Input Description Change (Vedran Miletić)

svn-origin-rev: 14234

src/cp_output_handling.F

@@ -259,14 +259,17 @@ SUBROUTINE cp_print_key_section_create(print_key_section, name, description, &
        END IF
        CALL keyword_create(keyword, name="ADD_LAST",&
             description="If the last iteration should be added, and if it "//&
-            "should be marked symbolically (with l) or with the iteration "//&
-            "number."//&
+            "should be marked symbolically (with lowercase letter l) or with "//&
+            "the iteration number. "//&
             "Not every iteration level is able to identify the last iteration "//&
             "early enough to be able to output. When this keyword is activated "//&
             "all iteration levels are checked for the last iteration step.",&
-            usage="ADD_LAST NUMERIC",&
+            usage="ADD_LAST (NO|NUMERIC|SYMBOLIC)",&
             enum_c_vals=s2a("no","numeric","symbolic"),&
             enum_i_vals=(/add_last_no, add_last_numeric, add_last_symbolic/),&
+            enum_desc=s2a("Do not mark last iteration specifically",&
+                            "Mark last iteration with its iteration number",&
+                            "Mark last iteration with lowercase letter l"),&
             default_i_val=my_add_last,supported_feature=supported_feature,error=error)
        CALL section_add_keyword(print_key_section,keyword,error=error)
        CALL keyword_release(keyword,error=error)

src/input_cp2k_atom.F

@@ -93,34 +93,44 @@ SUBROUTINE create_atom_section(section,error)
        CALL keyword_create(keyword, name="RUN_TYPE",&
             description="Type of run that you want to perform "//&
                 "[ENERGY,BASIS_OPTIMIZATION,PSEUDOPOTENTIAL_OPTIMIZATION,,...] ",&
-            usage="RUN_TYPE ENERGY",&
+            usage="RUN_TYPE (NONE|ENERGY|BASIS_OPTIMIZATION|PSEUDOPOTENTIAL_OPTIMIZATION)",&
             default_i_val=atom_energy_run,&
             enum_c_vals=s2a("NONE","ENERGY","BASIS_OPTIMIZATION","PSEUDOPOTENTIAL_OPTIMIZATION"),&
             enum_i_vals=(/atom_no_run, atom_energy_run, atom_basis_run, atom_pseudo_run/),&
+            enum_desc=s2a("Perform no run",&
+                          "Perform energy optimization",&
+                          "Perform basis optimization",&
+                          "Perform pseudopotential optimization"),&
             supported_feature=.FALSE.,error=error)
        CALL section_add_keyword(section,keyword,error=error)
        CALL keyword_release(keyword,error=error)
 
        CALL keyword_create(keyword, name="COULOMB_INTEGRALS",&
             description="Method to calculate Coulomb integrals",&
-            usage="COULOMB_INTEGRALS analytic",&
+            usage="COULOMB_INTEGRALS (ANALYTIC|SEMI_ANALYTIC|NUMERIC)",&
             default_i_val=do_numeric,&
             enum_c_vals=(/"ANALYTIC                 ",&
                           "SEMI_ANALYTIC            ",&
                           "NUMERIC                  "/),&
             enum_i_vals= (/ do_analytic, do_semi_analytic, do_numeric /),&
+            enum_desc=s2a("Use analytical method",&
+                          "Use semi-analytical method",&
+                          "Use numerical method"),&
             supported_feature=.FALSE.,error=error)
        CALL section_add_keyword(section,keyword,error=error)
        CALL keyword_release(keyword,error=error)
 
        CALL keyword_create(keyword, name="EXCHANGE_INTEGRALS",&
             description="Method to calculate Exchange integrals",&
-            usage="EXCHANGE_INTEGRALS analytic",&
+            usage="EXCHANGE_INTEGRALS (ANALYTIC|SEMI_ANALYTIC|NUMERIC)",&
             default_i_val=do_numeric,&
             enum_c_vals=(/"ANALYTIC                 ",&
                           "SEMI_ANALYTIC            ",&
                           "NUMERIC                  "/),&
             enum_i_vals= (/ do_analytic, do_semi_analytic, do_numeric /),&
+            enum_desc=s2a("Use analytical method",&
+                          "Use semi-analytical method",&
+                          "Use numerical method"),&
             supported_feature=.FALSE.,error=error)
        CALL section_add_keyword(section,keyword,error=error)
        CALL keyword_release(keyword,error=error)
@@ -427,14 +437,19 @@ SUBROUTINE atom_basis_section(section,error)
 
