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dm_ls_scf_create.F
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dm_ls_scf_create.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 Routines for a linear scaling quickstep SCF run based on the density
!> matrix
!> \par History
!> 2010.10 created [Joost VandeVondele]
!> 2016.11 created from dm_ls_scf to avoid circular dependencies
!> \author Joost VandeVondele
! **************************************************************************************************
MODULE dm_ls_scf_create
USE bibliography, ONLY: Lin2009,&
Lin2013,&
Niklasson2003,&
Niklasson2014,&
Shao2003,&
VandeVondele2012,&
cite_reference
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_api, ONLY: dbcsr_p_type
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_get_default_unit_nr,&
cp_logger_type
USE dm_ls_scf_types, ONLY: ls_scf_env_type
USE input_constants, ONLY: &
ls_cluster_atomic, ls_cluster_molecular, ls_s_inversion_hotelling, ls_s_inversion_none, &
ls_s_inversion_sign_sqrt, ls_s_preconditioner_atomic, ls_s_preconditioner_molecular, &
ls_s_preconditioner_none, ls_s_sqrt_ns, ls_s_sqrt_proot, ls_scf_pexsi, ls_scf_sign, &
ls_scf_sign_ns, ls_scf_sign_proot, ls_scf_sign_submatrix, ls_scf_submatrix_sign_direct, &
ls_scf_submatrix_sign_direct_muadj, ls_scf_submatrix_sign_direct_muadj_lowmem, &
ls_scf_submatrix_sign_ns, ls_scf_tc2, ls_scf_trs4
USE input_enumeration_types, ONLY: enum_i2c,&
enumeration_type
USE input_keyword_types, ONLY: keyword_get,&
keyword_type
USE input_section_types, ONLY: section_get_keyword,&
section_release,&
section_type,&
section_vals_get,&
section_vals_get_subs_vals,&
section_vals_retain,&
section_vals_type,&
section_vals_val_get
USE kinds, ONLY: dp
USE machine, ONLY: m_flush
USE molecule_types, ONLY: molecule_of_atom,&
molecule_type
USE pao_main, ONLY: pao_init
USE particle_types, ONLY: particle_type
USE pexsi_methods, ONLY: pexsi_init_read_input
USE pexsi_types, ONLY: lib_pexsi_init
USE qs_density_mixing_types, ONLY: create_mixing_section,&
mixing_storage_create
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type,&
set_qs_env
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dm_ls_scf_create'
PUBLIC :: ls_scf_create
CONTAINS
! **************************************************************************************************
!> \brief Creation and basic initialization of the LS type.
!> \param qs_env ...
!> \par History
!> 2012.11 created [Joost VandeVondele]
!> \author Joost VandeVondele
! **************************************************************************************************
SUBROUTINE ls_scf_create(qs_env)
TYPE(qs_environment_type), POINTER :: qs_env
CHARACTER(len=*), PARAMETER :: routineN = 'ls_scf_create'
INTEGER :: handle, unit_nr
TYPE(cp_logger_type), POINTER :: logger
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
TYPE(dft_control_type), POINTER :: dft_control
TYPE(ls_scf_env_type), POINTER :: ls_scf_env
TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(section_vals_type), POINTER :: input, mixing_section
NULLIFY (ls_scf_env)
CALL get_qs_env(qs_env, ls_scf_env=ls_scf_env)
! we cannot rebuild ls_scf_env for each new optimization. It seems it holds some values
! that need to be save between calls?
