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Motion: Add citation for BFGS model Hessian (#5286)

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Ole Schütt 2026-05-26 00:10:40 +02:00 • committed by GitHub
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4 changed files with 24 additions and 8 deletions
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4
docs/methods/optimization/geometry_and_cell_opt.md
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@ -145,7 +145,9 @@ trust radius for quasi-Newton methods and the line-search settings for conjugate
the optimization takes overly large steps, oscillates, or becomes unstable, the
[TRUST_RADIUS](#CP2K_INPUT.MOTION.GEO_OPT.BFGS.TRUST_RADIUS) in the `BFGS` subsection is often the
first parameter to reduce. A smaller trust radius makes the optimization more conservative; an
excessively small value can make convergence slow.
excessively small value can make convergence slow. The number of required iterations can often be
reduced by enabling the [USE_MODEL_HESSIAN](#CP2K_INPUT.MOTION.GEO_OPT.BFGS.USE_MODEL_HESSIAN)
option.
- `LBFGS` is the limited-memory variant and is usually more suitable for large systems where storing
a full approximate Hessian would be expensive. It also has a
[TRUST_RADIUS](#CP2K_INPUT.MOTION.GEO_OPT.LBFGS.TRUST_RADIUS) control. This can be useful for

15
src/common/bibliography.F
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@ -96,7 +96,7 @@ MODULE bibliography
Hanasaki2025, Tan2025, Broyden1965, Johnson1988, Kerker1981, &
FuHo1983, MethfesselPaxton1989, Marzari1999, dosSantos2023, Mermin1965, &
KuhneHeskeProdan2020, Schreder2021, Schreder2024_1, Schreder2024_2, &
Shiga2022
Shiga2022, Lindh1995
CONTAINS
@ -2055,6 +2055,7 @@ CONTAINS
"the restricted subspace approximation", &
source="Phys. Chem. Chem. Phys.", volume="23", pages="1835-1848", &
year=2021, doi="10.1039/d0cp04726k")
CALL add_reference(key=Shiga2022, &
authors=s2a("M. Shiga"), &
title="Path integral Brownian chain molecular dynamics: A simple approximation "// &
@ -2149,7 +2150,7 @@ CONTAINS
year=2023, doi="10.1103/PhysRevB.107.195122")
CALL add_reference(key=Schreder2021, &
authors=s2a("L. Schreder, S. Luber"), &
authors=s2a("L. Schreder", "S. Luber"), &
title="Local approaches for electric dipole moments in periodic "// &
"systems and their application to real-time time-dependent density "// &
"functional theory", &
@ -2157,19 +2158,25 @@ CONTAINS
year=2021, doi="10.1063/5.0058793")
CALL add_reference(key=Schreder2024_1, &
authors=s2a("L. Schreder, S. Luber"), &
authors=s2a("L. Schreder", "S. Luber"), &
title="Chiral Spectroscopy of Bulk Systems with Propagated Localized "// &
"Orbitals", &
source="J. Chem. Theory Comput.", volume="20", pages="3894", &
year=2024, doi="10.1021/acs.jctc.4c00235")
CALL add_reference(key=Schreder2024_2, &
authors=s2a("L. Schreder, S. Luber"), &
authors=s2a("L. Schreder", "S. Luber"), &
title="Propagated (fragment) Pipek–Mezey Wannier functions in "// &
"real-time time-dependent density functional theory", &
source="J. Chem. Phys.", volume="160", pages="214117", &
year=2024, doi="10.1063/5.0203442")
CALL add_reference(key=Lindh1995, &
authors=s2a("R. Lindh", "A. Bernhardsson", "G. Karlström", "P.-Å. Malmqvist"), &
title="On the use of a Hessian model function in molecular geometry optimizations", &
source="Chem. Phys. Lett.", volume="241", pages="423-428", &
year=1995, doi="10.1016/0009-2614(95)00646-L")
END SUBROUTINE add_all_references
END MODULE bibliography

9
src/motion/bfgs_optimizer.F
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@ -77,6 +77,9 @@ MODULE bfgs_optimizer
spgr_apply_rotations_coord, &
spgr_apply_rotations_force
USE space_groups_types, ONLY: spgr_type
USE bibliography, ONLY: Lindh1995, &
cite_reference
#include "../base/base_uses.f90"
IMPLICIT NONE
@ -1017,12 +1020,12 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE write_bfgs_hessian
! **************************************************************************************************
! **************************************************************************************************
!> \brief ...
!> \brief Constructs model Hessian as described in https://doi.org/10.1016/0009-2614(95)00646-L.
!> \param force_env ...
!> \param hess_mat ...
!> \author Florian Schiffmann
! **************************************************************************************************
SUBROUTINE construct_initial_hess(force_env, hess_mat)
@ -1042,6 +1045,8 @@ CONTAINS
TYPE(cp_subsys_type), POINTER :: subsys
TYPE(particle_list_type), POINTER :: particles
CALL cite_reference(Lindh1995)
CALL force_env_get(force_env=force_env, subsys=subsys, cell=cell)
CALL cp_subsys_get(subsys, &
particles=particles)

4
src/start/input_cp2k_motion.F
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@ -19,7 +19,8 @@ MODULE input_cp2k_motion
Ceriotti2014, &
Henkelman1999, &
Henkelman2014, &
Kapil2016
Kapil2016, &
Lindh1995
USE cp_output_handling, ONLY: add_last_numeric, &
cp_print_key_section_create, &
debug_print_level, &
@ -1281,6 +1282,7 @@ CONTAINS
description="Uses a model Hessian as initial guess instead of a unit matrix."// &
" Should lead in general to improved convergence might be switched off for exotic cases", &
usage="USE_MODEL_HESSIAN", &
citations=[Lindh1995], &
default_l_val=use_model_hessian, lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)