        CALL keyword_create(keyword, name="BASIS_TYPE",&
             description="Basis set type",&
-            usage="BASIS_TYPE GAUSSIAN",&
+            usage="BASIS_TYPE (GAUSSIAN|GEOMETRICAL_GTO|CONTRACTED_GTO|SLATER|NUMERICAL)",&
             default_i_val=gaussian,&
             enum_c_vals=(/"GAUSSIAN                 ",&
                           "GEOMETRICAL_GTO          ",&
                           "CONTRACTED_GTO           ",&
                           "SLATER                   ",&
                           "NUMERICAL                "/),&
             enum_i_vals= (/ gaussian, geometrical_gto, contracted_gto, slater, numerical /),&
+            enum_desc=s2a("Gaussian type orbitals",&
+                          "Geometrical Gaussian type orbitals",&
+                          "Contracted Gaussian type orbitals",&
+                          "Slater-type orbitals",&
+                          "Numerical basis type"),&
             supported_feature=.FALSE.,error=error)
        CALL section_add_keyword(section,keyword,error=error)
        CALL keyword_release(keyword,error=error)
@@ -533,9 +548,12 @@ SUBROUTINE atom_basis_section(section,error)
 
        CALL keyword_create(keyword, name="QUADRATURE",&
             description="Algorithm to construct the atomic radial grids",&
-            usage="QUADRATURE GC_SIMPLE",&
+            usage="QUADRATURE (GC_SIMPLE|GC_TRANSFORMED|GC_LOG)",&
             enum_c_vals=s2a("GC_SIMPLE","GC_TRANSFORMED","GC_LOG"),&
             enum_i_vals=(/ do_gapw_gcs,do_gapw_gct,do_gapw_log/),&
+            enum_desc=s2a("Gauss-Chebyshev quadrature",&
+                          "Transformed Gauss-Chebyshev quadrature",&
+                          "Logarithmic transformed Gauss-Chebyshev quadrature"),&
             default_i_val=do_gapw_log, error=error)
        CALL section_add_keyword(section,keyword,error=error)
        CALL keyword_release(keyword,error=error)
@@ -592,7 +610,7 @@ SUBROUTINE create_atom_method_section(section,error)
 
        CALL keyword_create(keyword, name="METHOD_TYPE",&
             description="Type of electronic structure method to be used",&
-            usage="METHOD_TYPE KOHN-SHAM",&
+            usage="METHOD_TYPE (KOHN-SHAM|RKS|UKS|HARTREE-FOCK|RHF|UHF|ROHF)",&
             default_i_val=do_rks_atom,&
             enum_c_vals=(/"KOHN-SHAM                ",&
                           "RKS                      ",&
@@ -603,13 +621,20 @@ SUBROUTINE create_atom_method_section(section,error)
                           "ROHF                     "/),&
             enum_i_vals= (/ do_rks_atom, do_rks_atom, do_uks_atom, do_rhf_atom, &
                             do_rhf_atom, do_uhf_atom, do_rohf_atom /),&
+            enum_desc=s2a("Kohn-Sham electronic structure method",&
+                          "Restricted Kohn-Sham electronic structure method",&
+                          "Unrestricted Kohn-Sham electronic structure method",&
+                          "Hartree-Fock electronic structure method",&
+                          "Restricted Hartree-Fock electronic structure method",&
+                          "Unrestricted Hartree-Fock electronic structure method",&
+                          "Restricted open-shell Hartree-Fock electronic structure method"),&
             supported_feature=.FALSE.,error=error)
        CALL section_add_keyword(section,keyword,error=error)
        CALL keyword_release(keyword,error=error)
 
        CALL keyword_create(keyword, name="RELATIVISTIC",&
             description="Type of scalar relativistic method to be used",&
-            usage="RELATIVISTIC DKH(2)",&
+            usage="RELATIVISTIC (OFF|ZORA(MP)|scZORA(MP)|DKH(0)|DKH(1)|DKH(2)|DKH(3)|DKH(4)|(DKH(5))",&
             default_i_val=do_nonrel_atom,&
             enum_c_vals=(/"OFF                      ",&
                           "ZORA(MP)                 ",&
@@ -622,6 +647,15 @@ SUBROUTINE create_atom_method_section(section,error)
                           "DKH(5)                   "/),&
             enum_i_vals= (/ do_nonrel_atom, do_zoramp_atom, do_sczoramp_atom, do_dkh0_atom,&
             do_dkh1_atom, do_dkh2_atom, do_dkh3_atom, do_dkh4_atom, do_dkh5_atom /),&
+            enum_desc=s2a("Use no scalar relativistic method",&
+                          "Use ZORA method with atomic model potential",&
+                          "Use scaled ZORA method with atomic model potential",&
+                          "Use Douglas-Kroll-Hess Hamiltonian of order 0",&
+                          "Use Douglas-Kroll-Hess Hamiltonian of order 1",&
+                          "Use Douglas-Kroll-Hess Hamiltonian of order 2",&
+                          "Use Douglas-Kroll-Hess Hamiltonian of order 3",&
+                          "Use Douglas-Kroll-Hess Hamiltonian of order 4",&
+                          "Use Douglas-Kroll-Hess Hamiltonian of order 5"),&
             supported_feature=.FALSE.,error=error)
        CALL section_add_keyword(section,keyword,error=error)
        CALL keyword_release(keyword,error=error)