IF (ASSOCIATED(ls_scf_env)) RETURN
! IF(ASSOCIATED(ls_scf_env)) THEN
! CALL ls_scf_release(ls_scf_env)
! END IF
CALL timeset(routineN, handle)
CALL cite_reference(VandeVondele2012)
! get a useful output_unit
logger => cp_get_default_logger()
IF (logger%para_env%is_source()) THEN
unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
ELSE
unit_nr = -1
END IF
ALLOCATE (ls_scf_env)
! get basic quantities from the qs_env
CALL get_qs_env(qs_env, nelectron_total=ls_scf_env%nelectron_total, &
matrix_s=matrix_s, &
dft_control=dft_control, &
particle_set=particle_set, &
molecule_set=molecule_set, &
input=input, &
has_unit_metric=ls_scf_env%has_unit_metric, &
para_env=ls_scf_env%para_env, &
do_transport=ls_scf_env%do_transport, &
nelectron_spin=ls_scf_env%nelectron_spin)
! copy some basic stuff
ls_scf_env%nspins = dft_control%nspins
ls_scf_env%natoms = SIZE(particle_set, 1)
CALL ls_scf_env%para_env%retain()
! initialize block to group to defined molecules
ALLOCATE (ls_scf_env%ls_mstruct%atom_to_molecule(ls_scf_env%natoms))
CALL molecule_of_atom(molecule_set, atom_to_mol=ls_scf_env%ls_mstruct%atom_to_molecule)
! parse the ls_scf section and set derived quantities
CALL ls_scf_init_read_write_input(input, ls_scf_env, unit_nr)
dft_control%qs_control%pao = ls_scf_env%do_pao
! set up the buffer for the history of matrices
ls_scf_env%scf_history%nstore = ls_scf_env%extrapolation_order
ls_scf_env%scf_history%istore = 0
ALLOCATE (ls_scf_env%scf_history%matrix(ls_scf_env%nspins, ls_scf_env%scf_history%nstore))
NULLIFY (ls_scf_env%mixing_store)
mixing_section => section_vals_get_subs_vals(input, "DFT%LS_SCF%RHO_MIXING")
ALLOCATE (ls_scf_env%mixing_store)
CALL mixing_storage_create(ls_scf_env%mixing_store, mixing_section, &
ls_scf_env%density_mixing_method, &
dft_control%qs_control%cutoff)
! initialize PEXSI
IF (ls_scf_env%do_pexsi) THEN
IF (dft_control%qs_control%eps_filter_matrix .NE. 0.0_dp) &
CPABORT("EPS_FILTER_MATRIX must be set to 0 for PEXSI.")
CALL lib_pexsi_init(ls_scf_env%pexsi, ls_scf_env%para_env, ls_scf_env%nspins)
END IF
! initialize PAO
CALL pao_init(qs_env, ls_scf_env)
! put the ls_scf_env in qs_env
CALL set_qs_env(qs_env, ls_scf_env=ls_scf_env)
CALL timestop(handle)
END SUBROUTINE ls_scf_create
! **************************************************************************************************
!> \brief parse the input section, no need to pass it around
!> \param input ...
!> \param ls_scf_env ...
!> \param unit_nr ...
!> \par History
!> 2010.10 created [Joost VandeVondele]
!> \author Joost VandeVondele
! **************************************************************************************************
SUBROUTINE ls_scf_init_read_write_input(input, ls_scf_env, unit_nr)
TYPE(section_vals_type), POINTER :: input
TYPE(ls_scf_env_type), INTENT(INOUT) :: ls_scf_env
INTEGER, INTENT(IN) :: unit_nr
CHARACTER(len=*), PARAMETER :: routineN = 'ls_scf_init_read_write_input'
INTEGER :: handle
REAL(KIND=dp) :: mu
TYPE(enumeration_type), POINTER :: enum
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: section
TYPE(section_vals_type), POINTER :: chebyshev_section, curvy_section, &
ls_scf_section, mixing_section, &
