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(git:6a2e663)
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(git:6a2e663)
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calculates a functional from libxc and its derivatives More...
Functions/Subroutines | |
| logical function, public | libxc_check_existence_in_libxc (libxc_params) |
| This function checks whether a functional name belongs to LibXC. More... | |
| integer function, public | libxc_get_reference_length (libxc_params, lsd) |
| This function returns the maximum length of the reference string for a given LibXC functional. More... | |
| subroutine, public | libxc_add_sections (section) |
| ... More... | |
| subroutine, public | libxc_lda_info (libxc_params, reference, shortform, needs, max_deriv, print_warn) |
| info about the functional from libxc More... | |
| subroutine, public | libxc_lsd_info (libxc_params, reference, shortform, needs, max_deriv, print_warn) |
| info about the functional from libxc More... | |
| subroutine, public | libxc_version_info (version) |
| info about the LibXC version More... | |
| subroutine, public | libxc_lda_eval (rho_set, deriv_set, grad_deriv, libxc_params) |
| evaluates the functional from libxc More... | |
| subroutine, public | libxc_lsd_eval (rho_set, deriv_set, grad_deriv, libxc_params) |
| evaluates the functional from libxc More... | |
calculates a functional from libxc and its derivatives
WARNING: In the subroutine libxc_lsd_calc, it could be that the ordering for the 1st index of v2lapltau, v2rholapl, v2rhotau, v2sigmalapl and v2sigmatau is not correct. For the moment it does not matter since the calculation of the 2nd derivatives for meta-GGA functionals is not implemented in CP2K.
| logical function, public xc_libxc::libxc_check_existence_in_libxc | ( | type(section_vals_type), intent(in), pointer | libxc_params | ) |
This function checks whether a functional name belongs to LibXC.
| libxc_params | (possible) LibXC input section |
Definition at line 137 of file xc_libxc.F.
| integer function, public xc_libxc::libxc_get_reference_length | ( | type(section_vals_type), intent(in), pointer | libxc_params, |
| logical, intent(in) | lsd | ||
| ) |
This function returns the maximum length of the reference string for a given LibXC functional.
| libxc_params | LibXC input section |
| lsd | spin polarized calculation |
Definition at line 158 of file xc_libxc.F.
| subroutine, public xc_libxc::libxc_add_sections | ( | type(section_type), intent(in), pointer | section | ) |
...
| section | ... |
Definition at line 205 of file xc_libxc.F.
| subroutine, public xc_libxc::libxc_lda_info | ( | type(section_vals_type), pointer | libxc_params, |
| character(len=*), intent(out), optional | reference, | ||
| character(len=*), intent(out), optional | shortform, | ||
| type(xc_rho_cflags_type), intent(inout), optional | needs, | ||
| integer, intent(out), optional | max_deriv, | ||
| logical, intent(in), optional | print_warn | ||
| ) |
info about the functional from libxc
| libxc_params | input parameter (functional name, scaling and parameters) |
| reference | string with the reference of the actual functional |
| shortform | string with the shortform of the functional name |
| needs | the components needed by this functional are set to true (does not set the unneeded components to false) |
| max_deriv | maximum implemented derivative of the xc functional |
| print_warn | whether to print warning about development status of a functional |
Definition at line 307 of file xc_libxc.F.
| subroutine, public xc_libxc::libxc_lsd_info | ( | type(section_vals_type), pointer | libxc_params, |
| character(len=*), intent(out), optional | reference, | ||
| character(len=*), intent(out), optional | shortform, | ||
| type(xc_rho_cflags_type), intent(inout), optional | needs, | ||
| integer, intent(out), optional | max_deriv, | ||
| logical, intent(in), optional | print_warn | ||
| ) |
info about the functional from libxc
| libxc_params | input parameter (functional name, scaling and parameters) |
| reference | string with the reference of the actual functional |
| shortform | string with the shortform of the functional name |
| needs | the components needed by this functional are set to true (does not set the unneeded components to false) |
| max_deriv | maximum implemented derivative of the xc functional |
| print_warn | whether to print warning about development status of a functional |
Definition at line 415 of file xc_libxc.F.
| subroutine, public xc_libxc::libxc_version_info | ( | character(len=*), intent(out) | version | ) |
| subroutine, public xc_libxc::libxc_lda_eval | ( | type(xc_rho_set_type), intent(in) | rho_set, |
| type(xc_derivative_set_type), intent(in) | deriv_set, | ||
| integer, intent(in) | grad_deriv, | ||
| type(section_vals_type), pointer | libxc_params | ||
| ) |
evaluates the functional from libxc
| rho_set | the density where you want to evaluate the functional |
| deriv_set | place where to store the functional derivatives (they are added to the derivatives) |
| grad_deriv | degree of the derivative that should be evaluated, if positive all the derivatives up to the given degree are evaluated, if negative only the given degree is calculated |
| libxc_params | input parameter (functional name, scaling and parameters) |
Definition at line 542 of file xc_libxc.F.
| subroutine, public xc_libxc::libxc_lsd_eval | ( | type(xc_rho_set_type), intent(in) | rho_set, |
| type(xc_derivative_set_type), intent(in) | deriv_set, | ||
| integer, intent(in) | grad_deriv, | ||
| type(section_vals_type), pointer | libxc_params | ||
| ) |
evaluates the functional from libxc
| rho_set | the density where you want to evaluate the functional |
| deriv_set | place where to store the functional derivatives (they are added to the derivatives) |
| grad_deriv | degree of the derivative that should be evaluated, if positive all the derivatives up to the given degree are evaluated, if negative only the given degree is calculated |
| libxc_params | input parameter (functional name, scaling and parameters) |
Definition at line 777 of file xc_libxc.F.
1.9.1