src/input_cp2k_dft.F

@@ -2713,9 +2713,9 @@ SUBROUTINE create_qs_section(section,error)
             usage="QUADRATURE GC_SIMPLE",&
             enum_c_vals=s2a("GC_SIMPLE","GC_TRANSFORMED","GC_LOG"),&
             enum_i_vals=(/ do_gapw_gcs,do_gapw_gct,do_gapw_log/),&
-            enum_desc=s2a("Gauss-Chebyshev",&
-                          "Trans_Gauss-Chebyshev",&
-                          "LogTrans-Gauss-Chebyshev"),&
+            enum_desc=s2a("Gauss-Chebyshev quadrature",&
+                          "Transformed Gauss-Chebyshev quadrature",&
+                          "Logarithmic transformed Gauss-Chebyshev quadrature"),&
             default_i_val=do_gapw_log, error=error)
        CALL section_add_keyword(section,keyword,error=error)
        CALL keyword_release(keyword,error=error)

src/input_cp2k_xc.F

@@ -890,9 +890,12 @@ SUBROUTINE create_vdw_potential_section(section,error)
        CALL keyword_create(keyword, name="POTENTIAL_TYPE",&
             variants=s2a("DISPERSION_FUNCTIONAL"),&
             description="Type of dispersion/vdW functional or potential to use",&
-            usage="POTENTIAL_TYPE PAIR_POTENTIAL",&
+            usage="POTENTIAL_TYPE (NONE|PAIR_POTENTIAL|NON_LOCAL)",&
             enum_c_vals=s2a("NONE","PAIR_POTENTIAL","NON_LOCAL"),&
             enum_i_vals=(/ xc_vdw_fun_none, xc_vdw_fun_pairpot, xc_vdw_fun_nonloc /),&
+            enum_desc=s2a("No dispersion/van der Waals functional",&
+                          "Pair potential van der Waals density functional",&
+                          "Nonlocal van der Waals density functional"),&
             default_i_val=xc_vdw_fun_none, error=error)
        CALL section_add_keyword(section,keyword,error=error)
        CALL keyword_release(keyword,error=error)
@@ -908,12 +911,13 @@ SUBROUTINE create_vdw_potential_section(section,error)
        CALL section_add_keyword(subsection,keyword,error=error)
        CALL keyword_release(keyword,error=error)
        CALL keyword_create(keyword,name="TYPE",&
-            description="Type of potential:<ul><li>DFTD2 &rarr; Grimme D2 method</li>"//&
-                                              "<li>DFTD3 &rarr; Grimme D3 method</li></ul>",&
+            description="Type of potential",&
             citations=(/grimme2006,grimme2010/),&
-            usage="TYPE DFTD2", &
+            usage="TYPE (DFTD2|DFTD3)", &
             enum_c_vals=s2a("DFTD2","DFTD3"),&
             enum_i_vals=(/ vdw_pairpot_dftd2, vdw_pairpot_dftd3 /),&
+            enum_desc=s2a("Grimme D2 method",&
+                            "Grimme D3 method"),&
             default_i_val=vdw_pairpot_dftd3, error=error)
        CALL section_add_keyword(subsection,keyword,error=error)
        CALL keyword_release(keyword,error=error)
@@ -1028,6 +1032,9 @@ SUBROUTINE create_vdw_potential_section(section,error)
             usage="TYPE DRSLL", &
             enum_c_vals=s2a("DRSLL","LMKLL","RVV10"),&
             enum_i_vals=(/ vdw_nl_DRSLL, vdw_nl_LMKLL, vdw_nl_RVV10 /),&
+            enum_desc=s2a("Dion-Rydberg-Schroeder-Langreth-Lundqvist nonlocal van der Waals density functional",&
+                          "Lee-Murray-Kong-Lundqvist-Langreth nonlocal van der Waals density functional",&
+                          "Revised Vydrov-van Voorhis nonlocal van der Waals density functional"),&
             citations=(/Tran2013/),&
             default_i_val=vdw_nl_DRSLL, error=error)
        CALL section_add_keyword(subsection,keyword,error=error)
@@ -1123,10 +1130,16 @@ SUBROUTINE create_xc_section(section,error)
 
        CALL keyword_create(keyword, name="FUNCTIONAL_ROUTINE",&
             description="Select the code for xc calculation",&
-            usage="FUNCTIONAL_ROUTINE NEW", default_i_val=xc_new_f_routine,&
+            usage="FUNCTIONAL_ROUTINE (NEW|OLD|TEST_LSD|DEBUG)",&
+            default_i_val=xc_new_f_routine,&
             enum_c_vals=s2a("NEW","OLD","TEST_LSD","DEBUG"),&
             enum_i_vals=(/ xc_new_f_routine, xc_old_f_routine, &
-            xc_test_lsd_f_routine, xc_debug_new_routine/),error=error)
+            xc_test_lsd_f_routine, xc_debug_new_routine/),&
+            enum_desc=s2a("Use new code for exchange-correlation functional calculation",&
+                          "Use old code for exchange-correlation functional calculation",&
+                          "Use test local-spin-density approximation code for exchange-correlation functional calculation",&
+                          "Use debug new code for exchange-correlation functional calculation"),&
+            error=error)
        CALL section_add_keyword(section,keyword,error=error)
        CALL keyword_release(keyword,error=error)