30 #include "./base/base_uses.f90"
35 LOGICAL,
PRIVATE,
PARAMETER :: debug_this_module = .true.
36 CHARACTER(len=*),
PARAMETER,
PRIVATE :: moduleN =
'input_cp2k_eip'
50 TYPE(section_type),
POINTER :: section
52 TYPE(keyword_type),
POINTER :: keyword
53 TYPE(section_type),
POINTER :: subsection
57 cpassert(.NOT.
ASSOCIATED(section))
59 description=
"This section contains all information to run an "// &
60 "Empirical Interatomic Potential (EIP) calculation.", &
61 n_keywords=1, n_subsections=1, repeats=.false.)
63 NULLIFY (subsection, keyword)
66 description=
"Selects the empirical interaction potential model", &
67 usage=
"EIP_MODEL BAZANT", type_of_var=
enum_t, &
68 n_var=1, repeats=.false., variants=(/
"EIP-MODEL"/), &
69 enum_c_vals=s2a(
"BAZANT",
"EDIP",
"LENOSKY"), &
71 enum_desc=s2a(
"Bazant potentials", &
72 "Environment-Dependent Interatomic Potential", &
73 "Lenosky potentials"), &
78 CALL create_eip_print_section(subsection)
91 SUBROUTINE create_eip_print_section(section)
92 TYPE(section_type),
POINTER :: section
94 TYPE(section_type),
POINTER :: print_key
98 cpassert(.NOT.
ASSOCIATED(section))
100 description=
"Section of possible print options in EIP code.", &
101 n_keywords=0, n_subsections=6, repeats=.false.)
106 description=
"Controls the printing of the EIP energies.", &
112 description=
"Controls the printing of the variance of the EIP energies.", &
118 description=
"Controls the printing of the EIP forces.", &
124 description=
"Controls the printing of the average coordination number.", &
130 description=
"Controls the printing of the variance of the coordination number.", &
136 description=
"Controls the printing of the number of function calls.", &
141 END SUBROUTINE create_eip_print_section
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
integer, parameter, public medium_print_level
integer, parameter, public high_print_level
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Utilities for string manipulations.