pao_section, pexsi_section
CALL timeset(routineN, handle)
CALL cite_reference(VandeVondele2012)
ls_scf_section => section_vals_get_subs_vals(input, "DFT%LS_SCF")
curvy_section => section_vals_get_subs_vals(ls_scf_section, "CURVY_STEPS")
! should come from input
CALL section_vals_val_get(ls_scf_section, "LS_DIIS", l_val=ls_scf_env%ls_diis)
CALL section_vals_val_get(ls_scf_section, "INI_DIIS", i_val=ls_scf_env%iter_ini_diis)
CALL section_vals_val_get(ls_scf_section, "MAX_DIIS", i_val=ls_scf_env%max_diis)
CALL section_vals_val_get(ls_scf_section, "NMIXING", i_val=ls_scf_env%nmixing)
CALL section_vals_val_get(ls_scf_section, "EPS_DIIS", r_val=ls_scf_env%eps_diis)
CALL section_vals_val_get(ls_scf_section, "EPS_SCF", r_val=ls_scf_env%eps_scf)
CALL section_vals_val_get(ls_scf_section, "EPS_FILTER", r_val=ls_scf_env%eps_filter)
CALL section_vals_val_get(ls_scf_section, "MU", r_val=mu)
CALL section_vals_val_get(ls_scf_section, "FIXED_MU", l_val=ls_scf_env%fixed_mu)
ls_scf_env%mu_spin = mu
CALL section_vals_val_get(ls_scf_section, "MIXING_FRACTION", r_val=ls_scf_env%mixing_fraction)
CALL section_vals_val_get(ls_scf_section, "MAX_SCF", i_val=ls_scf_env%max_scf)
CALL section_vals_val_get(ls_scf_section, "S_PRECONDITIONER", i_val=ls_scf_env%s_preconditioner_type)
CALL section_vals_val_get(ls_scf_section, "MATRIX_CLUSTER_TYPE", i_val=ls_scf_env%ls_mstruct%cluster_type)
CALL section_vals_val_get(ls_scf_section, "S_INVERSION", i_val=ls_scf_env%s_inversion_type)
CALL section_vals_val_get(ls_scf_section, "CHECK_S_INV", l_val=ls_scf_env%check_s_inv)
CALL section_vals_val_get(ls_scf_section, "REPORT_ALL_SPARSITIES", l_val=ls_scf_env%report_all_sparsities)
CALL section_vals_val_get(ls_scf_section, "PERFORM_MU_SCAN", l_val=ls_scf_env%perform_mu_scan)
CALL section_vals_val_get(ls_scf_section, "PURIFICATION_METHOD", i_val=ls_scf_env%purification_method)
CALL section_vals_val_get(ls_scf_section, "SIGN_METHOD", i_val=ls_scf_env%sign_method)
CALL section_vals_val_get(ls_scf_section, "SUBMATRIX_SIGN_METHOD", i_val=ls_scf_env%submatrix_sign_method)
CALL section_vals_val_get(ls_scf_section, "SIGN_ORDER", i_val=ls_scf_env%sign_order)
CALL section_vals_val_get(ls_scf_section, "SIGN_SYMMETRIC", l_val=ls_scf_env%sign_symmetric)
CALL section_vals_val_get(ls_scf_section, "DYNAMIC_THRESHOLD", l_val=ls_scf_env%dynamic_threshold)
CALL section_vals_val_get(ls_scf_section, "NON_MONOTONIC", l_val=ls_scf_env%non_monotonic)
CALL section_vals_val_get(ls_scf_section, "S_SQRT_METHOD", i_val=ls_scf_env%s_sqrt_method)
CALL section_vals_val_get(ls_scf_section, "S_SQRT_ORDER", i_val=ls_scf_env%s_sqrt_order)
CALL section_vals_val_get(ls_scf_section, "EXTRAPOLATION_ORDER", i_val=ls_scf_env%extrapolation_order)
CALL section_vals_val_get(ls_scf_section, "RESTART_READ", l_val=ls_scf_env%restart_read)
CALL section_vals_val_get(ls_scf_section, "RESTART_WRITE", l_val=ls_scf_env%restart_write)
CALL section_vals_val_get(ls_scf_section, "EPS_LANCZOS", r_val=ls_scf_env%eps_lanczos)
CALL section_vals_val_get(ls_scf_section, "MAX_ITER_LANCZOS", i_val=ls_scf_env%max_iter_lanczos)
CALL section_vals_get(curvy_section, explicit=ls_scf_env%curvy_steps)
