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Input Description Change (Vedran Miletić)
svn-origin-rev: 14234
1 parent b19e367 commit 8afc119

4 files changed

Lines changed: 69 additions & 19 deletions

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‎src/cp_output_handling.F‎

Lines changed: 6 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -259,14 +259,17 @@ SUBROUTINE cp_print_key_section_create(print_key_section, name, description, &
259259
END IF
260260
CALL keyword_create(keyword, name="ADD_LAST",&
261261
description="If the last iteration should be added, and if it "//&
262-
"should be marked symbolically (with l) or with the iteration "//&
263-
"number."//&
262+
"should be marked symbolically (with lowercase letter l) or with "//&
263+
"the iteration number. "//&
264264
"Not every iteration level is able to identify the last iteration "//&
265265
"early enough to be able to output. When this keyword is activated "//&
266266
"all iteration levels are checked for the last iteration step.",&
267-
usage="ADD_LAST NUMERIC",&
267+
usage="ADD_LAST (NO|NUMERIC|SYMBOLIC)",&
268268
enum_c_vals=s2a("no","numeric","symbolic"),&
269269
enum_i_vals=(/add_last_no, add_last_numeric, add_last_symbolic/),&
270+
enum_desc=s2a("Do not mark last iteration specifically",&
271+
"Mark last iteration with its iteration number",&
272+
"Mark last iteration with lowercase letter l"),&
270273
default_i_val=my_add_last,supported_feature=supported_feature,error=error)
271274
CALL section_add_keyword(print_key_section,keyword,error=error)
272275
CALL keyword_release(keyword,error=error)

‎src/input_cp2k_atom.F‎

Lines changed: 41 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -93,34 +93,44 @@ SUBROUTINE create_atom_section(section,error)
9393
CALL keyword_create(keyword, name="RUN_TYPE",&
9494
description="Type of run that you want to perform "//&
9595
"[ENERGY,BASIS_OPTIMIZATION,PSEUDOPOTENTIAL_OPTIMIZATION,,...] ",&
96-
usage="RUN_TYPE ENERGY",&
96+
usage="RUN_TYPE (NONE|ENERGY|BASIS_OPTIMIZATION|PSEUDOPOTENTIAL_OPTIMIZATION)",&
9797
default_i_val=atom_energy_run,&
9898
enum_c_vals=s2a("NONE","ENERGY","BASIS_OPTIMIZATION","PSEUDOPOTENTIAL_OPTIMIZATION"),&
9999
enum_i_vals=(/atom_no_run, atom_energy_run, atom_basis_run, atom_pseudo_run/),&
100+
enum_desc=s2a("Perform no run",&
101+
"Perform energy optimization",&
102+
"Perform basis optimization",&
103+
"Perform pseudopotential optimization"),&
100104
supported_feature=.FALSE.,error=error)
101105
CALL section_add_keyword(section,keyword,error=error)
102106
CALL keyword_release(keyword,error=error)
103107

104108
CALL keyword_create(keyword, name="COULOMB_INTEGRALS",&
105109
description="Method to calculate Coulomb integrals",&
106-
usage="COULOMB_INTEGRALS analytic",&
110+
usage="COULOMB_INTEGRALS (ANALYTIC|SEMI_ANALYTIC|NUMERIC)",&
107111
default_i_val=do_numeric,&
108112
enum_c_vals=(/"ANALYTIC ",&
109113
"SEMI_ANALYTIC ",&
110114
"NUMERIC "/),&
111115
enum_i_vals= (/ do_analytic, do_semi_analytic, do_numeric /),&
116+
enum_desc=s2a("Use analytical method",&
117+
"Use semi-analytical method",&
118+
"Use numerical method"),&
112119
supported_feature=.FALSE.,error=error)
113120
CALL section_add_keyword(section,keyword,error=error)
114121
CALL keyword_release(keyword,error=error)
115122

