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Initalization of bfgs simplified

This commit is contained in:
Paolo Giannozzi 2020-12-28 18:56:42 +01:00
parent d8ce9d61fe
commit 43efc5bc00
3 changed files with 18 additions and 21 deletions
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31
Modules/bfgs_module.f90
View File

@ -100,7 +100,8 @@ MODULE bfgs_module
! ... trust_radius_ini, w_1, w_2, are set in Modules/read_namelist.f90
! ... (SUBROUTINE ions_defaults) and can be assigned in the input
!
!
INTEGER :: &
stdout ! standard output for writing
INTEGER :: &
bfgs_ndim ! dimension of the subspace for GDIIS
! fixed to 1 for standard BFGS algorithm
@ -117,13 +118,14 @@ MODULE bfgs_module
CONTAINS
!
!------------------------------------------------------------------------
SUBROUTINE init_bfgs( bfgs_ndim_, trust_radius_max_, trust_radius_min_,&
trust_radius_ini_, w_1_, W_2_)
SUBROUTINE init_bfgs( stdout_, 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) :: &
stdout_, &
bfgs_ndim_
REAL(DP), INTENT(IN) :: &
trust_radius_ini_, &
@ -132,6 +134,7 @@ CONTAINS
w_1_, &
w_2_
!
stdout = stdout_
bfgs_ndim = bfgs_ndim_
trust_radius_max = trust_radius_max_
trust_radius_min = trust_radius_min_
@ -142,7 +145,7 @@ CONTAINS
END SUBROUTINE init_bfgs
!------------------------------------------------------------------------
!
SUBROUTINE bfgs( pos_in, h, nelec, energy, grad_in, fcell, felec, scratch, stdout,&
SUBROUTINE bfgs( pos_in, h, nelec, energy, grad_in, fcell, felec, scratch, &
energy_thr, grad_thr, cell_thr, fcp_thr, energy_error, grad_error, &
cell_error, fcp_error, lmovecell, lfcp, fcp_cap, &
step_accepted, stop_bfgs, istep )
@ -154,7 +157,6 @@ CONTAINS
! energy : energy of the system ( V(x) )
! grad : vector containing 3N components of grad( V(x) )
! scratch : scratch directory
! stdout : unit for standard output
! energy_thr : treshold on energy difference for BFGS convergence
! grad_thr : treshold on grad difference for BFGS convergence
! the largest component of grad( V(x) ) is considered
@ -177,7 +179,6 @@ CONTAINS
REAL(DP), INTENT(INOUT) :: fcell(3,3)
REAL(DP), INTENT(INOUT) :: felec ! force on FCP
CHARACTER(LEN=*), INTENT(IN) :: scratch
INTEGER, INTENT(IN) :: stdout
REAL(DP), INTENT(IN) :: energy_thr, grad_thr, cell_thr, fcp_thr
LOGICAL, INTENT(IN) :: lmovecell
LOGICAL, INTENT(IN) :: lfcp ! include FCP, or not ?
@ -269,7 +270,7 @@ CONTAINS
IF ( lmovecell ) fname="enthalpy"
IF ( lfcp ) fname = "grand-" // TRIM(fname)
!
CALL read_bfgs_file( pos, grad, energy, scratch, n, lfcp, fcp_cap, stdout )
CALL read_bfgs_file( pos, grad, energy, scratch, n, lfcp, fcp_cap )
!
scf_iter = scf_iter + 1
istep = scf_iter
@ -440,7 +441,7 @@ CONTAINS
!
CALL check_wolfe_conditions( lwolfe, energy, grad )
!
CALL update_inverse_hessian( pos, grad, n, lfcp, fcp_cap, stdout )
CALL update_inverse_hessian( pos, grad, n, lfcp, fcp_cap )
!
END IF
! compute new search direction and store NR step length
@ -482,7 +483,7 @@ CONTAINS
!
ELSE
!
CALL compute_trust_radius( lwolfe, energy, grad, n, lfcp, fcp_cap, stdout )
CALL compute_trust_radius( lwolfe, energy, grad, n, lfcp, fcp_cap )
!
END IF
!
@ -670,7 +671,7 @@ CONTAINS
END SUBROUTINE reset_bfgs
!
!------------------------------------------------------------------------
SUBROUTINE read_bfgs_file( pos, grad, energy, scratch, n, lfcp, fcp_cap, stdout )
SUBROUTINE read_bfgs_file( pos, grad, energy, scratch, n, lfcp, fcp_cap )
!------------------------------------------------------------------------
!
IMPLICIT NONE
@ -681,7 +682,6 @@ CONTAINS
INTEGER, INTENT(IN) :: n
LOGICAL, INTENT(IN) :: lfcp
REAL(DP), INTENT(IN) :: fcp_cap
INTEGER, INTENT(IN) :: stdout
REAL(DP), INTENT(INOUT) :: energy
!
CHARACTER(LEN=256) :: bfgs_file
@ -798,7 +798,7 @@ CONTAINS
END SUBROUTINE write_bfgs_file
!
!------------------------------------------------------------------------
SUBROUTINE update_inverse_hessian( pos, grad, n, lfcp, fcp_cap, stdout )
SUBROUTINE update_inverse_hessian( pos, grad, n, lfcp, fcp_cap )
!------------------------------------------------------------------------
!
IMPLICIT NONE
@ -808,7 +808,6 @@ CONTAINS
INTEGER, INTENT(IN) :: n
LOGICAL, INTENT(IN) :: lfcp
REAL(DP), INTENT(IN) :: fcp_cap
INTEGER, INTENT(IN) :: stdout
INTEGER :: info
!
REAL(DP), ALLOCATABLE :: y(:), s(:)
@ -927,7 +926,7 @@ CONTAINS
END FUNCTION gradient_wolfe_condition
!
!------------------------------------------------------------------------
SUBROUTINE compute_trust_radius( lwolfe, energy, grad, n, lfcp, fcp_cap, stdout )
SUBROUTINE compute_trust_radius( lwolfe, energy, grad, n, lfcp, fcp_cap )
!-----------------------------------------------------------------------
!
IMPLICIT NONE
@ -938,7 +937,6 @@ CONTAINS
INTEGER, INTENT(IN) :: n
LOGICAL, INTENT(IN) :: lfcp
REAL(DP), INTENT(IN) :: fcp_cap
INTEGER, INTENT(IN) :: stdout
!
REAL(DP) :: a
LOGICAL :: ltest
@ -1037,7 +1035,7 @@ CONTAINS
!
!------------------------------------------------------------------------
SUBROUTINE terminate_bfgs( energy, energy_thr, grad_thr, cell_thr, fcp_thr, &
lmovecell, lfcp, stdout, scratch )
lmovecell, lfcp, scratch )
!------------------------------------------------------------------------
!
USE io_files, ONLY : delete_if_present
@ -1045,7 +1043,6 @@ CONTAINS
IMPLICIT NONE
REAL(DP), INTENT(IN) :: energy, energy_thr, grad_thr, cell_thr, fcp_thr
LOGICAL, INTENT(IN) :: lmovecell, lfcp
INTEGER, INTENT(IN) :: stdout
CHARACTER(LEN=*), INTENT(IN) :: scratch
!
IF ( conv_bfgs ) THEN

