26 #include "./base/base_uses.f90"
31 CHARACTER(len=*),
PARAMETER,
PRIVATE :: moduleN =
'input_cp2k_exstate'
43 TYPE(section_type),
POINTER :: section
45 TYPE(keyword_type),
POINTER :: keyword
47 cpassert(.NOT.
ASSOCIATED(section))
50 CALL section_create(section, __location__, name=
"EXCITED_STATES", &
51 description=
"Sets the various options for Excited State Potential Energy Calculations", &
52 n_keywords=1, n_subsections=0, repeats=.false.)
54 CALL keyword_create(keyword, __location__, name=
"_SECTION_PARAMETERS_", &
55 description=
"Controls the activation of the excited states", &
56 usage=
"&EXCITED_STATES T", &
57 default_l_val=.false., &
58 lone_keyword_l_val=.true.)
63 description=
"Excited state to be used in calculation. Negative values indicate state following.", &
69 CALL keyword_create(keyword, __location__, name=
"XC_KERNEL_METHOD", &
70 description=
"Method to evaluate XC Kernel contributions to forces", &
71 usage=
"XC_KERNEL_METHOD (BEST_AVAILABLE|ANALYTIC|NUMERIC)", &
72 enum_c_vals=s2a(
"BEST_AVAILABLE",
"ANALYTIC",
"NUMERIC"), &
79 description=
"Step size for finite difference calculation of functional derivatives.", &
80 usage=
"EPS_DELTA_RHO 1.E-02", &
81 default_r_val=1.e-03_dp)
86 description=
"Order of finite differentiation formula used for functional derivatives.", &
87 usage=
"DIFF_ORDER 4", &
92 CALL keyword_create(keyword, __location__, name=
"OVERLAP_DELTAT", &
93 description=
"Keyword for the computation of the overlap matrix between two consecutive time steps.", &
94 usage=
"OVERLAP_DELTAT", &
95 default_l_val=.false., &
96 lone_keyword_l_val=.true.)
101 description=
"Activate printing of intermediate forces in excited state force calculations.", &
102 usage=
"DEBUG_FORCES T", &
103 default_l_val=.false., &
104 lone_keyword_l_val=.true.)
Defines the basic variable types.
integer, parameter, public dp
Utilities for string manipulations.