CALL section_vals_val_get(curvy_section, "LINE_SEARCH", i_val=ls_scf_env%curvy_data%line_search_type)
CALL section_vals_val_get(curvy_section, "N_BCH_HISTORY", i_val=ls_scf_env%curvy_data%n_bch_hist)
CALL section_vals_val_get(curvy_section, "MIN_HESSIAN_SHIFT", r_val=ls_scf_env%curvy_data%min_shift)
CALL section_vals_val_get(curvy_section, "FILTER_FACTOR", r_val=ls_scf_env%curvy_data%filter_factor)
CALL section_vals_val_get(curvy_section, "FILTER_FACTOR_SCALE", r_val=ls_scf_env%curvy_data%scale_filter)
CALL section_vals_val_get(curvy_section, "MIN_FILTER", r_val=ls_scf_env%curvy_data%min_filter)
ls_scf_env%extrapolation_order = MAX(0, ls_scf_env%extrapolation_order)
chebyshev_section => section_vals_get_subs_vals(input, "DFT%LS_SCF%CHEBYSHEV")
CALL section_vals_get(chebyshev_section, explicit=ls_scf_env%chebyshev%compute_chebyshev)
IF (ls_scf_env%chebyshev%compute_chebyshev) THEN
CALL section_vals_val_get(chebyshev_section, "N_CHEBYSHEV", i_val=ls_scf_env%chebyshev%n_chebyshev)
CALL section_vals_val_get(chebyshev_section, "DOS%N_GRIDPOINTS", i_val=ls_scf_env%chebyshev%n_gridpoint_dos)
ls_scf_env%chebyshev%print_key_dos => &
section_vals_get_subs_vals(chebyshev_section, "DOS")
CALL section_vals_retain(ls_scf_env%chebyshev%print_key_dos)
ls_scf_env%chebyshev%print_key_cube => &
section_vals_get_subs_vals(chebyshev_section, "PRINT_SPECIFIC_E_DENSITY_CUBE")
CALL section_vals_retain(ls_scf_env%chebyshev%print_key_cube)
END IF
mixing_section => section_vals_get_subs_vals(input, "DFT%LS_SCF%RHO_MIXING")
CALL section_vals_get(mixing_section, explicit=ls_scf_env%do_rho_mixing)
CALL section_vals_val_get(mixing_section, "METHOD", i_val=ls_scf_env%density_mixing_method)
IF (ls_scf_env%ls_diis .AND. ls_scf_env%do_rho_mixing) &
CPABORT("LS_DIIS and RHO_MIXING are not compatible.")
pexsi_section => section_vals_get_subs_vals(input, "DFT%LS_SCF%PEXSI")
CALL section_vals_get(pexsi_section)
ls_scf_env%do_pexsi = ls_scf_env%purification_method .EQ. ls_scf_pexsi &
.AND. .NOT. ls_scf_env%do_transport
IF (ls_scf_env%do_pexsi) THEN
CALL pexsi_init_read_input(pexsi_section, ls_scf_env%pexsi)
! Turn off S inversion (not used for PEXSI).
! Methods such as purification must thus be avoided... which is OK, as the density matrix computed in pexsi is
! a finite temperature one, and thus not idempotent
ls_scf_env%s_inversion_type = ls_s_inversion_none
! PEXSI needs the sparsity pattern of S to be fixed by the upper bound ~ Int[|phi_a||phi_b|],
! they can not be filtered based on magnitude, as small elements in S (e.g. symmetry) do not necessarily
! correspond to small elements in the density matrix, with non-zero contributions to the total density.
! the easiest way to make sure S is untouched is to set eps_filter to zero (which should be inconsequential,
! as a run based on pexsi should execute exactly zero multiplications)
ls_scf_env%eps_filter = 0.0_dp
END IF
! Turn off S inversion and set eps_filter to zero for transport
IF (ls_scf_env%do_transport) THEN
ls_scf_env%s_inversion_type = ls_s_inversion_none
ls_scf_env%eps_filter = 0.0_dp
END IF
SELECT CASE (ls_scf_env%s_inversion_type)
CASE (ls_s_inversion_sign_sqrt)
ls_scf_env%needs_s_inv = .TRUE.
ls_scf_env%use_s_sqrt = .TRUE.
