From 067dabf1ef1814d8d5a2e89742911c8bee2856fe Mon Sep 17 00:00:00 2001 From: AsukaHanaT Date: Mon, 17 Feb 2025 11:46:42 -0800 Subject: [PATCH] Fix typos in usage strings --- src/input_cp2k_almo.F | 2 +- src/input_cp2k_as.F | 2 +- src/input_cp2k_atom.F | 6 +++--- src/input_cp2k_colvar.F | 24 ++++++++++++------------ src/input_cp2k_constraints.F | 2 +- src/input_cp2k_dft.F | 8 ++++---- src/input_cp2k_ec.F | 4 ++-- src/input_cp2k_external.F | 4 ++-- src/input_cp2k_field.F | 8 ++++---- src/input_cp2k_free_energy.F | 10 +++++----- src/input_cp2k_global.F | 2 +- src/input_cp2k_hfx.F | 2 +- src/input_cp2k_loc.F | 6 +++--- src/input_cp2k_ls.F | 8 ++++---- src/input_cp2k_mixed.F | 2 +- src/input_cp2k_mm.F | 28 ++++++++++++++-------------- src/input_cp2k_motion_print.F | 2 +- src/input_cp2k_mp2.F | 28 ++++++++++++++-------------- src/input_cp2k_opt.F | 12 ++++++------ src/input_cp2k_poisson.F | 6 +++--- src/input_cp2k_print_dft.F | 12 ++++++------ src/input_cp2k_projection_rtp.F | 6 +++--- src/input_cp2k_properties_dft.F | 16 ++++++++-------- src/input_cp2k_qmmm.F | 18 +++++++++--------- src/input_cp2k_resp.F | 4 ++-- src/input_cp2k_scf.F | 6 +++--- src/input_cp2k_smeagol.F | 2 +- src/input_cp2k_subsys.F | 6 +++--- src/input_cp2k_tb.F | 2 +- src/input_cp2k_thermostats.F | 8 ++++---- src/input_cp2k_voronoi.F | 2 +- src/input_cp2k_xas.F | 2 +- src/input_cp2k_xc.F | 8 ++++---- src/input_optimize_basis.F | 6 +++--- src/motion/input_cp2k_md.F | 4 ++-- src/start/input_cp2k.F | 32 ++++++++++++++++---------------- src/start/input_cp2k_motion.F | 26 +++++++++++++------------- src/tmc/input_cp2k_tmc.F | 14 +++++++------- 38 files changed, 170 insertions(+), 170 deletions(-) diff --git a/src/input_cp2k_almo.F b/src/input_cp2k_almo.F index 009303a5fa..59fbe582ec 100644 --- a/src/input_cp2k_almo.F +++ b/src/input_cp2k_almo.F @@ -688,7 +688,7 @@ CONTAINS description="Maximum number of iterations in the outer loop. "// & "Use the outer loop to update the preconditioner and reset the conjugator. "// & "This can speed up convergence significantly.", & - usage="MAX_ITER 10", default_i_val=0) + usage="MAX_ITER_OUTER_LOOP 10", default_i_val=0) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_as.F b/src/input_cp2k_as.F index 9a33601a25..80804c7770 100644 --- a/src/input_cp2k_as.F +++ b/src/input_cp2k_as.F @@ -283,7 +283,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="BLIST", & description="List of beta orbitals to be printed. -1 defaults to all values", & - usage="ALIST {1 2 3 ...}", n_var=-1, default_i_vals=(/-1/), & + usage="BLIST {1 2 3 ...}", n_var=-1, default_i_vals=(/-1/), & lone_keyword_i_val=-1, type_of_var=integer_t) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_atom.F b/src/input_cp2k_atom.F index 8200ef5f9e..6aeb11e32f 100644 --- a/src/input_cp2k_atom.F +++ b/src/input_cp2k_atom.F @@ -338,20 +338,20 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="NUM_GTO_CORE", & description="Number of Gaussian type functions for s, p, d, ... "// & "for the main body of the basis", & - usage="NUM_GTO 6 ", n_var=1, type_of_var=integer_t, & + usage="NUM_GTO_CORE 6 ", n_var=1, type_of_var=integer_t, & default_i_val=-1) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="NUM_GTO_EXTENDED", & description="Number of Gaussian type functions for s, p, d, ... "// & "for the extension set", & - usage="NUM_GTO 4 ", n_var=1, type_of_var=integer_t, & + usage="NUM_GTO_EXTENDED 4 ", n_var=1, type_of_var=integer_t, & default_i_val=-1) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="NUM_GTO_POLARIZATION", & description="Number of Gaussian type functions for the polarization set", & - usage="NUM_GTO 4 ", n_var=1, type_of_var=integer_t, & + usage="NUM_GTO_POLARIZATION 4 ", n_var=1, type_of_var=integer_t, & default_i_val=-1) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_colvar.F b/src/input_cp2k_colvar.F index 00893f2554..dcdaa6e3f8 100644 --- a/src/input_cp2k_colvar.F +++ b/src/input_cp2k_colvar.F @@ -460,7 +460,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="LAMBDA", & description="Specify the lambda parameter at the exponent of the conditioned distance function.", & - usage="R0 {real}", default_r_val=3.0_dp, & + usage="LAMBDA {real}", default_r_val=3.0_dp, & unit_str="bohr", n_var=1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -856,7 +856,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="COMPONENT", & description="Define the component of the position vector which will be used "// & "as a colvar.", & - usage="AXIS (XYZ | X | Y | Z | XY| XZ | YZ)", & + usage="COMPONENT (XYZ | X | Y | Z | XY| XZ | YZ)", & enum_c_vals=s2a("XYZ", "X", "Y", "Z", "XY", "XZ", "YZ"), & enum_i_vals=(/do_clv_xyz, do_clv_x, do_clv_y, do_clv_z, do_clv_xy, do_clv_xz, do_clv_yz/), & default_i_val=do_clv_xyz) @@ -915,7 +915,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="COMPONENT_A", & description="Define the component of the position vector which will be used "// & "as a colvar for atom A.", & - usage="AXIS (XYZ | X | Y | Z | XY| XZ | YZ)", & + usage="COMPONENT_A (XYZ | X | Y | Z | XY| XZ | YZ)", & enum_c_vals=s2a("XYZ", "X", "Y", "Z", "XY", "XZ", "YZ"), & enum_i_vals=(/do_clv_xyz, do_clv_x, do_clv_y, do_clv_z, do_clv_xy, do_clv_xz, do_clv_yz/), & default_i_val=do_clv_xyz) @@ -925,7 +925,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="COMPONENT_B", & description="Define the component of the position vector which will be used "// & "as a colvar for atom B.", & - usage="AXIS (XYZ | X | Y | Z | XY| XZ | YZ)", & + usage="COMPONENT_B (XYZ | X | Y | Z | XY| XZ | YZ)", & enum_c_vals=s2a("XYZ", "X", "Y", "Z", "XY", "XZ", "YZ"), & enum_i_vals=(/do_clv_xyz, do_clv_x, do_clv_y, do_clv_z, do_clv_xy, do_clv_xz, do_clv_yz/), & default_i_val=do_clv_xyz) @@ -1527,7 +1527,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="OXYGENS_WATER", & description="Specifies indexes of atoms building the coordination variable."// & " Oxygens of the water molecules. ", & - usage="OXYGENS {integer} {integer} ..", repeats=.TRUE., & + usage="OXYGENS_WATER {integer} {integer} ..", repeats=.TRUE., & n_var=-1, type_of_var=integer_t) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1535,7 +1535,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="OXYGENS_ACID", & description="Specifies indexes of atoms building the coordination variable."// & " Oxygens of the carboxyl groups.", & - usage="OXYGENS {integer} {integer} ..", repeats=.TRUE., & + usage="OXYGENS_ACID {integer} {integer} ..", repeats=.TRUE., & n_var=-1, type_of_var=integer_t) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1654,7 +1654,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="OXYGENS_WATER", & description="Specifies indexes of atoms building the coordination variable."// & " Oxygens of the water molecules. ", & - usage="OXYGENS {integer} {integer} ..", repeats=.TRUE., & + usage="OXYGENS_WATER {integer} {integer} ..", repeats=.TRUE., & n_var=-1, type_of_var=integer_t) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1662,7 +1662,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="OXYGENS_ACID", & description="Specifies indexes of atoms building the coordination variable."// & " Oxygens of the carboxyl groups.", & - usage="OXYGENS {integer} {integer} ..", repeats=.TRUE., & + usage="OXYGENS_ACID {integer} {integer} ..", repeats=.TRUE., & n_var=-1, type_of_var=integer_t) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1835,7 +1835,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="ALIGN_FRAMES", & description="Whether the reference frames should be aligned to minimize the RMSD", & - usage="ALIGN_FRAME", & + usage="ALIGN_FRAMES", & default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1958,7 +1958,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="ALIGN_FRAMES", & description="Whether the reference frames should be aligned to minimize the RMSD", & - usage="ALIGN_FRAME", & + usage="ALIGN_FRAMES", & default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -2047,7 +2047,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="GRID_SPACING", & description="Distance between two gridpoints for the grid on the COLVAR", & - usage="STEP_SIZE {real}", repeats=.TRUE., & + usage="GRID_SPACING {real}", repeats=.TRUE., & type_of_var=real_t, default_r_val=0.01_dp) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) @@ -2099,7 +2099,7 @@ CONTAINS description="Specifies the name of the variable that parametrises the FUNCTION "// & "defining how COLVARS should be