116123
CALL keyword_create(keyword, name="EXCHANGE_INTEGRALS",&
117124
description="Method to calculate Exchange integrals",&
118-
usage="EXCHANGE_INTEGRALS analytic",&
125+
usage="EXCHANGE_INTEGRALS (ANALYTIC|SEMI_ANALYTIC|NUMERIC)",&
119126
default_i_val=do_numeric,&
120127
enum_c_vals=(/"ANALYTIC ",&
121128
"SEMI_ANALYTIC ",&
122129
"NUMERIC "/),&
123130
enum_i_vals= (/ do_analytic, do_semi_analytic, do_numeric /),&
131+
enum_desc=s2a("Use analytical method",&
132+
"Use semi-analytical method",&
133+
"Use numerical method"),&
124134
supported_feature=.FALSE.,error=error)
125135
CALL section_add_keyword(section,keyword,error=error)
126136
CALL keyword_release(keyword,error=error)
@@ -427,14 +437,19 @@ SUBROUTINE atom_basis_section(section,error)
427437

428438
CALL keyword_create(keyword, name="BASIS_TYPE",&
429439
description="Basis set type",&
430-
usage="BASIS_TYPE GAUSSIAN",&
440+
usage="BASIS_TYPE (GAUSSIAN|GEOMETRICAL_GTO|CONTRACTED_GTO|SLATER|NUMERICAL)",&
431441
default_i_val=gaussian,&
432442
enum_c_vals=(/"GAUSSIAN ",&
433443
"GEOMETRICAL_GTO ",&
434444
"CONTRACTED_GTO ",&
435445
"SLATER ",&
436446
"NUMERICAL "/),&
437447
enum_i_vals= (/ gaussian, geometrical_gto, contracted_gto, slater, numerical /),&
448+
enum_desc=s2a("Gaussian type orbitals",&
449+
"Geometrical Gaussian type orbitals",&
450+
"Contracted Gaussian type orbitals",&
451+
"Slater-type orbitals",&
452+
"Numerical basis type"),&
438453
supported_feature=.FALSE.,error=error)
439454
CALL section_add_keyword(section,keyword,error=error)
440455
CALL keyword_release(keyword,error=error)
@@ -533,9 +548,12 @@ SUBROUTINE atom_basis_section(section,error)
533548

534549
CALL keyword_create(keyword, name="QUADRATURE",&
535550
description="Algorithm to construct the atomic radial grids",&
536-
usage="QUADRATURE GC_SIMPLE",&
551+
usage="QUADRATURE (GC_SIMPLE|GC_TRANSFORMED|GC_LOG)",&
537552
enum_c_vals=s2a("GC_SIMPLE","GC_TRANSFORMED","GC_LOG"),&
538553
enum_i_vals=(/ do_gapw_gcs,do_gapw_gct,do_gapw_log/),&
554+
enum_desc=s2a("Gauss-Chebyshev quadrature",&
555+
"Transformed Gauss-Chebyshev quadrature",&
556+
"Logarithmic transformed Gauss-Chebyshev quadrature"),&
539557
default_i_val=do_gapw_log, error=error)
540558
CALL section_add_keyword(section,keyword,error=error)
541559
CALL keyword_release(keyword,error=error)
@@ -592,7 +610,7 @@ SUBROUTINE create_atom_method_section(section,error)
592610

593611
CALL keyword_create(keyword, name="METHOD_TYPE",&
594612
description="Type of electronic structure method to be used",&
595-
usage="METHOD_TYPE KOHN-SHAM",&
613+
usage="METHOD_TYPE (KOHN-SHAM|RKS|UKS|HARTREE-FOCK|RHF|UHF|ROHF)",&
596614
default_i_val=do_rks_atom,&
597615
enum_c_vals=(/"KOHN-SHAM ",&
598616
"RKS ",&
@@ -603,13 +621,20 @@ SUBROUTINE create_atom_method_section(section,error)
603621
"ROHF "/),&
604622
enum_i_vals= (/ do_rks_atom, do_rks_atom, do_uks_atom, do_rhf_atom, &
605623
do_rhf_atom, do_uhf_atom, do_rohf_atom /),&
624+
enum_desc=s2a("Kohn-Sham electronic structure method",&
625+
"Restricted Kohn-Sham electronic structure method",&
626+
"Unrestricted Kohn-Sham electronic structure method",&
627+
"Hartree-Fock electronic structure method",&
628+
"Restricted Hartree-Fock electronic structure method",&
629+
"Unrestricted Hartree-Fock electronic structure method",&
630+
"Restricted open-shell Hartree-Fock electronic structure method"),&
606631
supported_feature=.FALSE.,error=error)
607632
CALL section_add_keyword(section,keyword,error=error)
608633
CALL keyword_release(keyword,error=error)
609634

