT CASE (optimizer%preconditioner)
CASE (xalmo_prec_zero)
prec_string = "NONE"
CASE (xalmo_prec_domain)
prec_string = "0.5 KS + 0.5 S, DOMAINS"
CASE (xalmo_prec_full)
prec_string = "0.5 KS + 0.5 S, FULL"
END SELECT
WRITE (unit_nr, '(T4,A,T48,A33)') "preconditioner:", TRIM(prec_string)
SELECT CASE (optimizer%conjugator)
CASE (cg_zero)
conj_string = "Steepest descent"
CASE (cg_polak_ribiere)
conj_string = "Polak-Ribiere"
CASE (cg_fletcher_reeves)
conj_string = "Fletcher-Reeves"
CASE (cg_hestenes_stiefel)
conj_string = "Hestenes-Stiefel"
CASE (cg_fletcher)
conj_string = "Fletcher"
CASE (cg_liu_storey)
conj_string = "Liu-Storey"
CASE (cg_dai_yuan)
conj_string = "Dai-Yuan"
CASE (cg_hager_zhang)
conj_string = "Hager-Zhang"
END SELECT
WRITE (unit_nr, '(T4,A,T48,A33)') "conjugator:", TRIM(conj_string)
END IF
IF (optimizer%optimizer_type .EQ. optimizer_pcg) THEN
WRITE (unit_nr, '(T4,A,T48,E33.3)') "line search step size guess:", &
optimizer%lin_search_step_size_guess
WRITE (unit_nr, '(T4,A,T48,E33.3)') "line search target error:", &
optimizer%lin_search_eps_error
IF (optimizer%neglect_threshold .GT. 0.0_dp) THEN
WRITE (unit_nr, '(T4,A,T48,E33.3)') "low-curvature threshold:", &
optimizer%neglect_threshold
END IF
END IF
IF (optimizer%optimizer_type .EQ. optimizer_trustr) THEN
SELECT CASE (optimizer%trustr_algorithm)
CASE (trustr_steihaug)
conj_string = "Steihaug's CG"
CASE (trustr_cauchy)
conj_string = "Cauchy point"
CASE (trustr_dogleg)
conj_string = "Dogleg"
END SELECT
WRITE (unit_nr, '(T4,A,T48,A33)') "Subproblem algorithm:", TRIM(conj_string)
WRITE (unit_nr, '(T4,A,T48,E33.3)') "gradient decrease accepted:", &
optimizer%model_grad_norm_ratio
WRITE (unit_nr, '(T4,A,T48,E33.3)') "initial trust radius:", &
optimizer%initial_trust_radius
WRITE (unit_nr, '(T4,A,T48,E33.3)') "max trust radius:", &
optimizer%max_trust_radius
WRITE (unit_nr, '(T4,A,T48,E33.3)') "rho of no update lies between .0 and .25:", &
optimizer%rho_do_not_update
END IF
END IF
END SUBROUTINE print_optimizer_options
! **************************************************************************************************
!> \brief release the almo scf envirnoment
!> \param almo_scf_env ...
!> \par History
!> 2016.11 created [Rustam Z Khaliullin]
!> \author Rustam Z Khaliullin
! **************************************************************************************************
SUBROUTINE almo_scf_env_release(almo_scf_env)
TYPE(almo_scf_env_type), POINTER :: almo_scf_env
CHARACTER(len=*), PARAMETER :: routineN = 'almo_scf_env_release'
INTEGER :: handle, ispin, istore
CALL timeset(routineN, handle)
! delete history
DO ispin = 1, SIZE(almo_scf_env%almo_history%matrix_t)
DO istore = 1, MIN(almo_scf_env%almo_history%istore, almo_scf_env%almo_history%nstore)
CALL dbcsr_release(almo_scf_env%almo_history%matrix_p_up_down(ispin, istore))
END DO
IF (almo_scf_env%almo_history%istore .GT. 0) &
CALL dbcsr_release(almo_scf_env%almo_history%matrix_t(ispin))
END DO
DEALLOCATE (almo_scf_env%almo_history%matrix_p_up_down)
DEALLOCATE (almo_scf_env%almo_history%matrix_t)
! delete xalmo history
DO ispin = 1, SIZE(almo_scf_env%xalmo_history%matrix_t)
DO istore = 1, MIN(almo_scf_env%xalmo_history%istore, almo_scf_env%xalmo_history%nstore)
CALL dbcsr_release(almo_scf_env%xalmo_history%matrix_p_up_down(ispin, istore))
!CALL dbcsr_release(almo_scf_env%xalmo_history%matrix_x(ispin, istore))
END DO
IF (almo_scf_env%xalmo_history%istore .GT. 0) &
CALL dbcsr_release(almo_scf_env%xalmo_history%matrix_t(ispin))
END DO
DEALLOCATE (almo_scf_env%xalmo_history%matrix_p_up_down)
!DEALLOCATE (almo_scf_env%xalmo_history%matrix_x)
DEALLOCATE (almo_scf_env%xalmo_history%matrix_t)
DEALLOCATE (almo_scf_env)
CALL timestop(handle)
END SUBROUTINE almo_scf_env_release
END MODULE almo_scf_types