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Input Description Change (Vedran Miletic)
svn-origin-rev: 15378
1 parent 75ec77a commit ed0bd0f

9 files changed

Lines changed: 45 additions & 39 deletions

‎src/common/cp_iter_types.F‎

Lines changed: 5 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -49,18 +49,18 @@ MODULE cp_iter_types
4949
"Iteration level for __ROOT__ (fictitious iteration level) ",&
5050
"Iteration level for an ENERGY/ENERGY_FORCE calculation. ",&
5151
"Iteration level for POWELL based optimization steps. ",&
52-
"Iteration level for the SCF Steps. ",&
53-
"Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps. ",&
52+
"Iteration level for the SCF steps. ",&
53+
"Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF steps. ",&
5454
"Iteration level for the MD steps. ",&
5555
"Iteration level for the METADYNAMICS steps (number of hills added). ",&
5656
"Iteration level for the Geometry optimization steps. ",&
57-
"Iteration level for the Rotational optimization steps in the Dimer Calculation.",&
57+
"Iteration level for the Rotational optimization steps in the Dimer calculation.",&
5858
"Iteration level for the Cell optimization steps. ",&
59-
"Iteration level for the Band Calculation Steps ",&
59+
"Iteration level for the BAND calculation steps ",&
6060
"Iteration level for the Energy Perturbation (EP) linear solver ",&
6161
"Iteration level for the solution of the coefficients of the splines ",&
6262
"Iteration level for the evaluation of the Replica Environment ",&
63-
"Iteration level for the Basis Set Superposition Error (BSSE) Calculation ",&
63+
"Iteration level for the Basis Set Superposition Error (BSSE) calculation ",&
6464
"Iteration level for the Shell-Core distances optimization steps "/)
6565

6666
! *****************************************************************************

‎src/input_cp2k_colvar.F‎

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -1184,14 +1184,14 @@ SUBROUTINE create_colvar_u_section(section,error)
11841184
CALL keyword_release(keyword,error=error)
11851185

11861186
CALL keyword_create(keyword, name="DX",&
1187-
description="Parameter used for computing the derivative with the Ridders method.",&
1187+
description="Parameter used for computing the derivative with the Ridders' method.",&
11881188
usage="DX <REAL>", default_r_val=0.1_dp, unit_str="bohr", error=error)
11891189
CALL section_add_keyword(subsection,keyword,error=error)
11901190
CALL keyword_release(keyword,error=error)
11911191

11921192
CALL keyword_create(keyword, name="ERROR_LIMIT",&
11931193
description="Checks that the error in computing the derivative is not larger than "//&
1194-
"the value set. In case prints a warning message.",&
1194+
"the value set; in case error is larger a warning message is printed.",&
11951195
usage="ERROR_LIMIT <REAL>", default_r_val=1.0E-12_dp, error=error)
11961196
CALL section_add_keyword(subsection,keyword,error=error)
11971197
CALL keyword_release(keyword,error=error)
@@ -1989,14 +1989,14 @@ SUBROUTINE create_colvar_comb_section(section,error)
19891989
19901990
CALL keyword_create(keyword, name="DX",&
19911991
description="Parameter used for computing the derivative of the combination "//&
1992-
"of COLVARs with the Ridders method.",&
1992+
"of COLVARs with the Ridders' method.",&
19931993
usage="DX <REAL>", default_r_val=0.1_dp, unit_str="bohr", error=error)
19941994
CALL section_add_keyword(section,keyword,error=error)
19951995
CALL keyword_release(keyword,error=error)
19961996
19971997
CALL keyword_create(keyword, name="ERROR_LIMIT",&
19981998
description="Checks that the error in computing the derivative is not larger than "//&
1999-
"the value set. In case prints a warning message.",&
1999+
"the value set; in case error is larger a warning message is printed.",&
20002000
usage="ERROR_LIMIT <REAL>", default_r_val=1.0E-12_dp, error=error)
20012001
CALL section_add_keyword(section,keyword,error=error)
20022002
CALL keyword_release(keyword,error=error)

‎src/input_cp2k_eip.F‎

Lines changed: 3 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -77,6 +77,9 @@ SUBROUTINE create_eip_section(section, error)
7777
n_var=1, repeats=.FALSE., variants=(/"EIP-MODEL"/), &
7878
enum_c_vals=s2a("BAZANT", "EDIP", "LENOSKY"), &
7979
enum_i_vals=(/use_bazant_eip, use_bazant_eip, use_lenosky_eip/), &
80+
enum_desc=s2a("Bazant potentials",&
81+
"Environment-Dependent Interatomic Potential",&
82+
"Lenosky potentials"),&
8083
default_i_val=use_lenosky_eip, error=error)
8184
CALL section_add_keyword(section, keyword, error=error)
8285
CALL keyword_release(keyword, error=error)