combined. The matching follows the same order of the "// & "COLVARS definition in the input file.", & - usage="VARIABLE CV1 CV2 CV3", type_of_var=char_t, n_var=-1, repeats=.FALSE.) + usage="VARIABLES CV1 CV2 CV3", type_of_var=char_t, n_var=-1, repeats=.FALSE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_constraints.F b/src/input_cp2k_constraints.F index 7fcd70af71..60943a0d97 100644 --- a/src/input_cp2k_constraints.F +++ b/src/input_cp2k_constraints.F @@ -518,7 +518,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="ATOM_TYPE", & description="Defines the atoms' type forming a bond with an hydrogen. If not specified"// & " the default bond value of the first molecule is used as constraint target", & - usage="ATOMS ", & + usage="ATOM_TYPE ", & n_var=-1, type_of_var=char_t) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_dft.F b/src/input_cp2k_dft.F index 94e6340c15..132d4a50ef 100644 --- a/src/input_cp2k_dft.F +++ b/src/input_cp2k_dft.F @@ -214,7 +214,7 @@ CONTAINS "Method based on Mulliken gross orbital populations (GOP)"), & n_var=1, & default_i_val=plus_u_mulliken, & - usage="METHOD Lowdin") + usage="PLUS_U_METHOD Lowdin") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -567,7 +567,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="WEIGHT_TYPE", & description="Defines the weight used to define the center of the sphere"// & " (if ATOM_LIST is provided)", & - usage="WEIGHT (UNIT|MASS)", & + usage="WEIGHT_TYPE (UNIT|MASS)", & enum_c_vals=(/"UNIT", "MASS"/), & enum_i_vals=(/weight_type_unit, weight_type_mass/), & default_i_val=weight_type_unit) @@ -710,7 +710,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="BLOCK_LIST", & description="Specifies a list of atoms.", & - usage="LIST {integer} {integer} .. {integer}", & + usage="BLOCK_LIST {integer} {integer} .. {integer}", & n_var=-1, type_of_var=integer_t, repeats=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -784,7 +784,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="CONDITION_NUMBER", & description="Prints information regarding the condition numbers of the A matrix (to be inverted)", & - usage="ANALYTICAL_GTERM ", & + usage="CONDITION_NUMBER ", & default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_ec.F b/src/input_cp2k_ec.F index 6adc516a7b..d0149a0a9d 100644 --- a/src/input_cp2k_ec.F +++ b/src/input_cp2k_ec.F @@ -316,7 +316,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="S_INVERSION", & description="Method used to compute the inverse of S.", & - usage="S_PRECONDITIONER MOLECULAR", & + usage="S_INVERSION MOLECULAR", & default_i_val=ls_s_inversion_sign_sqrt, & enum_c_vals=s2a("SIGN_SQRT", "HOTELLING"), & enum_desc=s2a("Using the inverse sqrt as obtained from sign function iterations.", & @@ -525,7 +525,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="S_INVERSION", & description="Method used to compute the inverse of S.", & - usage="S_PRECONDITIONER MOLECULAR", & + usage="S_INVERSION MOLECULAR", & default_i_val=ls_s_inversion_sign_sqrt, & enum_c_vals=s2a("SIGN_SQRT", "HOTELLING"), & enum_desc=s2a("Using the inverse sqrt as obtained from sign function iterations.", & diff --git a/src/input_cp2k_external.F b/src/input_cp2k_external.F index b05eb973af..7f17b6eb57 100644 --- a/src/input_cp2k_external.F +++ b/src/input_cp2k_external.F @@ -197,7 +197,7 @@ CONTAINS "one grid. The number of points in each direction, and the spacing must "// & "be previously defined choosing the plane waves cut-off in section MGRID "// & "keyword CUTOFF, and the cube dimension in section SUBSYS / CELL / keyword ABC", & - usage="DENSITY_FILE_NAME ", & + usage="FILE_DENSITY ", & type_of_var=char_t, default_c_val="RHO_O.dat", n_var=-1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -208,7 +208,7 @@ CONTAINS "the values depending, restarting from the previous calculation with the smaller "// & "value. To choose the progressive values of LAMBDA look at the convergence of the "// & "eigenvalues.", & - usage="DX ", default_r_val=10.0_dp) + usage="LAMBDA ", default_r_val=10.0_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_field.F b/src/input_cp2k_field.F index 946bb776c1..77fe3fc88d 100644 --- a/src/input_cp2k_field.F +++ b/src/input_cp2k_field.F @@ -73,7 +73,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="POLARISATION", & description="Polarisation vector of electric field", & - usage="POLARISIATION 0.0 0.0 1.0", & + usage="POLARISATION 0.0 0.0 1.0", & repeats=.FALSE., n_var=3, & type_of_var=real_t, default_r_vals=(/0.0_dp, 0.0_dp, 1.0_dp/)) CALL section_add_keyword(section, keyword) @@ -293,14 +293,14 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="START_STEP_OUT", & description="Step when the field starts to vanish ", & - usage="START_STEP 0", & + usage="START_STEP_OUT 0", & default_i_val=0) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="END_STEP_OUT", & description="Step when the field disappears", & - usage="END_TIME 2", & + usage="END_STEP_OUT 2", & default_i_val=-1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -332,7 +332,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="TIMESTEP", & description="The time step between the entries in the list with the electric field.", & - usage="TIME_STEP 1", & + usage="TIMESTEP 1", & unit_str="fs", & default_r_val=1.0_dp) CALL section_add_keyword(section, keyword) diff --git a/src/input_cp2k_free_energy.F b/src/input_cp2k_free_energy.F index c6a79252ea..361c946e48 100644 --- a/src/input_cp2k_free_energy.F +++ b/src/input_cp2k_free_energy.F @@ -687,7 +687,7 @@ CONTAINS CALL keyword_create( & keyword, __LOCATION__, name="TYPE", & description="Specify the type of wall", & - usage=" TYPE (REFLECTIVE|QUADRATIC|QUARTIC|GAUSSIAN|NONE)", & + usage="TYPE (REFLECTIVE|QUADRATIC|QUARTIC|GAUSSIAN|NONE)", & enum_c_vals=s2a("REFLECTIVE", "QUADRATIC", "QUARTIC", "GAUSSIAN", "NONE"), & enum_desc=s2a("Reflective wall. Colvar velocity is inverted when the colvar is beyond the wall position.", & "Applies a quadratic potential at the wall position.", & @@ -713,7 +713,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="DIRECTION", & description="Specify the direction of the wall.", & - usage=" TYPE (WALL_PLUS|WALL_MINUS)", & + usage="DIRECTION (WALL_PLUS|WALL_MINUS)", & enum_c_vals=s2a("WALL_PLUS", "WALL_MINUS"), & enum_desc=s2a("Wall extends from the position towards larger values of COLVAR", & "Wall extends from the position towards smaller values of COLVAR"), & @@ -730,7 +730,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="DIRECTION", & description="Specify the direction of the wall.", & - usage=" TYPE (WALL_PLUS|WALL_MINUS)", & + usage="DIRECTION (WALL_PLUS|WALL_MINUS)", & enum_c_vals=s2a("WALL_PLUS", "WALL_MINUS"), & enum_desc=s2a("Wall extends from the position towards larger values of COLVAR", & "Wall extends from the position towards smaller values of COLVAR"), & @@ -755,7 +755,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="DIRECTION", & description="Specify the direction of the wall.", & - usage=" TYPE (WALL_PLUS|WALL_MINUS)", & + usage="DIRECTION (WALL_PLUS|WALL_MINUS)", & enum_c_vals=s2a("WALL_PLUS", "WALL_MINUS"), & enum_desc=s2a("Wall extends from the position towards larger values of COLVAR", & "Wall extends from the position towards smaller values of COLVAR"), & @@ -780,7 +780,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="WW", & description="Specify the height of the gaussian: WW*e^(-((CV-POS)/sigma)^2)", & - usage="K ", unit_str='hartree', & + usage="WW ", unit_str='hartree', & type_of_var=real_t) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_global.F b/src/input_cp2k_global.F index 2460fd2e64..129d315b07 100644 --- a/src/input_cp2k_global.F +++ b/src/input_cp2k_global.F @@ -199,7 +199,7 @@ CONTAINS "when the number of MPI processes is varied. If the print key PRINT_ELPA is "// & "active the validity of the eigenvalues is checked against values calculated without "// & "ELPA QR.", & - usage="ELPA_QR", & + usage="ELPA_QR_UNSAFE", & default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_hfx.F b/src/input_cp2k_hfx.F index 4674947e56..39c4b22cba 100644 --- a/src/input_cp2k_hfx.F +++ b/src/input_cp2k_hfx.F @@ -601,7 +601,7 @@ CONTAINS "Default is POTENTIAL_TYPE from INTERACTION_POTENTIAL. "// & "The standard "// & "Coulomb operator cannot be used in periodic systems.", & - usage="OPERATOR {string}", & + usage="RI_METRIC {string}", & repeats=.FALSE., & variants=(/"KP_RI_METRIC"/), & default_i_val=0, & diff --git a/src/input_cp2k_loc.F b/src/input_cp2k_loc.F index 083e7b8117..c955ae94c3 100644 --- a/src/input_cp2k_loc.F +++ b/src/input_cp2k_loc.F @@ -251,7 +251,7 @@ CONTAINS "This keyword has to be present if unoccupied states should be localized. "// & "This keyword can be repeated several times "// & "(useful if you have to specify many indexes).", & - usage="LIST 1 2", & + usage="LIST_UNOCCUPIED 1 2", & n_var=-1, type_of_var=integer_t, repeats=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -280,7 +280,7 @@ CONTAINS description="Select the orbitals to be localized within the given energy range."