CASE (ls_s_inversion_hotelling)
ls_scf_env%needs_s_inv = .TRUE.
ls_scf_env%use_s_sqrt = .FALSE.
CASE (ls_s_inversion_none)
ls_scf_env%needs_s_inv = .FALSE.
ls_scf_env%use_s_sqrt = .FALSE.
CASE DEFAULT
CPABORT("")
END SELECT
SELECT CASE (ls_scf_env%s_preconditioner_type)
CASE (ls_s_preconditioner_none)
ls_scf_env%has_s_preconditioner = .FALSE.
CASE DEFAULT
ls_scf_env%has_s_preconditioner = .TRUE.
END SELECT
! verify some requirements for the curvy steps
IF (ls_scf_env%curvy_steps .AND. ls_scf_env%do_pexsi) &
CPABORT("CURVY_STEPS cannot be used together with PEXSI.")
IF (ls_scf_env%curvy_steps .AND. ls_scf_env%do_transport) &
CPABORT("CURVY_STEPS cannot be used together with TRANSPORT.")
IF (ls_scf_env%curvy_steps .AND. ls_scf_env%has_s_preconditioner) &
CPABORT("S Preconditioning not implemented in combination with CURVY_STEPS.")
IF (ls_scf_env%curvy_steps .AND. .NOT. ls_scf_env%use_s_sqrt) &
CPABORT("CURVY_STEPS requires the use of the sqrt inversion.")
! verify requirements for direct submatrix sign methods
IF (ls_scf_env%sign_method .EQ. ls_scf_sign_submatrix &
.AND. ( &
ls_scf_env%submatrix_sign_method .EQ. ls_scf_submatrix_sign_direct &
.OR. ls_scf_env%submatrix_sign_method .EQ. ls_scf_submatrix_sign_direct_muadj &
.OR. ls_scf_env%submatrix_sign_method .EQ. ls_scf_submatrix_sign_direct_muadj_lowmem &
) .AND. .NOT. ls_scf_env%sign_symmetric) &
CPABORT("DIRECT submatrix sign methods require SIGN_SYMMETRIC being set.")
IF (ls_scf_env%fixed_mu .AND. ( &
ls_scf_env%submatrix_sign_method .EQ. ls_scf_submatrix_sign_direct_muadj &
.OR. ls_scf_env%submatrix_sign_method .EQ. ls_scf_submatrix_sign_direct_muadj_lowmem &
)) CPABORT("Invalid submatrix sign method for FIXED_MU.")
! sign_symmetric requires computation of s_sqrt
IF (ls_scf_env%sign_symmetric) ls_scf_env%use_s_sqrt = .TRUE.
! an undocumented feature ... allows for just doing the initial guess, no expensive stuff
IF (ls_scf_env%max_scf < 0) THEN
ls_scf_env%needs_s_inv = .FALSE.
ls_scf_env%use_s_sqrt = .FALSE.
ls_scf_env%has_s_preconditioner = .FALSE.
END IF
pao_section => section_vals_get_subs_vals(input, "DFT%LS_SCF%PAO")
CALL section_vals_get(pao_section, explicit=ls_scf_env%do_pao)
ls_scf_env%ls_mstruct%do_pao = ls_scf_env%do_pao
IF (unit_nr > 0) THEN
WRITE (unit_nr, '()')
WRITE (unit_nr, '(T2,A,A,A)') REPEAT("-", 30), " Linear scaling SCF ", REPEAT("-", 29)
WRITE (unit_nr, '(T2,A,T61,E20.3)') "eps_scf:", ls_scf_env%eps_scf
WRITE (unit_nr, '(T2,A,T61,E20.3)') "eps_filter:", ls_scf_env%eps_filter
IF (ls_scf_env%do_rho_mixing) THEN
IF (ls_scf_env%density_mixing_method > 0) THEN
NULLIFY (section)
CALL create_mixing_section(section, ls_scf=.TRUE.)
