TABLE OF CONTENTS
- ABINIT/m_libpaw_libxc
- ABINIT/m_libpaw_libxc_funcs
- libpaw_libxc_funcs/libpaw_libxc_is_tb09
- libpaw_libxc_funcs/libpaw_libxc_set_hybridparams
- libpaw_libxc_funcs/libpaw_libxcset_c_tb09
- m_libpaw_libxc_funcs/char_c_to_f
- m_libpaw_libxc_funcs/char_f_to_c
- m_libpaw_libxc_funcs/libpaw_libxc_check
- m_libpaw_libxc_funcs/libpaw_libxc_compute_tb09
- m_libpaw_libxc_funcs/libpaw_libxc_constants_load
- m_libpaw_libxc_funcs/libpaw_libxc_depends_on_temp
- m_libpaw_libxc_funcs/libpaw_libxc_end
- m_libpaw_libxc_funcs/libpaw_libxc_family_from_id
- m_libpaw_libxc_funcs/libpaw_libxc_fullname
- m_libpaw_libxc_funcs/libpaw_libxc_get_hybridparams
- m_libpaw_libxc_funcs/libpaw_libxc_getid
- m_libpaw_libxc_funcs/libpaw_libxc_getrefs
- m_libpaw_libxc_funcs/libpaw_libxc_getvxc
- m_libpaw_libxc_funcs/libpaw_libxc_gga_from_hybrid
- m_libpaw_libxc_funcs/libpaw_libxc_has_k3xc
- m_libpaw_libxc_funcs/libpaw_libxc_has_kxc
- m_libpaw_libxc_funcs/libpaw_libxc_init
- m_libpaw_libxc_funcs/libpaw_libxc_is_hybrid
- m_libpaw_libxc_funcs/libpaw_libxc_is_hybrid_from_id
- m_libpaw_libxc_funcs/libpaw_libxc_isgga
- m_libpaw_libxc_funcs/libpaw_libxc_islda
- m_libpaw_libxc_funcs/libpaw_libxc_ismgga
- m_libpaw_libxc_funcs/libpaw_libxc_ixc
- m_libpaw_libxc_funcs/libpaw_libxc_needs_laplacian
- m_libpaw_libxc_funcs/libpaw_libxc_needs_temperature
- m_libpaw_libxc_funcs/libpaw_libxc_nspin
- m_libpaw_libxc_funcs/libpaw_libxc_set_temp
- m_libpaw_libxc_funcs/libpaw_libxc_set_temperature
ABINIT/m_libpaw_libxc [ Modules ]
NAME
m_libpaw_libxc
FUNCTION
Module used to interface libPAW with host code. At present, two cases are implemented: - Use of ABINIT m_libxc_functional module - Use of embedded m_libpaw_libxc_funcs module
COPYRIGHT
Copyright (C) 2014-2024 ABINIT group (MT) This file is distributed under the terms of the GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt .
SOURCE
2501 module m_libpaw_libxc 2502 2503 #if defined HAVE_LIBPAW_ABINIT 2504 use libxc_functionals 2505 2506 #else 2507 use m_libpaw_libxc_funcs, only : & 2508 & libxc_functionals_check => libpaw_libxc_check, & 2509 & libxc_functionals_init => libpaw_libxc_init, & 2510 & libxc_functionals_end => libpaw_libxc_end, & 2511 & libxc_functionals_fullname => libpaw_libxc_fullname, & 2512 & libxc_functionals_getid => libpaw_libxc_getid, & 2513 & libxc_functionals_family_from_id => libpaw_libxc_family_from_id, & 2514 & libxc_functionals_ixc => libpaw_libxc_ixc, & 2515 & libxc_functionals_isgga => libpaw_libxc_isgga, & 2516 & libxc_functionals_ismgga => libpaw_libxc_ismgga, & 2517 & libxc_functionals_is_tb09 => libpaw_libxc_is_tb09, & 2518 & libxc_functionals_needs_laplacian => libpaw_libxc_needs_laplacian, & 2519 & libxc_functionals_needs_temperature => libpaw_libxc_needs_temperature, & 2520 & libxc_functionals_set_temperature => libpaw_libxc_set_temperature, & 2521 & libxc_functionals_has_kxc => libpaw_libxc_has_kxc, & 2522 & libxc_functionals_has_k3xc => libpaw_libxc_has_k3xc, & 2523 & libxc_functionals_nspin => libpaw_libxc_nspin, & 2524 & libxc_functionals_is_hybrid => libpaw_libxc_is_hybrid, & 2525 & libxc_functionals_is_hybrid_from_id => libpaw_libxc_is_hybrid_from_id, & 2526 & libxc_functionals_get_hybridparams => libpaw_libxc_get_hybridparams, & 2527 & libxc_functionals_set_hybridparams => libpaw_libxc_set_hybridparams, & 2528 & libxc_functionals_gga_from_hybrid => libpaw_libxc_gga_from_hybrid, & 2529 & libxc_functionals_getvxc => libpaw_libxc_getvxc 2530 #endif 2531 2532 implicit none 2533 2534 end module m_libpaw_libxc
ABINIT/m_libpaw_libxc_funcs [ Modules ]
NAME
m_libpaw_libxc_funcs
FUNCTION
Module containing interfaces to the LibXC library, for exchange correlation potentials and energies.