// & " This type of selection cannot be added on top of the selection through a LIST. It reads to reals that are"// & " lower and higher boundaries of the energy range.", & - usage=" ENERGY_RANGE lower_bound {real}, higher_bound {real}", & + usage="ENERGY_RANGE lower_bound {real}, higher_bound {real}", & repeats=.FALSE., & n_var=2, default_r_vals=(/0._dp, 0._dp/), unit_str='eV', & type_of_var=real_t) @@ -315,7 +315,7 @@ CONTAINS print_level=debug_print_level + 1, filename="__STD_OUT__") CALL keyword_create(keyword, __LOCATION__, name="ORDER", & description="Maximum order of mulitpoles to be calculated.", & - usage=" ORDER {integer}", default_i_val=2, type_of_var=integer_t) + usage="ORDER {integer}", default_i_val=2, type_of_var=integer_t) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) ! diff --git a/src/input_cp2k_ls.F b/src/input_cp2k_ls.F index 7a4c0d4760..bbd87de7f7 100644 --- a/src/input_cp2k_ls.F +++ b/src/input_cp2k_ls.F @@ -275,7 +275,7 @@ CONTAINS keyword, __LOCATION__, name="RESTART_WRITE", & description="Write the density matrix at the end of the SCF (currently requires EXTRAPOLATION_ORDER>0). "// & "Files might be rather large.", & - usage="RESTART_READ", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) + usage="RESTART_WRITE", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -287,7 +287,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="S_INVERSION", & description="Method used to compute the inverse of S.", & - usage="S_PRECONDITIONER MOLECULAR", & + usage="S_INVERSION MOLECULAR", & default_i_val=ls_s_inversion_sign_sqrt, & enum_c_vals=s2a("SIGN_SQRT", "HOTELLING"), & enum_desc=s2a("Using the inverse sqrt as obtained from sign function iterations.", & @@ -432,7 +432,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="LINE_SEARCH", & description="Line serch type used in the curvy_setp optimization.", & - usage="LINE Search 3POINT", default_i_val=ls_scf_line_search_3point, & + usage="LINE_SEARCH 3POINT", default_i_val=ls_scf_line_search_3point, & enum_c_vals=s2a("3POINT", "3POINT_2D"), & enum_desc=s2a("Performs a three point line search", & "Only for spin unrestricted calcualtions. Separate step sizes for alpha and beta spin"// & @@ -473,7 +473,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="MIN_FILTER", & description="Lowest EPS_FILTER in dynamic filtering. Given as multiple of EPS_FILTER:"// & " EPS_FILTER_MIN=EPS_FILTER*MIN_FILTER", & - usage="FILTER_FACTOR 1.0", default_r_val=1.0_dp) + usage="MIN_FILTER 1.0", default_r_val=1.0_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_mixed.F b/src/input_cp2k_mixed.F index 96cfd3be7b..15b90d52b1 100644 --- a/src/input_cp2k_mixed.F +++ b/src/input_cp2k_mixed.F @@ -222,7 +222,7 @@ CONTAINS "nonorthogonal diabatic CDFT Hamiltonian. The energies and expansion coefficients "// & "of the CDFT-CI states are outputted. Keyword COUPLING must be active "// & "to use this feature.", & - usage="LOWDIN", type_of_var=logical_t, & + usage="CI", type_of_var=logical_t, & default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_mm.F b/src/input_cp2k_mm.F index 6286ed0f7a..953441fcf7 100644 --- a/src/input_cp2k_mm.F +++ b/src/input_cp2k_mm.F @@ -292,7 +292,7 @@ CONTAINS description="Do not abort when critical force-field parameters "// & "are missing. CP2K will run as if the terms containing the "// & "missing parameters are zero.", & - usage="IGNORE_MISSING_BOND_PARAMS T", default_l_val=.FALSE., & + usage="IGNORE_MISSING_CRITICAL_PARAMS .TRUE.", default_l_val=.FALSE., & lone_keyword_l_val=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1515,7 +1515,7 @@ CONTAINS description="Units of coordinates in the NEQUIP model.pth file. "// & "The units of positions, energies and forces must be self-consistent: "// & "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", & - usage="UNIT angstrom", default_c_val="angstrom") + usage="UNIT_COORDS angstrom", default_c_val="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1523,7 +1523,7 @@ CONTAINS description="Units of energy in the NEQUIP model.pth file. "// & "The units of positions, energies and forces must be self-consistent: "// & "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", & - usage="UNIT hartree", default_c_val="eV") + usage="UNIT_ENERGY hartree", default_c_val="eV") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1531,7 +1531,7 @@ CONTAINS description="Units of the forces in the NEQUIP model.pth file. "// & "The units of positions, energies and forces must be self-consistent: "// & "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", & - usage="UNIT hartree/bohr", default_c_val="eV/Angstrom") + usage="UNIT_FORCES hartree/bohr", default_c_val="eV/Angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1539,7 +1539,7 @@ CONTAINS description="Units of the cell vectors in the NEQUIP model.pth file. "// & "The units of positions, energies and forces must be self-consistent: "// & "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", & - usage="UNIT angstrom", default_c_val="angstrom") + usage="UNIT_CELL angstrom", default_c_val="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1587,7 +1587,7 @@ CONTAINS description="Units of coordinates in the ALLEGRO model.pth file. "// & "The units of positions, energies and forces must be self-consistent: "// & "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", & - usage="UNIT angstrom", default_c_val="angstrom") + usage="UNIT_COORDS angstrom", default_c_val="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1595,7 +1595,7 @@ CONTAINS description="Units of energy in the ALLEGRO model.pth file. "// & "The units of positions, energies and forces must be self-consistent: "// & "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", & - usage="UNIT hartree", default_c_val="eV") + usage="UNIT_ENERGY hartree", default_c_val="eV") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1603,7 +1603,7 @@ CONTAINS description="Units of the forces in the ALLEGRO model.pth file. "// & "The units of positions, energies and forces must be self-consistent: "// & "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", & - usage="UNIT hartree/bohr", default_c_val="eV/Angstrom") + usage="UNIT_FORCES hartree/bohr", default_c_val="eV/Angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1611,7 +1611,7 @@ CONTAINS description="Units of the cell vectors in the ALLEGRO model.pth file. "// & "The units of positions, energies and forces must be self-consistent: "// & "e.g. coordinates in Angstrom, energies in eV, forces in eV/Angstrom. ", & - usage="UNIT angstrom", default_c_val="angstrom") + usage="UNIT_CELL angstrom", default_c_val="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1955,7 +1955,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="MAP_ATOMS", & description="Defines the kinds for which internally is defined the BMHFT nonbond potential"// & " at the moment only Na and Cl.", & - usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, & + usage="MAP_ATOMS {KIND1} {KIND2}", type_of_var=char_t, & n_var=2) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -2043,7 +2043,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="MAP_ATOMS", & description="Defines the kinds for which internally is defined the BMHFTD nonbond potential"// & " at the moment no species included.", & - usage="ATOMS {KIND1} {KIND2}", type_of_var=char_t, & + usage="MAP_ATOMS {KIND1} {KIND2}", type_of_var=char_t, & n_var=2) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -2192,7 +2192,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="POLY2", & description="Coefficients of the polynomial used in the third range "// & "This keyword can be repeated several times.", & - usage="POLY1 C1 C2 C3 ..", & + usage="POLY2 C1 C2 C3 ..", & n_var=-1, unit_str="K_e", type_of_var=real_t, repeats=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -2542,7 +2542,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="F", & description="Defines the F parameter of Siepmann potential", & - usage="B {real}", type_of_var=real_t, & + usage="F {real}", type_of_var=real_t, & default_r_val=13.3_dp, n_var=1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -2598,7 +2598,7 @@ CONTAINS " the formation of such ions. The T3 term (dipole term)"// & " is then switched off for evaluating the interaction"// & " between the O^2- ion and the metal.", & - usage="ALLOW_O2-_FORMATION TRUE", & + usage="ALLOW_O_FORMATION .TRUE.", & default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_motion_print.F b/src/input_cp2k_motion_print.F index 6e3ac28039..01126e0d5a 100644 --- a/src/input_cp2k_motion_print.F +++ b/src/input_cp2k_motion_print.F @@ -331,7 +331,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="PRINT_ATOM_KIND", & description="Write the atom kind given in the subsys section instead of the element symbol. "// & "Only valid for the XMOL format.", & - usage="PRINT_ELEMENT_NAME logical", & + usage="PRINT_ATOM_KIND logical", & default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_mp2.F b/src/input_cp2k_mp2.F index 1b47efecf5..67f69d3e06 100644 --- a/src/input_cp2k_mp2.F +++ b/src/input_cp2k_mp2.F @@ -427,7 +427,7 @@ CONTAINS description="Number of groups for the integration in the Laplace method. Each groups processes "// & "the same amount of quadrature points. It must be a divisor of the number of quadrature points and "// & "NUM_INTEG_GROUPS*GROUP_SIZE must be a divisor of the total number of processes. The default (-1) is automatic.", & - usage="SIZE_INTEG_GROUP 2", & + usage="NUM_INTEG_GROUPS 2", & default_i_val=-1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -554,7 +554,7 @@ CONTAINS "the same amount of quadrature points. It must be a divisor of the number of quadrature points and "// & "NUM_INTEG_GROUPS*GROUP_SIZE must be a divisor of the total number of processes. "// & "The default (-1) is automatic.", & - usage="SIZE_INTEG_GROUP 2", & + usage="NUM_INTEG_GROUPS 2", & default_i_val=-1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -724,7 +724,7 @@ CONTAINS "Updates of Kohn-Sham orbitals (for example qsGW) are not implemented. "// & "For details which type of eigenvalue self-consistency might be good, "// & "please consult Golze, Dvorak, Rinke, Front. Chem. 2019.", & - usage="GW_SELF_CONSISTENCY evGW0", & + usage="SELF_CONSISTENCY evGW0", & enum_c_vals=s2a("G0W0", "evGW0", "evGW"), & enum_i_vals=(/G0W0, evGW0, evGW/), & enum_desc=s2a("Use DFT eigenvalues; not update.", & @@ -842,7 +842,7 @@ CONTAINS "If the G0W0 HOMO-LUMO gap differs by less than the "// & "target accuracy during the iteration, the eigenvalue "// & "self-consistency cycle stops. Unit: Hartree.", & - usage="EPS_EV_SC_ITER 0.00005", & + usage="EPS_ITER 0.00005", & default_r_val=cp_unit_to_cp2k(value=0.00136_dp, unit_str="eV"), & unit_str="eV") @@ -882,7 +882,7 @@ CONTAINS description="If true, print the self-energy for all levels for real energy "// & "together with the straight line to see the quasiparticle energy as intersection. "// & "In addition, prints the self-energy for imaginary frequencies together with the Pade fit.", & - usage="SELF_ENERGY", & + usage="PRINT_SELF_ENERGY", & default_l_val=.FALSE., & lone_keyword_l_val=.TRUE.) CALL section_add_keyword(section, keyword) @@ -982,7 +982,7 @@ CONTAINS description="Specify number of k-points for the k-point grid of the self-energy. Internally, a "// & "Monkhorst-Pack grid is used. A dense k-point grid may be necessary to compute an accurate density "// & "of state from GW. Large self-energy k-meshes do not cost much more computation time.", & - usage="KPOINTS nx ny nz", repeats=.TRUE., & + usage="KPOINTS_SELF_ENERGY nx ny nz", repeats=.TRUE., & n_var=3, type_of_var=integer_t, default_i_vals=(/0, 0, 0/)) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1261,7 +1261,7 @@ CONTAINS "in case a diffused basis is used for GW to converge the HOMO-LUMO gap. In this case, "// & "numerical problems may occur due to diffuse functions in the basis. This keyword only works if "// & "AUX_GW is specified in the kind section for every atom kind.", & - usage="AUX_BAS_GW TRUE", & + usage="DO_AUX_BAS_GW TRUE", & default_l_val=.FALSE., & lone_keyword_l_val=.TRUE.) CALL section_add_keyword(section, keyword) @@ -1709,7 +1709,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="NUM_DAVIDSON_ITER", & description="Maximum number of iterations for determining the transition energies.", & - usage="MAX_ITER 100", & + usage="NUM_DAVIDSON_ITER 100", & default_i_val=100) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1744,7 +1744,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="PRINT_IC_LIST", & description="If true, the image charge correction values are printed in a list, "// & "such that it can be used as input for a subsequent evGW calculation.", & - usage="PRINT_IC_VALUES", & + usage="PRINT_IC_LIST .TRUE.", & default_l_val=.FALSE., & lone_keyword_l_val=.TRUE.) CALL section_add_keyword(section, keyword) @@ -1911,7 +1911,7 @@ CONTAINS name="EPS_EIGVAL_S_GAMMA", & description="Parameter to reduce the expansion coefficients in RI for periodic GW. Removes all "// & "eigenvectors and eigenvalues of M_PQ(k=0) that are smaller than EPS_EIGVAL_S. ", & - usage="EPS_EIGVAL_S 1.0E-3", & + usage="EPS_EIGVAL_S_GAMMA 1.0E-3", & default_r_val=0.0_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -2169,7 +2169,7 @@ CONTAINS description="Use a Polak-Ribiere update of the search vector in CG instead of the Fletcher "// & "Reeves update. Improves the convergence with modified step sizes. "// & "Ignored with other methods than CG.", & - usage="ENFORCE_DECREASE T", & + usage="DO_POLAK_RIBIERE T", & lone_keyword_l_val=.TRUE., & default_l_val=.FALSE.) CALL section_add_keyword(section, keyword) @@ -2204,7 +2204,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="EPS_CONV", & description="Target accuracy for Z-vector euation solution.", & - usage="EPS 1.e-6", default_r_val=1.e-6_dp) + usage="EPS_CONV 1.e-6", default_r_val=1.e-6_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -2333,7 +2333,7 @@ CONTAINS name="SCALE_COULOMB", & description="Scaling factor of (truncated) Coulomb potential in mixed (truncated) Coulomb/Longrange potential. "// & "Only valid when mixed potential is requested.", & - usage="OMEGA 0.5", type_of_var=real_t, & + usage="SCALE_COULOMB 0.5", type_of_var=real_t, & default_r_val=1.0_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -2343,7 +2343,7 @@ CONTAINS name="SCALE_LONGRANGE", & description="Scaling factor of longrange Coulomb potential in mixed (truncated) Coulomb/Longrange potential. "// & "Only valid when mixed potential is requested.", & - usage="OMEGA 0.5", type_of_var=real_t, & + usage="SCALE_LONGRANGE 0.5", type_of_var=real_t, & default_r_val=1.0_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_opt.F b/src/input_cp2k_opt.F index 5ebbe53cea..f3b962212c 100644 --- a/src/input_cp2k_opt.F +++ b/src/input_cp2k_opt.F @@ -181,14 +181,14 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="SPIN_DENS_CONV_MAX", & description="Convergence criterion for "// & "the maximum electron density difference.", & - usage="DENS_CONV_MAX 0.01", default_r_val=0.01_dp) + usage="SPIN_DENS_CONV_MAX 0.01", default_r_val=0.01_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="SPIN_DENS_CONV_INT", & description="Convergence criterion for "// & "the integrated electron density difference.", & - usage="DENS_CONV_INT 0.1", default_r_val=0.1_dp) + usage="SPIN_DENS_CONV_INT 0.1", default_r_val=0.1_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -234,7 +234,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="VW_SMOOTH_CUT_RANGE", & description="Smooth cutoff range for von Weizsacker potential in "// & "the FAB optimization procedure.", & - usage="VW_CUTOFF 1.0", default_r_val=1.0_dp) + usage="VW_SMOOTH_CUT_RANGE 1.0", default_r_val=1.0_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -242,7 +242,7 @@ CONTAINS description="Specifies the guess of the embedding "// & "potential. For optimization in finite basis (not grid optimization) "// & "in is a constant part to be added to the one in finite basis. ", & - usage="DEGREES_OF_FREEDOM ALL", & + usage="POT_GUESS NONE", & enum_c_vals=s2a("NONE", "DIFF", "Fermi_Amaldi", "RESP"), & enum_desc=s2a("Initial guess is zero grid.", & "Initial density difference. A euristic but working approach.", & @@ -358,14 +358,14 @@ CONTAINS description="Convergence criterion for "// & "the maximum element of the beta-spin density "// & "matrix difference.", & - usage="DM_CONV_MAX 0.01", default_r_val=0.01_dp) + usage="BETA_DM_CONV_MAX 0.01", default_r_val=0.01_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="BETA_DM_CONV_INT", & description="Convergence criterion for "// & "the total beta-spin density matrix difference.", & - usage="DM_CONV_INT 0.1", default_r_val=0.1_dp) + usage="BETA_DM_CONV_INT 0.1", default_r_val=0.1_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_poisson.F b/src/input_cp2k_poisson.F index 031f9a3a24..4a3a51a6d8 100644 --- a/src/input_cp2k_poisson.F +++ b/src/input_cp2k_poisson.F @@ -475,7 +475,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="aint_precond", & description="the approximate inverse to use to get the starting point"// & " for the linear solver of the spline3 methods", & - usage="kind spline3", & + usage="aint_precond copy", & default_i_val=precond_spl3_aint, & enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", & "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), & @@ -487,7 +487,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="precond", & description="The preconditioner used"// & " for the linear solver of the spline3 methods", & - usage="kind spline3", & + usage="precond copy", & default_i_val=precond_spl3_3, & enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", & "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), & @@ -821,7 +821,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="base_radii", & description="The base radius of the annulus.", & - usage="base_radius ", unit_str="angstrom", & + usage="base_radii ", unit_str="angstrom", & n_var=2, type_of_var=real_t) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_print_dft.F b/src/input_cp2k_print_dft.F index db40b728a5..e58738835c 100644 --- a/src/input_cp2k_print_dft.F +++ b/src/input_cp2k_print_dft.F @@ -1055,7 +1055,7 @@ CONTAINS name="VEL_REPRS", & description="Calculate expectation values of the el. multipole moments in their velocity "// & "representation during RTP. Implemented up to el. quadrupole moment.", & - usage="VEL_REPS yes", & + usage="VEL_REPRS yes", & repeats=.FALSE., & n_var=1, & default_l_val=.FALSE., & @@ -1343,7 +1343,7 @@ CONTAINS description="Indexes of the atoms minimal basis to be printed as cube files "// & "This keyword can be repeated several times "// & "(useful if you have to specify many indexes).", & - usage="CUBES_LIST 1 2", & + usage="ATOM_LIST 1 2", & n_var=-1, type_of_var=integer_t, repeats=.TRUE.) CALL section_add_keyword(sub_print_key, keyword) CALL keyword_release(keyword) @@ -1655,7 +1655,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="PRINT_CUBES", & description="Print the energy windows to cube files", & - usage="DENSITY_PROPAGATION .TRUE.", & + usage="PRINT_CUBES .TRUE.", & default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) @@ -2480,7 +2480,7 @@ CONTAINS description="Specifies the MO according to "// & "the marks set in MOLECULAR_STATES. The value corresponds to the repetition "// & "of MARK_STATES in MOLECULAR_STATES", & - usage="ORIG_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0) + usage="RESULT_MARKED_STATE 1", type_of_var=integer_t, default_i_val=0) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) @@ -2699,7 +2699,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="aint_precond", & description="the approximate inverse to use to get the starting point"// & " for the linear solver of the spline3 methods", & - usage="kind spline3", & + usage="aint_precond copy", & default_i_val=precond_spl3_aint, & enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", & "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), & @@ -2711,7 +2711,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="precond", & description="The preconditioner used"// & " for the linear solver of the spline3 methods", & - usage="kind spline3", & + usage="precond copy", & default_i_val=precond_spl3_3, & enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", & "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), & diff --git a/src/input_cp2k_projection_rtp.F b/src/input_cp2k_projection_rtp.F index ece4d84a3d..260e2185af 100644 --- a/src/input_cp2k_projection_rtp.F +++ b/src/input_cp2k_projection_rtp.F @@ -100,7 +100,7 @@ CONTAINS "Use this keyword if REFERENCE_TYPE=SCF. "// & "Set to -1 to project on all the MO available. "// & "One file will be generated per index defined.", & - usage="MO_REF_INDEX 1 2", & + usage="REF_MO_INDEX 1 2", & default_i_vals=(/1/), & n_var=-1, type_of_var=integer_t, repeats=.FALSE.) CALL section_add_keyword(section, keyword) @@ -140,7 +140,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="TD_MO_INDEX", & description="Indexes of the time dependent MOs to project on the reference MOs. "// & "Set to -1 to project on all the TD MOs.", & - usage="MO_TD_INDEX 1 2", & + usage="TD_MO_INDEX 1 2", & default_i_vals=(/1/), & n_var=-1, type_of_var=integer_t, repeats=.FALSE.) CALL section_add_keyword(section, keyword) @@ -149,7 +149,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="TD_MO_SPIN", & description="Spin of the TD MOs to consider. 1 for ALPHA spin, 2 for BETA spin. "// & "If the TD calculation is spin independent this key is not used.", & - usage="MO_TD_SPIN 1", & + usage="TD_MO_SPIN 1", & default_i_val=1, & n_var=1, type_of_var=integer_t) CALL section_add_keyword(section, keyword) diff --git a/src/input_cp2k_properties_dft.F b/src/input_cp2k_properties_dft.F index 075365806c..5f877de872 100644 --- a/src/input_cp2k_properties_dft.F +++ b/src/input_cp2k_properties_dft.F @@ -189,7 +189,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", & description="Filter threshold for response density matrix.", & - usage="EPS 1.e-8", default_r_val=def_eps_filter) + usage="EPS_FILTER 1.e-8", default_r_val=def_eps_filter) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -358,7 +358,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="LIST_OF_ATOMS", & description="Specifies a list of atoms.", & - usage="LIST {integer} {integer} .. {integer}", repeats=.TRUE., & + usage="LIST_OF_ATOMS {integer} {integer} .. {integer}", repeats=.TRUE., & n_var=-1, type_of_var=integer_t) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -468,7 +468,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="LIST_OF_ATOMS", & description="Specifies a list of atoms.", & - usage="LIST {integer} {integer} .. {integer}", repeats=.TRUE., & + usage="LIST_OF_ATOMS {integer} {integer} .. {integer}", repeats=.TRUE., & n_var=-1, type_of_var=integer_t) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -520,7 +520,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="MAGNETIC_ORIGIN_REFERENCE", & description="User-defined reference point of the magnetic dipole operator.", & - usage="REFERENCE_POINT x y z", & + usage="MAGNETIC_ORIGIN_REFERENCE x y z", & repeats=.FALSE., n_var=3, type_of_var=real_t, unit_str='bohr') CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -543,7 +543,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="SPATIAL_ORIGIN_REFERENCE", & description="User-defined reference point of the velocity gauge factor/spatial origin.", & - usage="REFERENCE_POINT x y z", & + usage="SPATIAL_ORIGIN_REFERENCE x y z", & repeats=.FALSE., n_var=3, type_of_var=real_t, unit_str='bohr') CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -893,7 +893,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="ATOMS_LIST", & description="list of atoms for which the shift is printed into a file ", & - usage="LIST_ATOMS 1 2", n_var=-1, & + usage="ATOMS_LIST 1 2", n_var=-1, & type_of_var=integer_t, repeats=.TRUE.) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) @@ -992,7 +992,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="ATOMS_LIST", & description="list of atoms for which the indirect spin-spin is printed into a file ", & - usage="LIST_ATOMS 1 2", n_var=-1, & + usage="ATOMS_LIST 1 2", n_var=-1, & type_of_var=integer_t, repeats=.TRUE.) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) @@ -2176,7 +2176,7 @@ CONTAINS "Automatic choice of the k-point mesh for negative "// & "values, i.e. KPOINTS_W -1 -1 -1. "// & "K-point extrapolation of W is automatically switched on.", & - usage="KPOINTS N_x N_y N_z", & + usage="KPOINTS_W N_x N_y N_z", & n_var=3, type_of_var=integer_t, default_i_vals=(/-1, -1, -1/)) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_qmmm.F b/src/input_cp2k_qmmm.F index 4fb4d479c7..fd958cc402 100644 --- a/src/input_cp2k_qmmm.F +++ b/src/input_cp2k_qmmm.F @@ -204,7 +204,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="CENTER_GRID", & description="This keyword specifies whether the QM system is centered in units of the grid spacing.", & - usage="grid_center LOGICAL", & + usage="CENTER_GRID LOGICAL", & default_l_val=.FALSE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -302,7 +302,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="CORR_RADIUS", & description="Specifies the correction radius of the atomic kinds"// & " The correction radius is connected to the use of the compatibility keyword.", & - usage="RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom") + usage="CORR_RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -970,7 +970,7 @@ CONTAINS keyword, __LOCATION__, name="CORR_RADIUS", & description="Overwrite the specification of the correction radius only for the MM atom involved in the link. "// & "Default is to use the same correction radius as for the specified type.", & - usage="RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom") + usage="CORR_RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1006,7 +1006,7 @@ CONTAINS " This keyword affects only the QM/MM potential, it doesn't affect the electrostatic in"// & " the classical part of the code."// & " Default 1.0 i.e. no charge rescaling of the MM atom of the QM/MM link bond.", & - usage="SCALE_FACTOR real", n_var=1, type_of_var=real_t, & + usage="QMMM_SCALE_FACTOR real", n_var=1, type_of_var=real_t, & default_r_val=CHARGE_SCALE_FACTOR) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1019,7 +1019,7 @@ CONTAINS " This keyword modifies the MM charge in FIST. The modified charge will be used then also"// & " for the generation of the QM/MM potential. "// & "Default 1.0 i.e. no charge rescaling of the MM atom of the QM/MM link bond.", & - usage="SCALE_FACTOR real", n_var=1, type_of_var=real_t, & + usage="FIST_SCALE_FACTOR real", n_var=1, type_of_var=real_t, & default_r_val=CHARGE_SCALE_FACTOR) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1058,7 +1058,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="CORR_RADIUS", & description="Specifies the correction radius used for the QM/MM electrostatic coupling after movement", & - usage="RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom", default_r_val=0.0_dp) + usage="CORR_RADIUS real", n_var=1, type_of_var=real_t, unit_str="angstrom", default_r_val=0.0_dp) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) @@ -1102,7 +1102,7 @@ CONTAINS CALL keyword_create( & keyword, __LOCATION__, name="CORR_RADIUS", & description="Specifies the correction radius used for the QM/MM electrostatic coupling for the added source", & - usage="RADIUS real", n_var=1, unit_str="angstrom", & + usage="CORR_RADIUS real", n_var=1, unit_str="angstrom", & default_r_val=cp_unit_to_cp2k(RADIUS_QMMM_DEFAULT, "angstrom")) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) @@ -1155,7 +1155,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="aint_precond", & description="the approximate inverse to use to get the starting point"// & " for the linear solver of the spline3 methods", & - usage="kind spline3", & + usage="aint_precond copy", & default_i_val=precond_spl3_aint, & enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", & "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), & @@ -1167,7 +1167,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="precond", & description="The preconditioner used"// & " for the linear solver of the spline3 methods", & - usage="kind spline3", & + usage="precond copy", & default_i_val=precond_spl3_3, & enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", & "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), & diff --git a/src/input_cp2k_resp.F b/src/input_cp2k_resp.F index 89b1e40555..4096aaaa5e 100644 --- a/src/input_cp2k_resp.F +++ b/src/input_cp2k_resp.F @@ -382,7 +382,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="RMAX_KIND", & description="Specifies the maximum distance a fit point is away from an atom "// & "of a given kind", & - usage="RMAX 2.5 Br", repeats=.TRUE., & + usage="RMAX_KIND 2.5 Br", repeats=.TRUE., & n_var=-1, type_of_var=char_t) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -390,7 +390,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="RMIN_KIND", & description="Specifies the minimum distance a fit point is away from an atom "// & "of a given kind", & - usage="RMIN 2.1 Br", repeats=.TRUE., & + usage="RMIN_KIND 2.1 Br", repeats=.TRUE., & n_var=-1, type_of_var=char_t) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_scf.F b/src/input_cp2k_scf.F index 360f062adc..ba3a761597 100644 --- a/src/input_cp2k_scf.F +++ b/src/input_cp2k_scf.F @@ -1444,7 +1444,7 @@ CONTAINS description="Name of the reference spin density cube file for fragment A."// & " May include a path. The reference spin density needs to be outputted"// & " on the same grid as the full system (same cutoff and cell, output stride 1).", & - usage="FRAGMENT_A_FILE_NAME ", & + usage="FRAGMENT_A_SPIN_FILE ", & default_lc_val="fragment_a_spin.cube") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1454,7 +1454,7 @@ CONTAINS description="Name of the reference spin density cube file for fragment B."// & " May include a path. The reference spin density needs to be outputted"// & " on the same grid as the full system (same cutoff and cell, output stride 1).", & - usage="FRAGMENT_B_FILE_NAME ", & + usage="FRAGMENT_B_SPIN_FILE ", & default_lc_val="fragment_b_spin.cube") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1697,7 +1697,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="USE_BOHR", & description="Convert the Gaussian radius from angstrom to bohr. This results in a larger "// & "Gaussian than without unit conversion.", & - usage="CAVITY_USE_BOHR TRUE", & + usage="USE_BOHR .TRUE.", & default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_smeagol.F b/src/input_cp2k_smeagol.F index 0420623591..246c0124ac 100644 --- a/src/input_cp2k_smeagol.F +++ b/src/input_cp2k_smeagol.F @@ -114,7 +114,7 @@ CONTAINS ! use a list of atomic indices (AM.SpeciesBS) instead of list of atomic kind labels (AM.SpeciesBS) CALL keyword_create(keyword, __LOCATION__, name="AM.AtomListBS", & description="Specifies a list of atoms to include.", & - usage="AM.SpeciesBS {integer} {integer} .. {integer}", repeats=.FALSE., & + usage="AM.AtomListBS {integer} {integer} .. {integer}", repeats=.FALSE., & n_var=-1, type_of_var=integer_t) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_subsys.F b/src/input_cp2k_subsys.F index f7eb39fc4a..6494a9f8ac 100644 --- a/src/input_cp2k_subsys.F +++ b/src/input_cp2k_subsys.F @@ -724,7 +724,7 @@ CONTAINS description="Specify the units of measurement for the velocities "// & "(currently works only for the path integral code). "// & "All available CP2K units can be used.", & - usage="UNIT angstrom*au_t^-1", & + usage="PINT_UNIT angstrom*au_t^-1", & default_c_val="bohr*au_t^-1") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1111,7 +1111,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="ELEC_CONF", & description="Specifies the electronic configuration used in construction the "// & "atomic initial guess (see the pseudo potential file for the default values).", & - usage="ELEC_COND n_elec(s) n_elec(p) n_elec(d) ... ", & + usage="ELEC_CONF n_elec(s) n_elec(p) n_elec(d) ... ", & n_var=-1, type_of_var=integer_t) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1224,7 +1224,7 @@ CONTAINS description="the radius which defines the atomic region where "// & "the hard compensation density is confined. "// & "should be less than HARD_EXP_RADIUS (GAPW) (Bohr, default equals HARD_EXP_RADIUS)", & - usage="RHO_EXP_RADIUS 0.9", type_of_var=real_t, n_var=1) + usage="RHO0_EXP_RADIUS 0.9", type_of_var=real_t, n_var=1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_tb.F b/src/input_cp2k_tb.F index bdb16cf7f2..789d1cc71d 100644 --- a/src/input_cp2k_tb.F +++ b/src/input_cp2k_tb.F @@ -343,7 +343,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="D2_EXP_PRE", & description="Exp prefactor for damping for the D2 dispersion method,", & - usage="EXP_PRE 2.0", default_r_val=2.0_dp) + usage="D2_EXP_PRE 2.0", default_r_val=2.0_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_thermostats.F b/src/input_cp2k_thermostats.F index 4204126449..97d9a0ee06 