keyword => section_get_keyword(section, "METHOD")
CALL keyword_get(keyword, enum=enum)
WRITE (unit_nr, "(T2,A,T61,A20)") &
"Density mixing in g-space:", ADJUSTR(TRIM(enum_i2c(enum, &
ls_scf_env%density_mixing_method)))
CALL section_release(section)
END IF
ELSE
WRITE (unit_nr, '(T2,A,T61,E20.3)') "mixing_fraction:", ls_scf_env%mixing_fraction
END IF
WRITE (unit_nr, '(T2,A,T61,I20)') "max_scf:", ls_scf_env%max_scf
IF (ls_scf_env%ls_diis) THEN
WRITE (unit_nr, '(T2,A,T61,I20)') "DIIS: max_diis:", ls_scf_env%max_diis
WRITE (unit_nr, '(T2,A,T61,E20.3)') "DIIS: eps_diis:", ls_scf_env%eps_diis
WRITE (unit_nr, '(T2,A,T61,I20)') "DIIS: ini_diis:", ls_scf_env%iter_ini_diis
WRITE (unit_nr, '(T2,A,T61,I20)') "DIIS: nmixing:", ls_scf_env%nmixing
END IF
WRITE (unit_nr, '(T2,A,T61,L20)') "fixed chemical potential (mu)", ls_scf_env%fixed_mu
WRITE (unit_nr, '(T2,A,T61,L20)') "has unit metric:", ls_scf_env%has_unit_metric
WRITE (unit_nr, '(T2,A,T61,L20)') "Computing inv(S):", ls_scf_env%needs_s_inv
WRITE (unit_nr, '(T2,A,T61,L20)') "Computing sqrt(S):", ls_scf_env%use_s_sqrt
WRITE (unit_nr, '(T2,A,T61,L20)') "Computing S preconditioner ", ls_scf_env%has_s_preconditioner
SELECT CASE (ls_scf_env%s_sqrt_method)
CASE (ls_s_sqrt_ns)
WRITE (unit_nr, '(T2,A,T61,A20)') "S sqrt method:", "NEWTONSCHULZ"
CASE (ls_s_sqrt_proot)
WRITE (unit_nr, '(T2,A,T61,A20)') "S sqrt method:", "PROOT"
CASE DEFAULT
CPABORT("Unknown sqrt method.")
END SELECT
WRITE (unit_nr, '(T2,A,T61,I20)') "S sqrt order:", ls_scf_env%s_sqrt_order
WRITE (unit_nr, '(T2,A,T61,I20)') "Extrapolation order:", ls_scf_env%extrapolation_order
SELECT CASE (ls_scf_env%s_preconditioner_type)
CASE (ls_s_preconditioner_none)
WRITE (unit_nr, '(T2,A,T61,A20)') "S preconditioner type ", "NONE"
CASE (ls_s_preconditioner_atomic)
WRITE (unit_nr, '(T2,A,T61,A20)') "S preconditioner type ", "ATOMIC"
CASE (ls_s_preconditioner_molecular)
WRITE (unit_nr, '(T2,A,T61,A20)') "S preconditioner type ", "MOLECULAR"
END SELECT
WRITE (unit_nr, '(T2,A,T61,L20)') "Polarized Atomic Orbitals (PAO) ", ls_scf_env%do_pao
IF (ls_scf_env%curvy_steps) THEN
WRITE (unit_nr, '(T2,A,T61,A30)') "Using curvy steps to optimize the density matrix"
CALL cite_reference(Shao2003)
END IF
SELECT CASE (ls_scf_env%purification_method)
CASE (ls_scf_sign)
WRITE (unit_nr, '(T2,A,T51,A30)') "Purification method", ADJUSTR("sign iteration")
SELECT CASE (ls_scf_env%sign_method)
CASE (ls_scf_sign_ns)
WRITE (unit_nr, '(T2,A,T61,A20)') "Sign method:", ADJUSTR("newton schulz")
