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input_cp2k_ls.F
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input_cp2k_ls.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 input for the linear scaling (LS) section
!> \author Joost VandeVondele
! **************************************************************************************************
MODULE input_cp2k_ls
USE bibliography, ONLY: Lin2009,&
Lin2013,&
Niklasson2003,&
Shao2003,&
VandeVondele2012
USE cp_output_handling, ONLY: cp_print_key_section_create,&
high_print_level
USE cp_units, ONLY: cp_unit_to_cp2k
USE input_constants, ONLY: &
ls_cluster_atomic, ls_cluster_molecular, ls_s_inversion_hotelling, &
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_line_search_3point, &
ls_scf_line_search_3point_2d, 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_keyword_types, ONLY: keyword_create,&
keyword_release,&
keyword_type
USE input_section_types, ONLY: section_add_keyword,&
section_add_subsection,&
section_create,&
section_release,&
section_type
USE input_val_types, ONLY: integer_t,&
real_t
USE kinds, ONLY: dp
USE pao_input, ONLY: create_pao_section
USE qs_density_mixing_types, ONLY: create_mixing_section
USE string_utilities, ONLY: s2a
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_ls'
PUBLIC :: create_ls_scf_section
CONTAINS
! **************************************************************************************************
!> \brief creates the linear scaling scf section
!> \param section ...
!> \author Joost VandeVondele [2010-10]
! **************************************************************************************************
SUBROUTINE create_ls_scf_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="LS_SCF", &
description="Specifies the parameters of the linear scaling SCF routines", &
n_keywords=24, n_subsections=3, repeats=.FALSE., &
citations=(/VandeVondele2012/))
NULLIFY (keyword, subsection)
CALL keyword_create(keyword, __LOCATION__, name="LS_DIIS", &
description="Perform DIIS within linear scaling SCF", &
usage="LS_DIIS", lone_keyword_l_val=.TRUE., &
default_l_val=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="INI_DIIS", &
description="Iteration cycle to start DIIS Kohn-Sham matrix update", &
usage="INI_DIIS 2", default_i_val=2)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_DIIS", &
description="Size of LS_DIIS buffer", &
usage="MAX_DIIS 4", default_i_val=4)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="NMIXING", &
description="Minimal number of density mixing before start DIIS", &
usage="NMIXING 2", default_i_val=2)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="EPS_DIIS", &
description="Threshold on the convergence to start using DIIS", &
usage="EPS_DIIS 1.e-1", default_r_val=1.e-1_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_SCF", &
description="Maximum number of SCF iteration to be performed for one optimization", &
usage="MAX_SCF 200", default_i_val=20)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="EPS_SCF", &
description="Target accuracy for the SCF convergence in terms of change of the total energy per electron.", &
usage="EPS_SCF 1.e-6", default_r_val=1.e-7_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MIXING_FRACTION", &
description="Mixing density matrices uses the specified fraction in the SCF procedure.", &
usage="MIXING_FRACTION 0.4", default_r_val=0.45_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
description="Threshold used for filtering matrix operations.", &
usage="EPS_FILTER 1.0E-7", default_r_val=1.0E-6_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="EPS_LANCZOS", &
description="Threshold used for lanczos estimates.", &
usage="EPS_LANCZOS 1.0E-4", default_r_val=1.0E-3_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER_LANCZOS", &
description="Maximum number of lanczos iterations.", &
usage="MAX_ITER_LANCZOS ", default_i_val=128)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MU", &
description="Value (or initial guess) for the chemical potential,"// &
" i.e. some suitable energy between HOMO and LUMO energy.", &
usage="MU 0.0", default_r_val=-0.1_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="FIXED_MU", &
description="Should the calculation be performed at fixed chemical potential,"// &
" or should it be found fixing the number of electrons", &
usage="FIXED_MU .TRUE.", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="EXTRAPOLATION_ORDER", &
description="Number of previous matrices used for the ASPC extrapolation of the initial guess. "// &