100644 --- a/src/input_cp2k_thermostats.F +++ b/src/input_cp2k_thermostats.F @@ -85,7 +85,7 @@ CONTAINS IF (.NOT. my_coupled_thermostat) THEN CALL keyword_create(keyword, __LOCATION__, name="TYPE", & description="Specify the thermostat used for the constant temperature ensembles.", & - usage="thermostat NOSE", & + usage="TYPE NOSE", & default_i_val=do_thermo_nose, & enum_c_vals=s2a("NOSE"), & enum_i_vals=(/do_thermo_nose/), & @@ -158,7 +158,7 @@ CONTAINS IF (.NOT. my_coupled_thermostat) THEN CALL keyword_create(keyword, __LOCATION__, name="TYPE", & description="Specify the thermostat used for the constant temperature ensembles.", & - usage="thermostat NOSE", & + usage="TYPE NOSE", & default_i_val=do_thermo_nose, & enum_c_vals=s2a("NOSE"), & enum_i_vals=(/do_thermo_nose/), & @@ -233,7 +233,7 @@ CONTAINS IF (.NOT. my_coupled_thermostat) THEN CALL keyword_create(keyword, __LOCATION__, name="TYPE", & description="Specify the thermostat used for the constant temperature ensembles.", & - usage="thermostat NOSE", & + usage="TYPE NOSE", & default_i_val=do_thermo_nose, & enum_c_vals=s2a("NOSE", "CSVR", "GLE", "AD_LANGEVIN"), & enum_i_vals=(/do_thermo_nose, & @@ -261,7 +261,7 @@ CONTAINS ELSE CALL keyword_create(keyword, __LOCATION__, name="TYPE", & description="Specify the thermostat used for the constant temperature ensembles.", & - usage="thermostat NOSE", & + usage="TYPE NOSE", & default_i_val=do_thermo_same_as_part, & enum_c_vals=s2a("SAME_AS_PARTICLE", "NOSE", "CSVR"), & enum_i_vals=(/do_thermo_same_as_part, do_thermo_nose, do_thermo_csvr/), & diff --git a/src/input_cp2k_voronoi.F b/src/input_cp2k_voronoi.F index d3e04ed2e8..2d8b92340a 100644 --- a/src/input_cp2k_voronoi.F +++ b/src/input_cp2k_voronoi.F @@ -115,7 +115,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="REFINEMENT_FACTOR", & description="Sets the refinement factor for the Voronoi integration.", & - usage="REFINEMENT 2", n_var=1, default_i_val=1, type_of_var=integer_t) + usage="REFINEMENT_FACTOR 2", n_var=1, default_i_val=1, type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_xas.F b/src/input_cp2k_xas.F index a653e10101..52f44fff6e 100644 --- a/src/input_cp2k_xas.F +++ b/src/input_cp2k_xas.F @@ -448,7 +448,7 @@ CONTAINS "By default, takes the value of QS%EPS_PGF_ORB. Useful if "// & "the former value is tiny due to possible ground state HFX "// & "contributions.", & - usage="EPS_PGS_XAS {real}", & + usage="EPS_PGF_XAS {real}", & type_of_var=real_t) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_xc.F b/src/input_cp2k_xc.F index dd269d3ded..5afc6327dd 100644 --- a/src/input_cp2k_xc.F +++ b/src/input_cp2k_xc.F @@ -760,7 +760,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="K_RHO", & description="Value of the K_rho parameter (default = 0.42).", & - usage="ALPHA 0.42", default_r_val=0.42_dp) + usage="K_RHO 0.42", default_r_val=0.42_dp) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) CALL section_add_subsection(section, subsection) @@ -844,7 +844,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="C_CAA", & description="B97 C parameters for opposite spin correlation.", & - usage="C_CAB ", & + usage="C_CAA ", & default_r_vals=(/0.17_dp, 2.35_dp, -2.55_dp/), & type_of_var=real_t, n_var=3) CALL section_add_keyword(section, keyword) @@ -1089,7 +1089,7 @@ CONTAINS description="Parameters for the short-range bond correction to the DFT-D3 model. "// & "s*(za*zb)^t1*EXP(-g*dr*r0ab^t2), parameters: s, g, t1, t2 "// & "Defaults: s=0.08, g=10.0, t1=0.5, t2=-1.0 ", & - usage="SHORT_RANGE_CORRECTION_PARAMETRS", default_r_vals=(/0.08_dp, 10.0_dp, 0.5_dp, -1.0_dp/), & + usage="SHORT_RANGE_CORRECTION_PARAMETERS", default_r_vals=(/0.08_dp, 10.0_dp, 0.5_dp, -1.0_dp/), & n_var=4, type_of_var=real_t) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) @@ -1309,7 +1309,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="DENSITY_SMOOTH_CUTOFF_RANGE", & description="Parameter for the smoothing procedure in xc calculation", & - usage="gradient_cutoff {real}", default_r_val=0.0_dp) + usage="DENSITY_SMOOTH_CUTOFF_RANGE {real}", default_r_val=0.0_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_optimize_basis.F b/src/input_optimize_basis.F index a8b07d8f7b..e6301f74a6 100644 --- a/src/input_optimize_basis.F +++ b/src/input_optimize_basis.F @@ -124,7 +124,7 @@ CONTAINS "The first entry corresponds to the original basis sets. Every further value is assigned to the combinations "// & "in the order given for BASIS_COMBINATIONS.", & repeats=.TRUE., & - usage="CONTITION_WEIGHT REAL ", default_r_val=1.0_dp) + usage="CONDITION_WEIGHT REAL ", default_r_val=1.0_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -177,7 +177,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="BASIS_SET", & description="The name of the basis set for the kind. Has to be specified in BASIS_TEMPLATE_FILE.", & - usage="H", default_c_val="DEFAULT") + usage="BASIS_SET H", default_c_val="DEFAULT") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -268,7 +268,7 @@ CONTAINS description="Specifies the reference basis ID which is used as template to create the new set. "// & "The original basis has ID 0. All following sets are counted in order as specified in the Input."// & " The descriptors always assume the structure of the input basis set.", & - repeats=.FALSE., usage="REFERNCE_SET INTEGER", default_i_val=0) + repeats=.FALSE., usage="REFERENCE_SET INTEGER", default_i_val=0) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/motion/input_cp2k_md.F b/src/motion/input_cp2k_md.F index 4ebe46699c..805536e1ed 100644 --- a/src/motion/input_cp2k_md.F +++ b/src/motion/input_cp2k_md.F @@ -857,7 +857,7 @@ CONTAINS description="Maximum accepted temperature deviation"// & " from the expected value, for the fast motion."// & " If 0, no rescaling is performed", & - usage="temp_tol 0.0", default_r_val=0.0_dp, unit_str='K') + usage="temp_tol_fast 0.0", default_r_val=0.0_dp, unit_str='K') CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -865,7 +865,7 @@ CONTAINS description="Maximum accepted temperature deviation"// & " from the expected value, for the slow motion."// & " If 0, no rescaling is performed", & - usage="temp_tol 0.0", default_r_val=0.0_dp, unit_str='K') + usage="temp_tol_slow 0.0", default_r_val=0.0_dp, unit_str='K') CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/start/input_cp2k.F b/src/start/input_cp2k.F index 16ce426155..d02ec29d66 100644 --- a/src/start/input_cp2k.F +++ b/src/start/input_cp2k.F @@ -237,7 +237,7 @@ CONTAINS "Klimes, Kresse, JCTC 10, 2498 (2014), Eq. 30. Printed is the L1-error (=minimax "// & "error for a given range and a given number of grid points. The input parameter is "// & "the given number of different Rc values.", & - usage="MINIMAX 1000", default_i_val=0) + usage="LEAST_SQ_FT 1000", default_i_val=0) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -718,7 +718,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="MAX_JOBS_PER_GROUP", & variants=(/"MAX_JOBS"/), & description="maximum number of jobs executed per group", & - usage="max_step 4", default_i_val=65535) + usage="MAX_JOBS_PER_GROUP 4", default_i_val=65535) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -966,17 +966,17 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="K", & description="Dimension 1 of C", & - usage="A 1024", default_i_val=256) + usage="K 1024", default_i_val=256) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="M", & description="Inner dimension M ", & - usage="A 1024", default_i_val=256) + usage="M 1024", default_i_val=256) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="N", & description="Dimension 2 of C", & - usage="A 1024", default_i_val=256) + usage="N 1024", default_i_val=256) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -988,7 +988,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="NCOL_BLOCK", & description="block_size for cols", & - usage="nrow_block 64", default_i_val=32) + usage="NCOL_BLOCK 64", default_i_val=32) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1132,17 +1132,17 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="M", & description="Dimension 1 of C", & - usage="A 1024", default_i_val=256) + usage="M 1024", default_i_val=256) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="N", & description="Dimension 2 of C", & - usage="A 1024", default_i_val=256) + usage="N 1024", default_i_val=256) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="K", & description="Inner dimension