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Use default Hessian restart file name if no name is specified

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This commit is contained in:
Matthias Krack 2024-11-05 16:28:39 +01:00
parent 7a48e47ee1
commit 27a2d10681
1 changed files with 14 additions and 1 deletions
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15
src/motion/bfgs_optimizer.F
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@ -150,6 +150,7 @@ CONTAINS
conv = .FALSE.
rat = 0.0_dp
wildcard = " BFGS"
hes_filename = ""
! Stop if not yet implemented
SELECT CASE (gopt_env%type_id)
@ -307,8 +308,20 @@ CONTAINS
IF (((its - iter_nr) == 1) .AND. hesrest) THEN
IF (ionode) THEN
CALL section_vals_val_get(geo_section, "BFGS%RESTART_FILE_NAME", c_val=hes_filename)
CALL open_file(file_name=hes_filename, file_status="OLD", &
IF (LEN_TRIM(hes_filename) == 0) THEN
! Set default Hessian restart file name if no file name is defined
hes_filename = TRIM(logger%iter_info%project_name)//"-BFGS.Hessian"
END IF
IF (output_unit > 0) THEN
WRITE (UNIT=output_unit, FMT="(/,T2,A)") &
"BFGS| Checking for Hessian restart file <"//TRIM(ADJUSTL(hes_filename))//">"
END IF
CALL open_file(file_name=TRIM(hes_filename), file_status="OLD", &
file_form="UNFORMATTED", file_action="READ", unit_number=hesunit_read)
IF (output_unit > 0) THEN
WRITE (UNIT=output_unit, FMT="(T2,A)") &
"BFGS| Hessian restart file read"
END IF
END IF
CALL cp_fm_read_unformatted(hess_mat, hesunit_read)
IF (ionode) CALL close_file(unit_number=hesunit_read)