COPYRIGHT
Copyright (C) 2015-2024 ABINIT group (MO, MT) This file is distributed under the terms of the GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt .
NOTES
This file comes directly from m_libpaw_libxc.F90 module delivered with ABINIT. It defines a structured datatype (libpaw_libxc_type) and associated methods to initialize/finalize it and get properties from it. * It uses by default a global variable (paw_xc_global, libpaw_libxc_type) which has to be initialized/finalized with the libpaw_libxc_init and libpaw_libxc_end methods. * It is also possible to define a local (private) variable of type libpaw_libxc_type. For that, the different methods have to be called with an extra optional argument (called xc_funcs in this example): !!!!! call libpaw_libxc_init(ixc,nspden,xc_funcs) !!!!! call libpaw_libxc_end(xc_funcs)
SOURCE
30 !Need iso C bindings provided by the compiler 31 #define LIBPAW_ISO_C_BINDING 1 32 33 #include "libpaw.h" 34 35 module m_libpaw_libxc_funcs 36 37 USE_DEFS 38 USE_MSG_HANDLING 39 USE_MEMORY_PROFILING 40 41 !ISO C bindings are mandatory 42 #ifdef LIBPAW_ISO_C_BINDING 43 use, intrinsic :: iso_c_binding 44 #endif 45 46 implicit none 47 private 48 49 !Public functions 50 public :: libpaw_libxc_check ! Check if the code has been compiled with libXC 51 public :: libpaw_libxc_init ! Initialize a set of XC functional(s), from libXC 52 public :: libpaw_libxc_end ! End usage of a set of libXC functional(s) 53 public :: libpaw_libxc_fullname ! Return full name of a set of XC functional(s) 54 public :: libpaw_libxc_getid ! Return identifer of a XC functional, from its name 55 public :: libpaw_libxc_family_from_id ! Retrieve family of a XC functional, from its id 56 public :: libpaw_libxc_ixc ! The value of ixc used to initialize the XC functional(s) 57 public :: libpaw_libxc_islda ! Return TRUE if the set of XC functional(s) is LDA 58 public :: libpaw_libxc_isgga ! Return TRUE if the set of XC functional(s) is GGA or meta-GGA 59 public :: libpaw_libxc_ismgga ! Return TRUE if the set of XC functional(s) is meta-GGA 60 public :: libpaw_libxc_is_tb09 ! Return TRUE if the XC functional is Tran-Blaha 2009. 61 public :: libpaw_libxc_set_c_tb09 ! Set c parameter for Tran-Blaha 2009 functional 62 public :: libpaw_libxc_needs_laplacian ! Return TRUE if the set of XC functional uses LAPLACIAN 63 public :: libpaw_libxc_needs_temperature ! Return TRUE if the set of XC functional(s) uses the elec. temperature 64 public :: libpaw_libxc_set_temperature ! Set electronic temperature in a set of XC functional(s) 65 public :: libpaw_libxc_has_kxc ! Return TRUE if Kxc (3rd der) is available for a set of XC functional(s) 66 public :: libpaw_libxc_has_k3xc ! Return TRUE if K3xc (4th der) is available for a set of XC functional(s) 67 public :: libpaw_libxc_nspin ! The number of spin components for a set of XC functional(s) 68 public :: libpaw_libxc_is_hybrid ! Return TRUE if a set of XC functional(s) is hybrid 69 public :: libpaw_libxc_is_hybrid_from_id ! Return TRUE