M ", & - usage="A 1024", default_i_val=256) + usage="K 1024", default_i_val=256) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1212,13 +1212,13 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="BSPARSITY", & description="Sparsity of B matrix", & - usage="ASPARSITY 80", default_r_val=0.0_dp) + usage="BSPARSITY 80", default_r_val=0.0_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="CSPARSITY", & description="Sparsity of C matrix", & - usage="ASPARSITY 90", default_r_val=0.0_dp) + usage="CSPARSITY 90", default_r_val=0.0_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1272,17 +1272,17 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="M", & description="Dimension 1 of C", & - usage="A 1024", default_i_val=256) + usage="M 1024", default_i_val=256) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="N", & description="Dimension 2 of C", & - usage="A 1024", default_i_val=256) + usage="N 1024", default_i_val=256) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="K", & description="Inner dimension M ", & - usage="A 1024", default_i_val=256) + usage="K 1024", default_i_val=256) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1330,13 +1330,13 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="BSPARSITY", & description="Sparsity of B matrix", & - usage="ASPARSITY 80", default_r_val=0.0_dp) + usage="BSPARSITY 80", default_r_val=0.0_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="CSPARSITY", & description="Sparsity of C matrix", & - usage="ASPARSITY 90", default_r_val=0.0_dp) + usage="CSPARSITY 90", default_r_val=0.0_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/start/input_cp2k_motion.F b/src/start/input_cp2k_motion.F index 5b6c656f4a..e751a80430 100644 --- a/src/start/input_cp2k_motion.F +++ b/src/start/input_cp2k_motion.F @@ -242,7 +242,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="ENSEMBLE", & description="Specify the type of simulation", & - usage="PROGRAM (TRADITIONAL|GEMC_NVT|GEMC_NPT|VIRIAL)", & + usage="ENSEMBLE (TRADITIONAL|GEMC_NVT|GEMC_NPT|VIRIAL)", & enum_c_vals=s2a("TRADITIONAL", "GEMC_NVT", "GEMC_NPT", "VIRIAL"), & enum_i_vals=(/do_mc_traditional, do_mc_gemc_nvt, do_mc_gemc_npt, do_mc_virial/), & default_i_val=do_mc_traditional) @@ -1122,7 +1122,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="METHOD", & description="Specify which kind of method to use for locating transition states", & citations=(/Henkelman1999/), & - usage="TYPE (DIMER)", & + usage="METHOD (DIMER)", & enum_c_vals=s2a("DIMER"), & enum_desc=s2a("Uses the dimer method to optimize transition states."), & enum_i_vals=(/default_dimer_method_id/), & @@ -1152,7 +1152,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="ANGLE_TOLERANCE", & description="This keyword sets the value of the tolerance angle for the line search"// & " performed to optimize the orientation of the dimer.", & - usage="ANGLE_TOL {real}", unit_str='rad', & + usage="ANGLE_TOLERANCE {real}", unit_str='rad', & default_r_val=cp_unit_to_cp2k(5.0_dp, "deg")) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) @@ -1331,7 +1331,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="FLETCHER_REEVES", & description="Uses FLETCHER-REEVES instead of POLAK-RIBIERE when using Conjugate Gradients", & - usage="FLETCHER-REEVES", & + usage="FLETCHER_REEVES", & default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -2584,7 +2584,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="MIN_CYCLE_LENGTHS_WDG", & description="Density of winding paths "// & "not shorter than the given length", & - repeats=.FALSE., usage=" .. ", & + repeats=.FALSE., usage="MIN_CYCLE_LENGTHS_WDG .. ", & type_of_var=integer_t, n_var=-1) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) @@ -2592,7 +2592,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="MIN_CYCLE_LENGTHS_NON", & description="Density of non-winding paths "// & "not shorter than the given length", & - repeats=.FALSE., usage=" .. ", & + repeats=.FALSE., usage="MIN_CYCLE_LENGTHS_NON .. ", & type_of_var=integer_t, n_var=-1) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) @@ -2600,7 +2600,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="MIN_CYCLE_LENGTHS_ALL", & description="Density of all paths "// & "not shorter than the given length", & - repeats=.FALSE., usage=" .. ", & + repeats=.FALSE., usage="MIN_CYCLE_LENGTHS_ALL .. ", & type_of_var=integer_t, n_var=-1) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) @@ -2675,37 +2675,37 @@ CONTAINS n_keywords=7, n_subsections=0, repeats=.FALSE.) CALL keyword_create(keyword, __LOCATION__, name="PROJECTED_AREA", & description="Projected area vector for all environments", & - repeats=.TRUE., usage=" .. ", & + repeats=.TRUE., usage="PROJECTED_AREA .. ", & type_of_var=real_t, n_var=-1) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="PROJECTED_AREA_2", & description="Projected area vector squared for all environments", & - repeats=.TRUE., usage=" .. ", & + repeats=.TRUE., usage="PROJECTED_AREA_2 .. ", & type_of_var=real_t, n_var=-1) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="WINDING_NUMBER_2", & description="Winding number vector squared for all environments", & - repeats=.TRUE., usage=" .. ", & + repeats=.TRUE., usage="WINDING_NUMBER_2 .. ", & type_of_var=real_t, n_var=-1) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="MOMENT_OF_INERTIA", & description="Moment of inertia vector for all environments", & - repeats=.TRUE., usage=" .. ", & + repeats=.TRUE., usage="MOMENT_OF_INERTIA .. ", & type_of_var=real_t, n_var=-1) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RDF", & description="Radial distributions averaged over all environments", & - repeats=.TRUE., usage=" .. ", & + repeats=.TRUE., usage="RDF .. ", & type_of_var=real_t, n_var=-1) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="RHO", & description="Spatial distributions averaged over all environments", & - repeats=.TRUE., usage=" .. ", & + repeats=.TRUE., usage="RHO .. ", & type_of_var=real_t, n_var=-1) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) diff --git a/src/tmc/input_cp2k_tmc.F b/src/tmc/input_cp2k_tmc.F index 4aa1c4b009..0194cee185 100644 --- a/src/tmc/input_cp2k_tmc.F +++ b/src/tmc/input_cp2k_tmc.F @@ -90,7 +90,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, & name="GROUP_ANLYSIS_NR", & description="amount of groups (cores) for analysing the configurations", & - usage="GROUP_ANALYSIS_NR {INTEGER}", & + usage="GROUP_ANLYSIS_NR {INTEGER}", & default_i_val=1, lone_keyword_i_val=1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -107,7 +107,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, & name="RND_DETERMINISTIC", & description="the initialisation number for the random number generator", & - usage="RND_INIT {INTEGER}", & + usage="RND_DETERMINISTIC {INTEGER}", & default_i_val=-1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -124,7 +124,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, & name="NR_TEMPERATURE", & description="the number of different temperature for parallel tempering", & - usage="NR_TEMP {INTEGER}", & + usage="NR_TEMPERATURE {INTEGER}", & default_i_val=1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -250,7 +250,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, & name="RESTART_IN", & description="if existing use the last restart file", & - usage="RESTART or RSTART {FILENAME}", & + usage="RESTART_IN {FILENAME}", & default_c_val="", lone_keyword_c_val=tmc_default_unspecified_name) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -263,7 +263,7 @@ CONTAINS "If the value is 0, no restart file is written at all. "// & "The frequency specifies is related "// & "to the calculated Markov chain elements", & - usage="RESTART or RESTART {INTEGER}", & + usage="RESTART_OUT {INTEGER}", & default_i_val=-1, lone_keyword_i_val=-9) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -535,7 +535,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, & name="NR_TEMPERATURE", & description="the number of different temperature for parallel tempering", & - usage="NR_TEMP {INTEGER}", & + usage="NR_TEMPERATURE {INTEGER}", & default_i_val=1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -632,7 +632,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="PREFIX_ANA_FILES", & description="specifies a prefix for all analysis files.", & - usage="ANA_FILES_PREFIX {prefix}", & + usage="PREFIX_ANA_FILES {prefix}", & default_c_val="") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword)