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almo_scf_types.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2020 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \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_para_types, ONLY: cp_para_env_type
USE 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
#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, penalty_strength, &
determinant_tolerance, penalty_strength_dec_factor, &
compactification_filter_start
INTEGER :: operator_type
LOGICAL :: virtual_nlmos
END TYPE penalty_type
! almo-based electronic structure analysis
TYPE almo_analysis_type
! switch analysis on/off
LOGICAL :: do_analysis
INTEGER :: frozen_mo_energy_term
END TYPE almo_analysis_type
TYPE optimizer_options_type
REAL(KIND=dp) :: eps_error, &
eps_error_early, &
lin_search_eps_error, &
lin_search_step_size_guess, &
rho_do_not_update, &
model_grad_norm_ratio, &
initial_trust_radius, &
max_trust_radius, &
neglect_threshold
INTEGER :: optimizer_type ! diis, pcg, etc.
TYPE(penalty_type) :: opt_penalty
INTEGER :: preconditioner, & ! preconditioner type
conjugator, & ! conjugator type
max_iter, &
max_iter_early, &
max_iter_outer_loop, &
trustr_algorithm, &
ndiis ! diis history length
LOGICAL :: early_stopping_on = .FALSE.
END TYPE optimizer_options_type
TYPE almo_scf_history_type
INTEGER :: istore, nstore
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(cp_para_env_type), POINTER :: para_env
TYPE(cp_blacs_env_type), POINTER :: blacs_env
INTEGER :: nspins, nelectrons_total, naos
INTEGER :: natoms, nmolecules
INTEGER, DIMENSION(2) :: nelectrons_spin
! 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
! 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, domain_layout_aos
! ALMO constraint type.
INTEGER :: constraint_type
! 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, mat_distr_mos
! 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
LOGICAL :: need_virtuals
LOGICAL :: need_orbital_energies
LOGICAL :: s_inv_done
LOGICAL :: s_sqrt_done
REAL(KIND=dp) :: almo_scf_energy
LOGICAL :: orthogonal_basis, fixed_mu
LOGICAL :: return_orthogonalized_mos, construct_nlmos
!! Smearing control
!! smear flag allow to retrieve eigenvalues in almo_scf with diag algorithm and create occupation-scaled ALMO orbitals
LOGICAL :: smear
!! store relevant smearing parameters
REAL(KIND=dp) :: smear_e_temp !! 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
INTEGER :: xalmo_trial_wf
INTEGER :: almo_scf_guess
REAL(KIND=dp) :: eps_prev_guess
INTEGER :: order_lanczos
REAL(KIND=dp) :: matrix_iter_eps_error_factor
REAL(KIND=dp) :: eps_lanczos
INTEGER :: max_iter_lanczos
REAL(KIND=dp) :: mixing_fraction
REAL(KIND=dp) :: mu
! SCF procedure for the block-diagonal ALMOs
INTEGER :: almo_update_algorithm
! SCF procedure for the quenched ALMOs (xALMOs)
INTEGER :: xalmo_update_algorithm
! mo overlap inversion algorithm
INTEGER :: sigma_inv_algorithm
! Determinant of the ALMO overlap matrix
REAL(KIND=dp) :: overlap_determinant
! ALMO SCF delocalization control
LOGICAL :: perturbative_delocalization
INTEGER :: quencher_radius_type
REAL(KIND=dp) :: quencher_r0_factor, &
quencher_r1_factor, &
!quencher_r0_shift,&
!quencher_r1_shift,&
quencher_s0, &
quencher_s1, &
envelope_amplitude
! guess options
TYPE(almo_scf_history_type) :: almo_history
TYPE(almo_scf_history_type) :: xalmo_history
INTEGER :: almo_extrapolation_order
INTEGER :: xalmo_extrapolation_order
! forces
LOGICAL :: calc_forces
!!!!!!!!!!!!!!!!!!!!!!!
!!!!!! 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
! Options for various optimizers collected neatly
TYPE(optimizer_options_type) :: opt_block_diag_diis
TYPE(optimizer_options_type) :: opt_block_diag_pcg
TYPE(optimizer_options_type) :: opt_xalmo_diis
TYPE(optimizer_options_type) :: opt_xalmo_pcg
TYPE(optimizer_options_type) :: opt_xalmo_trustr
TYPE(optimizer_options_type) :: opt_nlmo_pcg
TYPE(optimizer_options_type) :: opt_block_diag_trustr
TYPE(optimizer_options_type) :: opt_xalmo_newton_pcg_solver
TYPE(optimizer_options_type) :: opt_k_pcg
! keywords that control electron delocalization treatment
! RZK-warning: many of these varibles should be collected
! into an optimizer_options_type variable
INTEGER :: deloc_method
LOGICAL :: deloc_use_occ_orbs
LOGICAL :: deloc_cayley_use_virt_orbs
INTEGER :: deloc_cayley_tensor_type
LOGICAL :: deloc_cayley_linear
INTEGER :: deloc_cayley_conjugator
REAL(KIND=dp) :: deloc_cayley_eps_convergence
INTEGER :: deloc_cayley_max_iter
INTEGER :: deloc_truncate_virt
INTEGER :: deloc_virt_per_domain
LOGICAL :: deloc_cayley_occ_precond
LOGICAL :: deloc_cayley_vir_precond
!! keywords that control optimization of retained orbitals
INTEGER :: opt_k_conjugator !-> conjugartor
REAL(KIND=dp) :: opt_k_eps_convergence !-> eps_error
REAL(KIND=dp) :: opt_k_trial_step_size !-> lin_search_step_size_guess
INTEGER :: opt_k_max_iter !-> max_iter
INTEGER :: opt_k_outer_max_iter !-> max_iter for a separate 'outer' optimizer
REAL(KIND=dp) :: opt_k_trial_step_size_multiplier !-> ?
INTEGER :: opt_k_conj_iter_start !-> ?
INTEGER :: opt_k_prec_iter_start !-> ?
INTEGER :: opt_k_conj_iter_freq !-> ?
INTEGER :: opt_k_prec_iter_freq !-> ?
! development keywords
INTEGER :: integer01
INTEGER :: integer02
INTEGER :: integer03
INTEGER :: integer04
INTEGER :: integer05
REAL(KIND=dp) :: real01
REAL(KIND=dp) :: real02
REAL(KIND=dp) :: real03
REAL(KIND=dp) :: real04
REAL(KIND=dp) :: real05
LOGICAL :: logical01
LOGICAL :: logical02
LOGICAL :: logical03
LOGICAL :: logical04
LOGICAL :: logical05
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(len=*), PARAMETER :: routineN = 'print_optimizer_options', &
routineP = moduleN//':'//routineN
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
ENDIF
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)
ENDIF
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
ENDIF
ENDIF
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
ENDIF
ENDIF
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', &
routineP = moduleN//':'//routineN
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))
ENDDO
IF (almo_scf_env%almo_history%istore .GT. 0) &
CALL dbcsr_release(almo_scf_env%almo_history%matrix_t(ispin))
ENDDO
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))
ENDDO
IF (almo_scf_env%xalmo_history%istore .GT. 0) &
CALL dbcsr_release(almo_scf_env%xalmo_history%matrix_t(ispin))
ENDDO
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