610635
CALL keyword_create(keyword, name="RELATIVISTIC",&
611636
description="Type of scalar relativistic method to be used",&
612-
usage="RELATIVISTIC DKH(2)",&
637+
usage="RELATIVISTIC (OFF|ZORA(MP)|scZORA(MP)|DKH(0)|DKH(1)|DKH(2)|DKH(3)|DKH(4)|(DKH(5))",&
613638
default_i_val=do_nonrel_atom,&
614639
enum_c_vals=(/"OFF ",&
615640
"ZORA(MP) ",&
@@ -622,6 +647,15 @@ SUBROUTINE create_atom_method_section(section,error)
622647
"DKH(5) "/),&
623648
enum_i_vals= (/ do_nonrel_atom, do_zoramp_atom, do_sczoramp_atom, do_dkh0_atom,&
624649
do_dkh1_atom, do_dkh2_atom, do_dkh3_atom, do_dkh4_atom, do_dkh5_atom /),&
650+
enum_desc=s2a("Use no scalar relativistic method",&
651+
"Use ZORA method with atomic model potential",&
652+
"Use scaled ZORA method with atomic model potential",&
653+
"Use Douglas-Kroll-Hess Hamiltonian of order 0",&
654+
"Use Douglas-Kroll-Hess Hamiltonian of order 1",&
655+
"Use Douglas-Kroll-Hess Hamiltonian of order 2",&
656+
"Use Douglas-Kroll-Hess Hamiltonian of order 3",&
657+
"Use Douglas-Kroll-Hess Hamiltonian of order 4",&
658+
"Use Douglas-Kroll-Hess Hamiltonian of order 5"),&
625659
supported_feature=.FALSE.,error=error)
626660
CALL section_add_keyword(section,keyword,error=error)
627661
CALL keyword_release(keyword,error=error)

‎src/input_cp2k_dft.F‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -2713,9 +2713,9 @@ SUBROUTINE create_qs_section(section,error)
27132713
usage="QUADRATURE GC_SIMPLE",&
27142714
enum_c_vals=s2a("GC_SIMPLE","GC_TRANSFORMED","GC_LOG"),&
27152715
enum_i_vals=(/ do_gapw_gcs,do_gapw_gct,do_gapw_log/),&
2716-
enum_desc=s2a("Gauss-Chebyshev",&
2717-
"Trans_Gauss-Chebyshev",&
2718-
"LogTrans-Gauss-Chebyshev"),&
2716+
enum_desc=s2a("Gauss-Chebyshev quadrature",&
2717+
"Transformed Gauss-Chebyshev quadrature",&
2718+
"Logarithmic transformed Gauss-Chebyshev quadrature"),&
27192719
default_i_val=do_gapw_log, error=error)
27202720
CALL section_add_keyword(section,keyword,error=error)
27212721
CALL keyword_release(keyword,error=error)