"0 implies that an atomic guess is used at each step. "// &
"low (1-2) will result in a drift of the constant of motion during MD. "// &
"high (>5) might be somewhat unstable, leading to more SCF iterations.", &
usage="EXTRAPOLATION_ORDER 3", default_i_val=4)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="S_PRECONDITIONER", &
description="Preconditions S with some appropriate form.", &
usage="S_PRECONDITIONER MOLECULAR", &
default_i_val=ls_s_preconditioner_atomic, &
enum_c_vals=s2a("NONE", "ATOMIC", "MOLECULAR"), &
enum_desc=s2a("No preconditioner", &
"Using atomic blocks", &
"Using molecular sub-blocks. Recommended if molecules are defined and not too large."), &
enum_i_vals=(/ls_s_preconditioner_none, ls_s_preconditioner_atomic, ls_s_preconditioner_molecular/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="S_SQRT_METHOD", &
description="Method for the caclulation of the sqrt of S.", &
usage="S_SQRT_METHOD NEWTONSCHULZ", &
default_i_val=ls_s_sqrt_ns, &
enum_c_vals=s2a("NEWTONSCHULZ", "PROOT"), &
enum_desc=s2a("Using a Newton-Schulz-like iteration", &
"Using the p-th root method."), &
enum_i_vals=(/ls_s_sqrt_ns, ls_s_sqrt_proot/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="S_SQRT_ORDER", &
variants=s2a("SIGN_SQRT_ORDER"), &
description="Order of the iteration method for the calculation of the sqrt of S.", &
usage="S_SQRT_ORDER 3", default_i_val=3)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PURIFICATION_METHOD", &
description="Scheme used to purify the Kohn-Sham matrix into the density matrix.", &
usage="PURIFICATION_METHOD TRS4", &
default_i_val=ls_scf_sign, &
citations=(/VandeVondele2012, Niklasson2003/), &
enum_c_vals=s2a("SIGN", "TRS4", "TC2", "PEXSI"), &
enum_desc=s2a("Sign matrix iteration.", &
"Trace resetting 4th order scheme", &
"Trace conserving 2nd order scheme", &
"PEXSI method"), &
enum_i_vals=(/ls_scf_sign, ls_scf_trs4, ls_scf_tc2, ls_scf_pexsi/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SIGN_METHOD", &
description="Method used for the computation of the sign matrix.", &
usage="SIGN_METHOD NEWTONSCHULZ", &
default_i_val=ls_scf_sign_ns, &
citations=(/VandeVondele2012, Niklasson2003/), &
enum_c_vals=s2a("NEWTONSCHULZ", "PROOT", "SUBMATRIX"), &
enum_desc=s2a("Newton-Schulz iteration.", &
"p-th order root iteration", &
"Submatrix method"), &
enum_i_vals=(/ls_scf_sign_ns, ls_scf_sign_proot, ls_scf_sign_submatrix/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SUBMATRIX_SIGN_METHOD", &
description="Method used for the computation of the sign matrix of all submatrices.", &
usage="SUBMATRIX_SIGN_METHOD NEWTONSCHULZ", &
default_i_val=ls_scf_submatrix_sign_ns, &
enum_c_vals=s2a("NEWTONSCHULZ", "DIRECT", "DIRECT_MUADJ", "DIRECT_MUADJ_LOWMEM"), &
enum_desc=s2a("Newton-Schulz iteration.", &
"Direct method calculating all eigenvalues.", &
"Direct method with internal adjustment of mu", &
"Direct method with internal adjustment of mu, using two passes to save memory"), &
enum_i_vals=(/ls_scf_submatrix_sign_ns, ls_scf_submatrix_sign_direct, &
ls_scf_submatrix_sign_direct_muadj, ls_scf_submatrix_sign_direct_muadj_lowmem/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SIGN_ORDER", &
description="Order of the method used for the computation of the sign matrix.", &
usage="SIGN_ORDER 2", &
default_i_val=2)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SIGN_SYMMETRIC", &
description="Use symmetric orthogonalization when generating the input for the sign function.", &
usage="SIGN_SYMMETRIC .TRUE.", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="DYNAMIC_THRESHOLD", &
description="Should the threshold for the purification be chosen dynamically", &
usage="DYNAMIC_THRESHOLD .TRUE.", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="NON_MONOTONIC", &
description="Should the purification be performed non-monotonically. Relevant for TC2 only.", &
usage="NON_MONOTONIC .TRUE.", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="MATRIX_CLUSTER_TYPE", &
description="Specify how atomic blocks should be clustered in the used matrices, in order to improve flop rate, "// &
"and possibly speedup the matrix multiply. Note that the atomic s_preconditioner can not be used. "// &
"Furthermore, since screening is on matrix blocks, "// &
"slightly more accurate results can be expected with molecular.", &
usage="MATRIX_CLUSTER_TYPE MOLECULAR", &
default_i_val=ls_cluster_atomic, &
enum_c_vals=s2a("ATOMIC", "MOLECULAR"), &
enum_desc=s2a("Using atomic blocks", &