if a XC functional is hybrid, from its id 70 public :: libpaw_libxc_get_hybridparams ! Retrieve parameter(s) hybrid functional(s) 71 public :: libpaw_libxc_set_hybridparams ! Change parameter(s) of hybrid functional(s) 72 public :: libpaw_libxc_gga_from_hybrid ! Return the id of the XC-GGA used for the hybrid 73 public :: libpaw_libxc_getvxc ! Return XC potential and energy, from input density 74 75 !Private functions 76 private :: libpaw_libxc_compute_tb09 ! Compute c parameter for Tran-Blaha 2009 functional 77 private :: libpaw_libxc_getrefs ! Get references of a single XC functional 78 private :: libpaw_libxc_depends_on_temp ! TRUE if a single functional depends on elec. temperature 79 private :: libpaw_libxc_set_temp ! Set electronic temperature in a single XC functional 80 private :: libpaw_libxc_constants_load ! Load libXC constants from C headers 81 #ifdef LIBPAW_ISO_C_BINDING 82 private :: char_f_to_c ! Convert a string from Fortran to C 83 private :: char_c_to_f ! Convert a string from C to Fortran 84 #endif 85 86 !Public constants (use libpaw_libxc_constants_load to init them) 87 integer,public,save :: LIBPAW_XC_FAMILY_UNKNOWN = -1 88 integer,public,save :: LIBPAW_XC_FAMILY_LDA = 1 89 integer,public,save :: LIBPAW_XC_FAMILY_GGA = 2 90 integer,public,save :: LIBPAW_XC_FAMILY_MGGA = 4 91 integer,public,save :: LIBPAW_XC_FAMILY_LCA = 8 92 integer,public,save :: LIBPAW_XC_FAMILY_OEP = 16 93 integer,public,save :: LIBPAW_XC_FAMILY_HYB_GGA = 32 94 integer,public,save :: LIBPAW_XC_FAMILY_HYB_MGGA = 64 95 integer,public,save :: LIBPAW_XC_FAMILY_HYB_LDA =128 96 integer,public,save :: LIBPAW_XC_FLAGS_HAVE_EXC = 1 97 integer,public,save :: LIBPAW_XC_FLAGS_HAVE_VXC = 2 98 integer,public,save :: LIBPAW_XC_FLAGS_HAVE_FXC = 4 99 integer,public,save :: LIBPAW_XC_FLAGS_HAVE_KXC = 8 100 integer,public,save :: LIBPAW_XC_FLAGS_HAVE_LXC = 16 101 integer,public,save :: LIBPAW_XC_FLAGS_NEEDS_LAPLACIAN= 32768 102 integer,public,save :: LIBPAW_XC_EXCHANGE = 0 103 integer,public,save :: LIBPAW_XC_CORRELATION = 1 104 integer,public,save :: LIBPAW_XC_EXCHANGE_CORRELATION = 2 105 integer,public,save :: LIBPAW_XC_KINETIC = 3 106 integer,public,save :: LIBPAW_XC_SINGLE_PRECISION = 0 107 logical,private,save :: libpaw_xc_constants_initialized=.false. 108 109 !XC functional public type 110 type,public :: libpaw_libxc_type 111 integer :: id ! identifier 112 integer :: family ! LDA, GGA, etc. 113 integer :: kind ! EXCHANGE, CORRELATION, etc. 114 integer :: nspin ! # of spin components 115 integer :: abi_ixc ! Abinit IXC id for this functional 116 logical :: has_exc ! TRUE is exc is available for the functional 117 logical :: has_vxc ! TRUE is vxc is available for the functional 118 logical :: has_fxc ! TRUE is fxc is available for the functional 119 logical :: has_kxc ! TRUE is kxc is available for the functional 120 logical :: needs_laplacian ! TRUE is functional needs laplacian of density 121 logical :: is_hybrid ! TRUE is functional is a hybrid functional 122 real(dp) :: hyb_mixing ! Hybrid functional: mixing factor of Fock contribution (default=0) 123 real(dp) :: hyb_mixing_sr ! Hybrid functional: mixing factor of SR Fock contribution (default=0) 124 real(dp) :: hyb_range ! Range (for separation) for a hybrid functional (default=0) 125 real(dp) :: temperature ! Electronic temperature; if <=0, the functional doesnt depend on it 126 real(dp) :: xc_tb09_c ! Special TB09 functional parameter 127 real(dp) :: sigma_threshold ! Value of a threshold to be applied on density gradient (sigma) 128 ! (temporary dur to a libxc bug) - If <0, apply no filter 129 #ifdef LIBPAW_ISO_C_BINDING 130 type(C_PTR),pointer :: conf => null() ! C pointer to the functional itself 131 #endif 132 end type libpaw_libxc_type 133 134 !List of functionals on which a filter has to be applied on sigma (density gradient) 135 ! This should be done by libXC via _set_sigma_threshold but this is not (libXC 6) 136 real(dp),parameter :: libpaw_sigma_threshold_def = 1.0e-25_dp 137 integer,parameter :: libpaw_n_sigma_filtered = 17 138 character(len=28) :: libpaw_sigma_filtered(libpaw_n_sigma_filtered) = & 139 & ['XC_HYB_GGA_XC_HSE03 ','XC_HYB_GGA_XC_HSE06 ','XC_HYB_GGA_XC_HJS_PBE ',& 140 & 'XC_HYB_GGA_XC_HJS_PBE_SOL ','XC_HYB_GGA_XC_HJS_B88 ','XC_HYB_GGA_XC_HJS_B97X ',& 141 & 'XC_HYB_GGA_XC_LRC_WPBEH ','XC_HYB_GGA_XC_LRC_WPBE ','XC_HYB_GGA_XC_LC_WPBE ',& 142 & 'XC_HYB_GGA_XC_HSE12 ','XC_HYB_GGA_XC_HSE12S ','XC_HYB_GGA_XC_HSE_SOL ',& 143 & 'XC_HYB_GGA_XC_LC_WPBE_WHS ','XC_HYB_GGA_XC_LC_WPBEH_WHS ','XC_HYB_GGA_XC_LC_WPBE08_WHS ',& 144 & 'XC_HYB_GGA_XC_LC_WPBESOL_WHS','XC_HYB_GGA_XC_WHPBE0 '] 145 146 !---------------------------------------------------------------------- 147 148 !Private global XC functional 149 type(libpaw_libxc_type),target,save :: paw_xc_global(2) 150 151 !---------------------------------------------------------------------- 152 153 !Interfaces for C bindings 154 #ifdef LIBPAW_ISO_C_BINDING 155 interface 156 integer(C_INT) function xc_func_init(xc_func,functional,nspin) bind(C,name="xc_func_init") 157 use, intrinsic :: iso_c_binding, only : C_INT,C_PTR 158 integer(C_INT),value :: functional,nspin 159 type(C_PTR) :: xc_func 160 end function xc_func_init 161 end interface 162 ! 163 interface 164 subroutine xc_func_end(xc_func) bind(C,name="xc_func_end") 165 use, intrinsic :: iso_c_binding, only : C_PTR 166 type(C_PTR) :: xc_func 167 end subroutine xc_func_end 168 end interface 169 ! 170 interface 171 integer(C_INT) function xc_functional_get_number(name) & 172 & bind(C,name="xc_functional_get_number") 173 use, intrinsic :: iso_c_binding, only : C_INT,C_PTR 174 type(C_PTR),value :: name 175 end function xc_functional_get_number 176 end interface 177 ! 178 interface 179 type(C_PTR) function xc_functional_get_name(number) & 180 & bind(C,name="xc_functional_get_name") 181 use, intrinsic :: iso_c_binding, only : C_INT,C_PTR 182 integer(C_INT),value :: number 183 end function xc_functional_get_name 184 end interface 185 ! 