‎src/input_cp2k_xc.F‎

Lines changed: 19 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -890,9 +890,12 @@ SUBROUTINE create_vdw_potential_section(section,error)
890890
CALL keyword_create(keyword, name="POTENTIAL_TYPE",&
891891
variants=s2a("DISPERSION_FUNCTIONAL"),&
892892
description="Type of dispersion/vdW functional or potential to use",&
893-
usage="POTENTIAL_TYPE PAIR_POTENTIAL",&
893+
usage="POTENTIAL_TYPE (NONE|PAIR_POTENTIAL|NON_LOCAL)",&
894894
enum_c_vals=s2a("NONE","PAIR_POTENTIAL","NON_LOCAL"),&
895895
enum_i_vals=(/ xc_vdw_fun_none, xc_vdw_fun_pairpot, xc_vdw_fun_nonloc /),&
896+
enum_desc=s2a("No dispersion/van der Waals functional",&
897+
"Pair potential van der Waals density functional",&
898+
"Nonlocal van der Waals density functional"),&
896899
default_i_val=xc_vdw_fun_none, error=error)
897900
CALL section_add_keyword(section,keyword,error=error)
898901
CALL keyword_release(keyword,error=error)
@@ -908,12 +911,13 @@ SUBROUTINE create_vdw_potential_section(section,error)
908911
CALL section_add_keyword(subsection,keyword,error=error)
909912
CALL keyword_release(keyword,error=error)
910913
CALL keyword_create(keyword,name="TYPE",&
911-
description="Type of potential:<ul><li>DFTD2 &rarr; Grimme D2 method</li>"//&
912-
"<li>DFTD3 &rarr; Grimme D3 method</li></ul>",&
914+
description="Type of potential",&
913915
citations=(/grimme2006,grimme2010/),&
914-
usage="TYPE DFTD2", &
916+
usage="TYPE (DFTD2|DFTD3)", &
915917
enum_c_vals=s2a("DFTD2","DFTD3"),&
916918
enum_i_vals=(/ vdw_pairpot_dftd2, vdw_pairpot_dftd3 /),&
919+
enum_desc=s2a("Grimme D2 method",&
920+
"Grimme D3 method"),&
917921
default_i_val=vdw_pairpot_dftd3, error=error)
918922
CALL section_add_keyword(subsection,keyword,error=error)
919923
CALL keyword_release(keyword,error=error)
@@ -1028,6 +1032,9 @@ SUBROUTINE create_vdw_potential_section(section,error)
10281032
usage="TYPE DRSLL", &
10291033
enum_c_vals=s2a("DRSLL","LMKLL","RVV10"),&
10301034
enum_i_vals=(/ vdw_nl_DRSLL, vdw_nl_LMKLL, vdw_nl_RVV10 /),&
1035+
enum_desc=s2a("Dion-Rydberg-Schroeder-Langreth-Lundqvist nonlocal van der Waals density functional",&
1036+
"Lee-Murray-Kong-Lundqvist-Langreth nonlocal van der Waals density functional",&
1037+
"Revised Vydrov-van Voorhis nonlocal van der Waals density functional"),&
10311038
citations=(/Tran2013/),&
10321039
default_i_val=vdw_nl_DRSLL, error=error)
10331040
CALL section_add_keyword(subsection,keyword,error=error)
@@ -1123,10 +1130,16 @@ SUBROUTINE create_xc_section(section,error)
11231130

11241131
CALL keyword_create(keyword, name="FUNCTIONAL_ROUTINE",&
11251132
description="Select the code for xc calculation",&
1126-
usage="FUNCTIONAL_ROUTINE NEW", default_i_val=xc_new_f_routine,&
1133+
usage="FUNCTIONAL_ROUTINE (NEW|OLD|TEST_LSD|DEBUG)",&
1134+
default_i_val=xc_new_f_routine,&
11271135
enum_c_vals=s2a("NEW","OLD","TEST_LSD","DEBUG"),&
11281136
enum_i_vals=(/ xc_new_f_routine, xc_old_f_routine, &
1129-
xc_test_lsd_f_routine, xc_debug_new_routine/),error=error)
1137+
xc_test_lsd_f_routine, xc_debug_new_routine/),&
1138+
enum_desc=s2a("Use new code for exchange-correlation functional calculation",&
1139+
"Use old code for exchange-correlation functional calculation",&
1140+
"Use test local-spin-density approximation code for exchange-correlation functional calculation",&
1141+
"Use debug new code for exchange-correlation functional calculation"),&
1142+
error=error)
11301143
CALL section_add_keyword(section,keyword,error=error)
11311144
CALL keyword_release(keyword,error=error)
11321145

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