2
PW/src/input.f90
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@ -1310,7 +1310,7 @@ SUBROUTINE iosys()
!
! ... BFGS specific
!
CALL init_bfgs( bfgs_ndim, trust_radius_max, trust_radius_min, &
CALL init_bfgs( stdout, bfgs_ndim, trust_radius_max, trust_radius_min, &
trust_radius_ini, w_1, w_2 )
!
IF (trim(occupations) /= 'from_input') one_atom_occupations_=.false.

6
PW/src/move_ions.f90
View File

@ -117,7 +117,7 @@ SUBROUTINE move_ions( idone, ions_status )
!
IF ( ANY( if_pos(:,:) == 1 ) .OR. lmovecell .OR. lfcp ) THEN
!
CALL bfgs( pos, h, relec, etot, grad, fcell, felec, tmp_dir, stdout, epse, &
CALL bfgs( pos, h, relec, etot, grad, fcell, felec, tmp_dir, epse, &
epsf, epsp1, fcp_eps, energy_error, gradient_error, cell_error, fcp_error, &
lmovecell, lfcp, capacitance, step_accepted, conv_ions, istep )
!
@ -197,7 +197,7 @@ SUBROUTINE move_ions( idone, ions_status )
IF ( ANY( if_pos(:,:) == 1 ) .OR. lmovecell .OR. lfcp ) THEN
!
CALL terminate_bfgs ( etot, epse, epsf, epsp, fcp_eps, &
lmovecell, lfcp, stdout, tmp_dir )
lmovecell, lfcp, tmp_dir )
!
END IF
!
@ -206,7 +206,7 @@ SUBROUTINE move_ions( idone, ions_status )
ELSEIF ( idone == nstep ) THEN
!
CALL terminate_bfgs( etot, epse, epsf, epsp, fcp_eps, &
lmovecell, lfcp, stdout, tmp_dir )
lmovecell, lfcp, tmp_dir )
!
ELSE
!