"Using molecular blocks."), &
enum_i_vals=(/ls_cluster_atomic, ls_cluster_molecular/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="RESTART_WRITE", &
description="Write the density matrix at the end of the SCF (currently requires EXTRAPOLATION_ORDER>0). "// &
"Files might be rather large.", &
usage="RESTART_READ", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RESTART_READ", &
description="Read the density matrix before the (first) SCF.", &
usage="RESTART_READ", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="S_INVERSION", &
description="Method used to compute the inverse of S.", &
usage="S_PRECONDITIONER MOLECULAR", &
default_i_val=ls_s_inversion_sign_sqrt, &
enum_c_vals=s2a("SIGN_SQRT", "HOTELLING"), &
enum_desc=s2a("Using the inverse sqrt as obtained from sign function iterations.", &
"Using the Hotellign iteration."), &
enum_i_vals=(/ls_s_inversion_sign_sqrt, ls_s_inversion_hotelling/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="REPORT_ALL_SPARSITIES", &
description="Run the sparsity report at the end of the SCF", &
usage="REPORT_ALL_SPARSITIES", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PERFORM_MU_SCAN", &
description="Do a scan of the chemical potential after the SCF", &
usage="PERFORM_MU_SCAN", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CHECK_S_INV", &
description="Perform an accuracy check on the inverse/sqrt of the s matrix.", &
usage="CHECK_S_INV", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL create_ls_curvy_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_chebyshev_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_mixing_section(subsection, ls_scf=.TRUE.)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_pexsi_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_pao_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_ls_scf_section
! **************************************************************************************************
!> \brief creates the DOS section
!> \param section ...
!> \author Joost VandeVondele, Jinwoong Cha [2012-10]
! **************************************************************************************************
SUBROUTINE create_chebyshev_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: print_key
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="CHEBYSHEV", &
description="Specifies the parameters needed for the chebyshev expansion based properties.", &
n_keywords=24, n_subsections=3, repeats=.FALSE.)
NULLIFY (keyword)
NULLIFY (print_key)
CALL keyword_create(keyword, __LOCATION__, name="N_CHEBYSHEV", &
description="Order of the polynomial expansion.", &
usage="N_CHEBYSHEV 2000", default_i_val=500)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
! A DOS print key
CALL cp_print_key_section_create(print_key, __LOCATION__, "DOS", &
description="Controls the printing of the Density of States (DOS).", &
print_level=high_print_level, filename="")
CALL keyword_create(keyword, __LOCATION__, name="N_GRIDPOINTS", &
description="Number of points in the computed DOS", &
usage="N_GRIDPOINTS 10000", default_i_val=2000)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
! Energy specific electron density cubes
CALL cp_print_key_section_create( &
print_key, __LOCATION__, &
name="PRINT_SPECIFIC_E_DENSITY_CUBE", &
description="Controls the printing of cube files with "// &
"the electronic density (states) "// &
"contributing to the density of states within "// &
"the specific energy range "// &
"(MIN_ENERGY ≤ E ≤ MAX_ENERGY). MIN_ENERGY and MAX_ENERGY need to be specified explicitly.", &
print_level=high_print_level, filename="")
CALL keyword_create(keyword, __LOCATION__, name="stride", &
description="The stride (X,Y,Z) used to write the cube file "// &
"(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
" 1 number valid for all components.", &
usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MIN_ENERGY", &
description="Lower bounds of the energy ranges of interest.", &
usage="MIN_ENERGY -1.01 -0.62 0.10 .. ", &
type_of_var=real_t, n_var=-1)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_ENERGY", &
description="Upper bounds of the energy ranges of interest.", &
usage="MAX_ENERGY -0.81 -0.43 0.22 .. ", &
type_of_var=real_t, n_var=-1)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
END SUBROUTINE create_chebyshev_section
! **************************************************************************************************
!> \brief creates the curvy_steps section in linear scaling scf
!> \param section ...