‎src/input_cp2k_force_eval.F‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -231,14 +231,14 @@ SUBROUTINE create_ext_pot_section(section,error)
231231
CALL keyword_release(keyword,error=error)
232232

233233
CALL keyword_create(keyword, name="DX",&
234-
description="Parameter used for computing the derivative with the Ridders method.",&
234+
description="Parameter used for computing the derivative with the Ridders' method.",&
235235
usage="DX <REAL>", default_r_val=0.1_dp, unit_str="bohr", error=error)
236236
CALL section_add_keyword(section,keyword,error=error)
237237
CALL keyword_release(keyword,error=error)
238238

239239
CALL keyword_create(keyword, name="ERROR_LIMIT",&
240240
description="Checks that the error in computing the derivative is not larger than "//&
241-
"the value set. In case prints a warning message.",&
241+
"the value set; in case error is larger a warning message is printed.",&
242242
usage="ERROR_LIMIT <REAL>", default_r_val=1.0E-12_dp, error=error)
243243
CALL section_add_keyword(section,keyword,error=error)
244244
CALL keyword_release(keyword,error=error)

‎src/input_cp2k_ls.F‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -111,7 +111,7 @@ SUBROUTINE create_ls_scf_section(section,error)
111111
CALL keyword_release(keyword,error=error)
112112

113113
CALL keyword_create(keyword, name="EPS_SCF",&
114-
description="target accuracy for the scf convergence. Change of the total energy per electron",&
114+
description="Target accuracy for the SCF convergence in terms of change of the total energy per electron.",&
115115
usage="EPS_SCF 1.e-6", default_r_val=1.e-7_dp,error=error)
116116
CALL section_add_keyword(section,keyword,error=error)
117117
CALL keyword_release(keyword,error=error)
@@ -439,7 +439,7 @@ SUBROUTINE create_ls_curvy_section(section,error)
439439
CALL keyword_release(keyword,error=error)
440440

441441
CALL keyword_create(keyword, name="FILTER_FACTOR_SCALE",&
442-
description="Allows for dynamic EPS_FILTER. Updates the filter factor every scf-newton "//&
442+
description="Allows for dynamic EPS_FILTER. Updates the filter factor every SCF-Newton "//&
443443
"step by FILTER_FACTOR=FILTER_FACTOR*FILTER_FACTOR_SCALE",&
444444
usage="FILTER_FACTOR_SCALE 0.5", default_r_val=1.0_dp,error=error)
445445
CALL section_add_keyword(section,keyword,error=error)

‎src/input_cp2k_mixed.F‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -118,7 +118,7 @@ SUBROUTINE create_mix_section(section,error)
118118
n_keywords=1, n_subsections=0, repeats=.FALSE., required=.TRUE.,&
119119
error=error)
120120
CALL keyword_create(keyword, name="LAMBDA",&
121-
description="Specify the mixing parameter lambda in the formula:",&
121+
description="Specify the mixing parameter lambda in the formula.",&
122122
usage="lambda <REAL>", type_of_var=real_t,&
123123
required=.TRUE.,error=error)
124124
CALL section_add_keyword(subsection,keyword,error=error)
@@ -204,14 +204,14 @@ SUBROUTINE create_mix_section(section,error)
204204
CALL keyword_release(keyword,error=error)
205205

206206
CALL keyword_create(keyword, name="DX",&
207-
description="Parameter used for computing the derivative with the Ridders method.",&
207+
description="Parameter used for computing the derivative with the Ridders' method.",&
208208
usage="DX <REAL>", default_r_val=0.1_dp, unit_str="bohr", error=error)
209209
CALL section_add_keyword(subsection,keyword,error=error)
210210
CALL keyword_release(keyword,error=error)
211211

212212
CALL keyword_create(keyword, name="ERROR_LIMIT",&
213213
description="Checks that the error in computing the derivative is not larger than "//&
214-
"the value set. In case prints a warning message.",&
214+
"the value set; in case error is larger a warning message is printed.",&
215215
usage="ERROR_LIMIT <REAL>", default_r_val=1.0E-12_dp, error=error)
216216
CALL section_add_keyword(subsection,keyword,error=error)
217217
CALL keyword_release(keyword,error=error)

