scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Cleanup of bfgs initialization

This commit is contained in:
Paolo Giannozzi 2020-12-28 10:51:18 +01:00
parent 1c652330a8
commit 4a903e7068
2 changed files with 35 additions and 26 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

44
Modules/bfgs_module.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2003-2010 Quantum ESPRESSO group
! Copyright (C) 2003-2020 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -29,6 +29,7 @@ MODULE bfgs_module
! ... Modified for variable-cell-shape relaxation ( 2007-2008 ) by
! ... Javier Antonio Montoya, Lorenzo Paulatto and Stefano de Gironcoli
! ... Re-analyzed by Stefano de Gironcoli ( 2010 )
! ... FCP case added by Minoru Otani and collaborators (2020)
!
! ... references :
!
@ -56,13 +57,7 @@ MODULE bfgs_module
!
! ... public methods
!
PUBLIC :: bfgs, terminate_bfgs, bfgs_get_n_iter
!
! ... public variables
!
PUBLIC :: bfgs_ndim, &
trust_radius_ini, trust_radius_min, trust_radius_max, &
w_1, w_2
PUBLIC :: bfgs, init_bfgs, terminate_bfgs, bfgs_get_n_iter
!
! ... global module variables
!
@ -101,12 +96,10 @@ MODULE bfgs_module
LOGICAL :: &
conv_bfgs = .FALSE. ! .TRUE. when bfgs convergence has been achieved
!
! ... default values for the following variables are set in
! ... Modules/read_namelist.f90 (SUBROUTINE ions_defaults)
! ... default values for bfgs_ndim, trust_radius_max, trust_radius_min,
! ... trust_radius_ini, w_1, w_2, are set in Modules/read_namelist.f90
! ... (SUBROUTINE ions_defaults) and can be assigned in the input
!
! ... Note that trust_radius_max, trust_radius_min, trust_radius_ini,
! ... w_1, w_2, bfgs_ndim have a default value, but can also be assigned
! ... in the input.
!
INTEGER :: &
bfgs_ndim ! dimension of the subspace for GDIIS
@ -124,6 +117,31 @@ MODULE bfgs_module
CONTAINS
!
!------------------------------------------------------------------------
SUBROUTINE init_bfgs( bfgs_ndim_, trust_radius_max_, trust_radius_min_,&
trust_radius_ini_, w_1_, W_2_)
!------------------------------------------------------------------------
!
! ... set values for several parameters of the algorithm
!
INTEGER, INTENT(IN) :: &
bfgs_ndim_
REAL(DP), INTENT(IN) :: &
trust_radius_ini_, &
trust_radius_min_, &
trust_radius_max_, &
w_1_, &
w_2_
!
bfgs_ndim = bfgs_ndim_
trust_radius_max = trust_radius_max_
trust_radius_min = trust_radius_min_
trust_radius_ini = trust_radius_ini_
w_1 = w_1_
w_2 = w_2_
!
END SUBROUTINE init_bfgs
!------------------------------------------------------------------------
!
SUBROUTINE bfgs( pos_in, h, nelec, energy, grad_in, fcell, felec, scratch, stdout,&
energy_thr, grad_thr, cell_thr, fcp_thr, energy_error, grad_error, &
cell_error, fcp_error, lmovecell, lfcp, fcp_cap, &

17
PW/src/input.f90
View File

@ -190,12 +190,8 @@ SUBROUTINE iosys()
USE symm_base, ONLY : no_t_rev_ => no_t_rev, nofrac, allfrac, &
nosym_ => nosym, nosym_evc_=> nosym_evc
!
USE bfgs_module, ONLY : bfgs_ndim_ => bfgs_ndim, &
trust_radius_max_ => trust_radius_max, &
trust_radius_min_ => trust_radius_min, &
trust_radius_ini_ => trust_radius_ini, &
w_1_ => w_1, &
w_2_ => w_2
USE bfgs_module, ONLY : init_bfgs
!
USE wannier_new, ONLY : use_wannier_ => use_wannier, &
use_energy_int_ => use_energy_int, &
nwan_ => nwan, &
@ -1312,15 +1308,10 @@ SUBROUTINE iosys()
nwan_ = nwan
print_wannier_coeff_ = print_wannier_coeff
!
!
! ... BFGS specific
!
bfgs_ndim_ = bfgs_ndim
trust_radius_max_ = trust_radius_max
trust_radius_min_ = trust_radius_min
trust_radius_ini_ = trust_radius_ini
w_1_ = w_1
w_2_ = w_2
CALL init_bfgs( bfgs_ndim, trust_radius_max, trust_radius_min, &
trust_radius_ini, w_1, w_2 )
!
IF (trim(occupations) /= 'from_input') one_atom_occupations_=.false.
!