!> \author Florian Schiffmann [2012-10]
! **************************************************************************************************
SUBROUTINE create_ls_curvy_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="CURVY_STEPS", &
description="Specifies the parameters of the linear scaling SCF routines", &
n_keywords=24, n_subsections=3, repeats=.FALSE., &
citations=(/Shao2003/))
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="LINE_SEARCH", &
description="Line serch type used in the curvy_setp optimization.", &
usage="LINE Search 3POINT", default_i_val=ls_scf_line_search_3point, &
enum_c_vals=s2a("3POINT", "3POINT_2D"), &
enum_desc=s2a("Performs a three point line search", &
"Only for spin unrestricted calcualtions. Separate step sizes for alpha and beta spin"// &
" using a fit to a 2D parabolic function"), &
enum_i_vals=(/ls_scf_line_search_3point, ls_scf_line_search_3point_2d/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="N_BCH_HISTORY", &
description="Number of stored matrices in the Baker-Campbell-Hausdorff series. "// &
"Reduces the BCH evaluation during line search but can be memory intense. ", &
usage="N_BCH_HISTORY 5", &
default_i_val=7)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MIN_HESSIAN_SHIFT", &
description="Minimal eigenvalue shift for the Hessian in the Newton iteration."// &
" Useful for small band gap systems (0.5-1.0 recommended). ", &
usage="MIN_HESSIAN_SHIFT 0.0", default_r_val=0.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="FILTER_FACTOR", &
description="Allows to set a separate EPS_FILTER in the newton iterations."// &
" The new EPS is EPS_FILTER*FILTER_FACTOR.", &
usage="FILTER_FACTOR 10.0", default_r_val=1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="FILTER_FACTOR_SCALE", &
description="Allows for dynamic EPS_FILTER. Updates the filter factor every SCF-Newton "// &
"step by FILTER_FACTOR=FILTER_FACTOR*FILTER_FACTOR_SCALE", &
usage="FILTER_FACTOR_SCALE 0.5", default_r_val=1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MIN_FILTER", &
description="Lowest EPS_FILTER in dynamic filtering. Given as multiple of EPS_FILTER:"// &
" EPS_FILTER_MIN=EPS_FILTER*MIN_FILTER", &
usage="FILTER_FACTOR 1.0", default_r_val=1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_ls_curvy_section
! **************************************************************************************************
!> \brief creates the PEXSI library subsection of the linear scaling section.
!> \param section ...
!> \par History
!> 11.2014 created [Patrick Seewald]
!> \author Patrick Seewald
! **************************************************************************************************
SUBROUTINE create_pexsi_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="PEXSI", &
description="Specifies the parameters of the PEXSI library. The density matrix is calculated "// &
"with PEXSI if PURIFICATION_METHOD (in LS_SCF section) is set to PEXSI. "// &
"The computational cost of PEXSI is at most quadratically scaling w.r.t. the system size "// &
"and PEXSI is applicable to insulating and metallic systems. The value of EPS_PGF_ORB "// &
"(in QS input section) defines the sparsity of the matrices sent to PEXSI and EPS_FILTER "// &
"is overwritten with 0.", &
n_keywords=17, repeats=.FALSE., citations=(/Lin2009, Lin2013/))
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="TEMPERATURE", &
description="Electronic temperature", &
default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
unit_str="K")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="GAP", &
description="Spectral gap. Note: This can be set to be 0 in most cases.", &
default_r_val=0.0_dp, unit_str="hartree")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="NUM_POLE", &
description="Number of terms in the pole expansion (should be even).", &
default_i_val=64)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="IS_INERTIA_COUNT", &
description="Whether inertia counting is used each time the DFT driver "// &
"of PEXSI is invoked. If FALSE, inertia counting is still used in the "// &
"first SCF iteration.", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_PEXSI_ITER", &
description="Maximum number of PEXSI iterations after each inertia counting procedure.", &