‎src/input_cp2k_mm.F‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -302,7 +302,7 @@ SUBROUTINE create_forcefield_section(section,error)
302302
CALL keyword_release(keyword,error=error)
303303
304304
CALL keyword_create(keyword, name="DO_NONBONDED",&
305-
description="Controls the computation of all the real-sapce "//&
305+
description="Controls the computation of all the real-space "//&
306306
"(short-range) nonbonded interactions. This also "//&
307307
"includes the real-space corrections for excluded "//&
308308
"or scaled 1-2, 1-3 and 1-4 interactions. When set "//&
@@ -1035,7 +1035,7 @@ SUBROUTINE create_quadrupole_section(section,error)
10351035
NULLIFY(keyword)
10361036
10371037
CALL keyword_create(keyword, name="ATOM",&
1038-
description="Defines the atomic kind of the scf quadrupole.",&
1038+
description="Defines the atomic kind of the SCF quadrupole.",&
10391039
usage="ATOM {KIND1}", required=.TRUE., type_of_var=char_t,&
10401040
n_var=1, error=error)
10411041
CALL section_add_keyword(section,keyword,error=error)
@@ -1082,7 +1082,7 @@ SUBROUTINE create_dipole_section(section,error)
10821082
NULLIFY(subsection,keyword)
10831083
10841084
CALL keyword_create(keyword, name="ATOM",&
1085-
description="Defines the atomic kind of the scf dipole.",&
1085+
description="Defines the atomic kind of the SCF dipole.",&
10861086
usage="ATOM {KIND1}", required=.TRUE., type_of_var=char_t,&
10871087
n_var=1, error=error)
10881088
CALL section_add_keyword(section,keyword,error=error)

‎src/input_cp2k_neb.F‎

Lines changed: 8 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -110,12 +110,12 @@ SUBROUTINE create_band_section(section,error)
110110
"D-NEB",&
111111
"SM",&
112112
"EB"),&
113-
enum_desc=s2a( "Bisection NEB",&
114-
"Improved tangent NEB",&
115-
"Climbing Image NEB",&
116-
"Doubly NEB",&
113+
enum_desc=s2a( "Bisection nudged elastic band",&
114+
"Improved tangent nudged elastic band",&
115+
"Climbing image nudged elastic band",&
116+
"Doubly nudged elastic band",&
117117
"String Method",&
118-
"Elastic Band (Hamiltonian formulation)"),&
118+
"Elastic band (Hamiltonian formulation)"),&
119119
enum_i_vals=(/do_b_neb,do_it_neb,do_ci_neb,do_d_neb,do_sm,do_eb/),&
120120
error=error)
121121
CALL section_add_keyword(section,keyword,error=error)
@@ -351,8 +351,8 @@ SUBROUTINE create_opt_band_section(section,error)
351351
default_i_val=band_diis_opt,&
352352
enum_c_vals=s2a("MD",&
353353
"DIIS"),&
354-
enum_desc=s2a( "Molecular Dynamics based Optimizer",&
355-
"Coupled Steepest Descent / DIIS "),&
354+
enum_desc=s2a( "Molecular dynamics-based optimizer",&
355+
"Coupled steepest descent / direct inversion in the iterative subspace"),&
356356
enum_i_vals=(/band_md_opt,band_diis_opt/),&
357357
error=error)
358358
CALL section_add_keyword(section,keyword,error=error)
@@ -521,7 +521,7 @@ SUBROUTINE create_opt_band_section(section,error)
521521
CALL keyword_release(keyword,error=error)
522522

523523
CALL cp_print_key_section_create(print_key,"diis_info",&
524-
description="Controls the printing of diis info during a BAND run", &
524+
description="Controls the printing of DIIS info during a BAND run", &
525525
print_level=high_print_level,add_last=add_last_numeric,filename="__STD_OUT__",&
526526
error=error)
527527
CALL section_add_subsection(subsection,print_key,error=error)

‎src/input_cp2k_qmmm.F‎

Lines changed: 15 additions & 12 deletions
Original file line numberDiff line numberDiff line change
@@ -189,24 +189,24 @@ SUBROUTINE create_qmmm_section(section,error)
189189

190190
! Centering keywords
191191
CALL keyword_create(keyword, name="CENTER",&
192-
description="This keyword sets when the qm system is automatically "//&
192+
description="This keyword sets when the QM system is automatically "//&
193193
"centered. Default is EVERY_STEP.",&
194194
usage="center (EVERY_STEP|SETUP_ONLY|NEVER)",&
195195
enum_c_vals=s2a("EVERY_STEP","SETUP_ONLY","NEVER"),&
196-
enum_desc=s2a("re-center every step",&
197-
"center at first step only", &
198-
"never center"),&
196+
enum_desc=s2a("Re-center every step",&
197+
"Center at first step only", &
198+
"Never center"),&
199199
enum_i_vals=(/ do_qmmm_center_every_step, do_qmmm_center_setup_only, do_qmmm_center_never /),&
200200
default_i_val=do_qmmm_center_every_step, error=error)
201201
CALL section_add_keyword(section,keyword,error=error)
202202
CALL keyword_release(keyword,error=error)
203203

204204
CALL keyword_create(keyword, name="CENTER_TYPE",&
205-
description="How to do the centering",&
205+
description="This keyword specifies how to do the QM system centering.",&
206206
usage="center_type (MAX_MINUS_MIN|PBC_AWARE_MAX_MINUS_MIN)",&
207207
enum_c_vals=s2a("MAX_MINUS_MIN","PBC_AWARE_MAX_MINUS_MIN"),&
208-
enum_desc=s2a("center of box defined by maximum coordinate minus minimum coordinate",&
209-
"PBC-aware centering. Useful for &QMMM&FORCE_MIXING."),&
208+
enum_desc=s2a("Center of box defined by maximum coordinate minus minimum coordinate",&
209+
"PBC-aware centering (useful for &QMMM&FORCE_MIXING)"),&
210210
enum_i_vals=(/ do_qmmm_center_max_minus_min, do_qmmm_center_pbc_aware /),&
211211
default_i_val=do_qmmm_center_max_minus_min, error=error)
212212
CALL section_add_keyword(section,keyword,error=error)
@@ -302,7 +302,7 @@ SUBROUTINE create_qmmm_mm_kinds(section,error)
302302
NULLIFY(keyword)
303303
CPPrecondition(.NOT.ASSOCIATED(section),cp_failure_level,routineP,error,failure)
304304
CALL section_create(section,name="MM_KIND",&
305-
description="Information about the mm kind in the qm/mm scheme",&
305+
description="Information about the MM kind in the QM/MM scheme",&
306306
n_keywords=2, n_subsections=0, repeats=.TRUE., required=.TRUE.,&
307307
error=error)
308308

@@ -602,17 +602,17 @@ SUBROUTINE create_qmmm_qm_kinds(section,error)
602602
NULLIFY(keyword)
603603
CPPrecondition(.NOT.ASSOCIATED(section),cp_failure_level,routineP,error,failure)
604604
CALL section_create(section,name="QM_KIND",&
605-
description="Information about the qm kind in the qm/mm scheme",&
605+
description="Information about the QM kind in the QM/MM scheme",&
606606
n_keywords=3, n_subsections=0, repeats=.TRUE., required=.TRUE.,&
607607
error=error)
608608

609609
CALL keyword_create(keyword, name="_SECTION_PARAMETERS_",&
610-
description="The qm kind",usage="O",n_var=1,type_of_var=char_t,error=error)
610+
description="The QM kind",usage="O",n_var=1,type_of_var=char_t,error=error)
611611
CALL section_add_keyword(section,keyword,error=error)
612612
CALL keyword_release(keyword,error=error)
613613

614614
CALL keyword_create(keyword, name="MM_INDEX",&
615-
description="The indexes of the mm atoms that have this kind. This keyword can be"//&
615+
description="The indexes of the MM atoms that have this kind. This keyword can be"//&
616616
" repeated several times (useful if you have to specify many indexes).",&
617617
usage="MM_INDEX 1 2",&
618618
n_var=-1,type_of_var=integer_t,repeats=.TRUE.,error=error)
@@ -1107,6 +1107,9 @@ SUBROUTINE create_qmmm_link_section(section,error)
11071107
usage="LINK_TYPE char",&
11081108
enum_c_vals=s2a( "IMOMM","GHO","PSEUDO"),&
11091109
enum_i_vals=(/ do_qmmm_link_imomm, do_qmmm_link_gho, do_qmmm_link_pseudo/),&
1110+
enum_desc=s2a("Use Generalized Hybrid Orbital method",&
1111+
"Use Integrated Molecular Orbital Molecular Mechanics method",&
1112+
"Use a monovalent pseudo-potential"),&
11101113
default_i_val=do_qmmm_link_imomm, error=error)
11111114
CALL section_add_keyword(section,keyword,error=error)
11121115
CALL keyword_release(keyword,error=error)
@@ -1461,7 +1464,7 @@ SUBROUTINE create_print_qmmm_section(section,error)
14611464

14621465
CALL cp_print_key_section_create(print_key,"GRID_INFORMATION",&
14631466
description="Controls the printing of information regarding the PW grid structures"//&
1464-
" for PERIODIC qm/mm calculations.",&
1467+
" for PERIODIC QM/MM calculations.",&
14651468
print_level=medium_print_level,filename="__STD_OUT__",&
14661469
error=error)
14671470
CALL section_add_subsection(section,print_key,error=error)

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