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Revise some abort messages and fix an extxyz format (#5107)

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HE Zilong 2026-04-27 23:00:01 +08:00 • committed by GitHub
parent 300cfa0c23
commit cacd179657
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6 changed files with 27 additions and 17 deletions
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2
src/cell_methods.F
View file

@ -495,7 +495,7 @@ CONTAINS
CASE (use_perd_none)
cell%perd = [0, 0, 0]
CASE DEFAULT
CPABORT("")
CPABORT("Invalid or not yet implemented cell periodicity")
END SELECT
! Load requested cell symmetry

2
src/motion/cell_opt.F
View file

@ -137,7 +137,7 @@ CONTAINS
CALL geoopt_cg(force_env, gopt_param, globenv, &
geo_section, gopt_env, x0)
CASE DEFAULT
CPABORT("")
CPABORT("Invalid or not yet implemented method for optimization")
END SELECT
END SUBROUTINE cp_cell_opt_low

2
src/motion/geo_opt.F
View file

@ -177,7 +177,7 @@ CONTAINS
CALL geoopt_cg(force_env, gopt_param, globenv, &
geo_section, gopt_env, x0)
CASE DEFAULT
CPABORT("")
CPABORT("Invalid or not yet implemented method for optimization")
END SELECT
END SUBROUTINE cp_geo_opt_low

31
src/motion/gopt_f77_methods.F
View file

@ -183,8 +183,10 @@ SUBROUTINE cp_eval_at(gopt_env, x, f, gradient, master, &
! Check for VIRIAL
IF (.NOT. virial%pv_availability) &
CALL cp_abort(__LOCATION__, &
"Cell optimization requested but FORCE_EVAL%STRESS_TENSOR was not defined! "// &
"Activate the evaluation of the stress tensor for cell optimization!")
"For a cell optimization task with CELL_OPT/TYPE "// &
"DIRECT_CELL_OPT, the FORCE_EVAL/STRESS_TENSOR "// &
"keyword MUST be defined in the input file for the "// &
"evaluation of the stress tensor, but none is found!")
IF (gopt_env%cell_env%keep_volume) THEN
nparticle = force_env_get_nparticle(gopt_env%force_env)
SELECT CASE (gopt_env%cell_method_id)
@ -267,7 +269,11 @@ SUBROUTINE cp_eval_at(gopt_env, x, f, gradient, master, &
CALL section_vals_get(work, explicit=explicit)
IF (.NOT. explicit) &
CALL cp_abort(__LOCATION__, &
"Cell optimization at 0K was requested. GEO_OPT section MUST be provided in the input file!")
"For a cell optimization task with CELL_OPT/TYPE "// &
"GEO_OPT, besides the MOTION/CELL_OPT section, the "// &
"MOTION/GEO_OPT section MUST also be provided in "// &
"the input file for the evaluation of the stress "// &
"tensor, but none is found!")
! Perform a geometry optimization
CALL gopt_new_logger_create(new_logger, gopt_env%force_env%root_section, para_env, &
project_name, id_run=geo_opt_run)
@ -280,14 +286,18 @@ SUBROUTINE cp_eval_at(gopt_env, x, f, gradient, master, &
avgs_section => section_vals_get_subs_vals(work, "AVERAGES")
CALL section_vals_get(work, explicit=explicit)
IF (.NOT. explicit) &
CALL cp_abort( &
__LOCATION__, &
"Cell optimization at finite temperature was requested. MD section MUST be provided in the input file!")
CALL cp_abort(__LOCATION__, &
"For a cell optimization task with CELL_OPT/TYPE MD, "// &
"besides the MOTION/CELL_OPT section, the MOTION/MD "// &
"section MUST also be provided in the input file for "// &
"the evaluation of the stress tensor, but none is found!")
! Only NVT ensemble is allowed..
CALL section_vals_val_get(gopt_env%motion_section, "MD%ENSEMBLE", i_val=ensemble)
IF (ensemble /= nvt_ensemble) &
CALL cp_abort(__LOCATION__, &
"Cell optimization at finite temperature requires the NVT MD ensemble!")
"For a cell optimization task with CELL_OPT/TYPE MD, "// &
"the MOTION/MD/ENSEMBLE keyword MUST be set to NVT "// &
"and any other choice of ensemble is not supported!")
! Perform a molecular dynamics
CALL gopt_new_logger_create(new_logger, gopt_env%force_env%root_section, para_env, &
project_name, id_run=mol_dyn_run)
@ -299,7 +309,8 @@ SUBROUTINE cp_eval_at(gopt_env, x, f, gradient, master, &
virial_avg = averages%virial
CALL release_averages(averages)
CASE DEFAULT
CPABORT("")
! Should never reach this point
CPABORT("Invalid or not yet implemented type of cell optimization")
END SELECT
CALL cp_rm_default_logger()
CALL gopt_new_logger_release(new_logger, gopt_env%force_env%root_section, para_env, project_name, &
@ -338,7 +349,7 @@ SUBROUTINE cp_eval_at(gopt_env, x, f, gradient, master, &
END IF
END BLOCK
CASE DEFAULT
CPABORT("")
CPABORT("Invalid or not yet implemented type of cell optimization")
END SELECT
CASE (default_shellcore_method_id)
idg = 0
@ -377,7 +388,7 @@ SUBROUTINE cp_eval_at(gopt_env, x, f, gradient, master, &
END IF
END IF
CASE DEFAULT
CPABORT("")
CPABORT("Invalid or not yet implemented type of optimization")
END SELECT
CALL timestop(handle)

4
src/motion/gopt_f_methods.F
View file

@ -147,10 +147,10 @@ CONTAINS
END DO
END DO
CASE DEFAULT
CPABORT("")
CPABORT("Invalid or not yet implemented type of cell optimization")
END SELECT
CASE DEFAULT
CPABORT("")
CPABORT("Invalid or not yet implemented type of optimization")
END SELECT
END SUBROUTINE gopt_f_create_x0

3
tests/QS/regtest-gpw-9/h2o_ext.xyz
View file

@ -1,6 +1,5 @@
3
Lattice="10.58 0.00 0.00 0.00 10.58 0.00 0.00 0.00 10.58" Properties="species:S:1:pos:R:3"
Lattice="10.58 0.00 0.00 0.00 10.58 0.00 0.00 0.00 10.58" Properties=species:S:1:pos:R:3
O 0.000000 0.000000 0.119040
H 0.000000 0.768000 -0.476160
H 0.000000 -0.768000 -0.476160