default_i_val=5)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MU_MIN_0", &
description="Initial guess of lower bound for mu.", &
default_r_val=-5.0_dp, unit_str="hartree")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MU_MAX_0", &
description="Initial guess of upper bound for mu.", &
default_r_val=5.0_dp, unit_str="hartree")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MU_INERTIA_TOLERANCE", &
description="Stopping criterion in terms of the chemical potential for the "// &
"inertia counting procedure.", &
default_r_val=0.01_dp, unit_str="hartree")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MU_INERTIA_EXPANSION", &
description="If the chemical potential is not in the initial interval, "// &
"the interval is expanded by MU_INERTIA_EXPANSION.", &
default_r_val=0.15_dp, unit_str="hartree")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MU_PEXSI_SAFE_GUARD", &
description="Safe guard criterion in terms of the chemical potential to "// &
"reinvoke the inertia counting procedure.", &
default_r_val=0.01_dp, unit_str="hartree")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="NUM_ELECTRON_PEXSI_TOLERANCE", &
description="Stopping criterion of the PEXSI iteration in terms of "// &
"The number of electrons compared to the exact number of electrons. "// &
"This threshold is the target tolerance applied at convergence of SCF.", &
default_r_val=0.1_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="NUM_ELECTRON_INITIAL_TOLERANCE", &
description="The same as NUM_ELECTRON_PEXSI_TOLERANCE but applied in the first SCF steps. "// &
"If set to a value smaller than NUM_ELECTRON_PEXSI_TOLERANCE, it is overwritten with "// &
"NUM_ELECTRON_PEXSI_TOLERANCE (default). If set to a value larger than "// &
"NUM_ELECTRON_PEXSI_TOLERANCE, the PEXSI tolerance in number of electrons is set adaptively "// &
"according to the SCF convergence error of the previous SCF step. This reduces the number "// &
"of PEXSI iterations in the first SCF steps but leads to at least one more SCF step.", &
default_r_val=0.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ORDERING", &
description="Ordering strategy for factorization and selected inversion.", &
enum_c_vals=s2a("PARALLEL", "SEQUENTIAL", "MULTIPLE_MINIMUM_DEGREE"), &
enum_desc=s2a("Parallel ordering using ParMETIS/PT-SCOTCH (PARMETIS option in SuperLU_DIST)", &
"Sequential ordering using METIS (METIS_AT_PLUS_A option in SuperLU_DIST)", &
"Multiple minimum degree ordering (MMD_AT_PLUS_A option in SuperLU_DIST)"), &
enum_i_vals=(/0, 1, 2/), default_i_val=0)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ROW_ORDERING", &
description="row permutation strategy for factorization and selected inversion.", &
enum_c_vals=s2a("NOROWPERM", "LARGEDIAG"), &
enum_desc=s2a("No row permutation (NOROWPERM option in SuperLU_DIST)", &
"Make diagonal entry larger than off diagonal (LargeDiag option in SuperLU_DIST)"), &
enum_i_vals=(/0, 1/), default_i_val=0)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="NP_SYMB_FACT", &
description="Number of processors for PARMETIS/PT-SCOTCH. Only used if ORDERING is set to PARALLEL. "// &
"If 0, the number of processors for PARMETIS/PT-SCOTCH will be set equal to the number of "// &
"MPI ranks per pole. Note: if more than one processor is used, a segmentation fault may occur in the "// &
"symbolic factorization phase.", &
default_i_val=1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="VERBOSITY", &
description="The level of output information.", &
enum_c_vals=s2a("SILENT", "BASIC", "DETAILED"), &
enum_i_vals=(/0, 1, 2/), default_i_val=1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MIN_RANKS_PER_POLE", &
description="The minimum number of processors used for each pole. The real "// &
"number of processors per pole is the smallest number greater or equal to "// &
"MIN_RANKS_PER_POLE that divides MPI size without remainder. For efficiency, MIN_RANKS_PER_POLE "// &
"should be a small numbers (limited by the available memory).", &
default_i_val=64)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CSR_SCREENING", &
description="Whether distance screening should be applied to improve sparsity of CSR matrices.", &
default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_pexsi_section
END MODULE input_cp2k_ls