CASE (ls_scf_sign_proot)
WRITE (unit_nr, '(T2,A,T61,A20)') "Sign method:", ADJUSTR("p-th root method")
CASE (ls_scf_sign_submatrix)
WRITE (unit_nr, '(T2,A,T61,A20)') "Sign method:", ADJUSTR("submatrix method")
SELECT CASE (ls_scf_env%submatrix_sign_method)
CASE (ls_scf_submatrix_sign_ns)
WRITE (unit_nr, '(T2,A,T61,A20)') "Submatrix sign method:", ADJUSTR("newton schulz")
CASE (ls_scf_submatrix_sign_direct)
WRITE (unit_nr, '(T2,A,T61,A20)') "Submatrix sign method:", ADJUSTR("direct")
CASE (ls_scf_submatrix_sign_direct_muadj)
WRITE (unit_nr, '(T2,A,T61,A20)') "Submatrix sign method:", ADJUSTR("direct mu-adj")
CASE (ls_scf_submatrix_sign_direct_muadj_lowmem)
WRITE (unit_nr, '(T2,A,T61,A20)') "Submatrix sign method:", ADJUSTR("direct mu-adj lowmem")
CASE DEFAULT
CPABORT("Unkown submatrix sign method.")
END SELECT
CASE DEFAULT
CPABORT("Unknown sign method.")
END SELECT
WRITE (unit_nr, '(T2,A,T61,I20)') "Sign order:", ls_scf_env%sign_order
WRITE (unit_nr, '(T2,A,T61,L20)') "Symmetric sign calculation:", ls_scf_env%sign_symmetric
CASE (ls_scf_tc2)
CALL cite_reference(Niklasson2014)
WRITE (unit_nr, '(T2,A,T51,A30)') "Purification method", ADJUSTR("Trace conserving 2nd order")
CASE (ls_scf_trs4)
CALL cite_reference(Niklasson2003)
WRITE (unit_nr, '(T2,A,T51,A30)') "Purification method", ADJUSTR("Trace resetting 4th order")
CASE (ls_scf_pexsi)
CALL cite_reference(Lin2009)
CALL cite_reference(Lin2013)
WRITE (unit_nr, '(T2,A,T51,A20)') "Purification method", ADJUSTR("PEXSI")
CASE DEFAULT
CPABORT("")
END SELECT
SELECT CASE (ls_scf_env%ls_mstruct%cluster_type)
CASE (ls_cluster_atomic)
WRITE (unit_nr, '(T2,A,T61,A20)') "Cluster type", ADJUSTR("ATOMIC")
CASE (ls_cluster_molecular)
WRITE (unit_nr, '(T2,A,T61,A20)') "Cluster type", ADJUSTR("MOLECULAR")
CASE DEFAULT
CPABORT("Unknown cluster type")
END SELECT
IF (ls_scf_env%chebyshev%compute_chebyshev) THEN
WRITE (unit_nr, '(T2,A,T61,A20)') "Computing Chebyshev", ADJUSTR("TRUE")
WRITE (unit_nr, '(T2,A,T61,I20)') "N_CHEBYSHEV:", ls_scf_env%chebyshev%n_chebyshev
WRITE (unit_nr, '(T2,A,T61,I20)') "N_GRIDPOINT_DOS:", ls_scf_env%chebyshev%n_gridpoint_dos
ELSE
WRITE (unit_nr, '(T2,A,T61,A20)') "Computing Chebyshev", ADJUSTR("FALSE")
END IF
WRITE (unit_nr, '(T2,A,T61,L20)') "Using PAO", ls_scf_env%do_pao
WRITE (unit_nr, '(T2,A)') REPEAT("-", 79)
WRITE (unit_nr, '()')
CALL m_flush(unit_nr)
END IF
CALL timestop(handle)
END SUBROUTINE ls_scf_init_read_write_input
END MODULE dm_ls_scf_create