186 interface 187 integer(C_INT) function xc_family_from_id(id,family,number) & 188 & bind(C,name="xc_family_from_id") 189 use, intrinsic :: iso_c_binding, only : C_INT,C_PTR 190 integer(C_INT),value :: id 191 type(C_PTR),value :: family,number 192 end function xc_family_from_id 193 end interface 194 ! 195 interface 196 subroutine xc_hyb_cam_coef(xc_func,omega,alpha,beta) & 197 & bind(C,name="xc_hyb_cam_coef") 198 use, intrinsic :: iso_c_binding, only : C_DOUBLE,C_PTR 199 real(C_DOUBLE) :: omega,alpha,beta 200 type(C_PTR) :: xc_func 201 end subroutine xc_hyb_cam_coef 202 end interface 203 ! 204 interface 205 subroutine libpaw_xc_get_lda(xc_func,np,rho,zk,vrho,v2rho2,v3rho3) & 206 & bind(C,name="libpaw_xc_get_lda") 207 use, intrinsic :: iso_c_binding, only : C_INT,C_PTR 208 integer(C_INT),value :: np 209 type(C_PTR),value :: rho,zk,vrho,v2rho2,v3rho3 210 type(C_PTR) :: xc_func 211 end subroutine libpaw_xc_get_lda 212 end interface 213 ! 214 interface 215 subroutine libpaw_xc_get_gga(xc_func,np,rho,sigma,zk,vrho,vsigma, & 216 & v2rho2,v2rhosigma,v2sigma2,v3rho3,v3rho2sigma,v3rhosigma2,v3sigma3) & 217 & bind(C,name="libpaw_xc_get_gga") 218 use, intrinsic :: iso_c_binding, only : C_INT,C_PTR 219 integer(C_INT),value :: np 220 type(C_PTR),value :: rho,sigma,zk,vrho,vsigma,v2rho2,v2rhosigma,v2sigma2, & 221 & v3rho3,v3rho2sigma,v3rhosigma2,v3sigma3 222 type(C_PTR) :: xc_func 223 end subroutine libpaw_xc_get_gga 224 end interface 225 ! 226 interface 227 subroutine libpaw_xc_get_mgga(xc_func,np,rho,sigma,lapl,tau,zk,vrho,vsigma,vlapl,vtau, & 228 & v2rho2,v2rhosigma,v2rholapl,v2rhotau,v2sigma2,v2sigmalapl, & 229 & v2sigmatau,v2lapl2,v2lapltau,v2tau2) & 230 & bind(C,name="libpaw_xc_get_mgga") 231 use, intrinsic :: iso_c_binding, only : C_INT,C_PTR 232 integer(C_INT),value :: np 233 type(C_PTR),value :: rho,sigma,lapl,tau,zk,vrho,vsigma,vlapl,vtau, & 234 & v2rho2,v2sigma2,v2lapl2,v2tau2,v2rhosigma,v2rholapl,v2rhotau, & 235 & v2sigmalapl,v2sigmatau,v2lapltau 236 type(C_PTR) :: xc_func 237 end subroutine libpaw_xc_get_mgga 238 end interface 239 ! 240 interface 241 subroutine libpaw_xc_func_set_params(xc_func,params,n_params) bind(C) 242 use, intrinsic :: iso_c_binding, only : C_INT,C_DOUBLE,C_PTR 243 integer(C_INT),value :: n_params 244 real(C_DOUBLE) :: params(*) 245 type(C_PTR) :: xc_func 246 end subroutine libpaw_xc_func_set_params 247 end interface 248 ! 249 interface 250 integer(C_INT) function libpaw_xc_func_set_params_name(xc_func,name,param) bind(C) 251 use, intrinsic :: iso_c_binding, only : C_INT,C_DOUBLE,C_PTR 252 real(C_DOUBLE) :: param 253 type(C_PTR) :: xc_func 254 type(C_PTR),value :: name 255 end function libpaw_xc_func_set_params_name 256 end interface 257 ! 258 interface 259 type(C_PTR) function libpaw_xc_func_get_params_name(xc_func,ipar) bind(C) 260 use, intrinsic :: iso_c_binding, only : C_INT,C_PTR 261 type(C_PTR) :: xc_func 262 integer(C_INT) :: ipar 263 end function libpaw_xc_func_get_params_name 264 end interface 265 ! 266 interface 267 type(C_PTR) function libpaw_xc_func_get_params_description(xc_func,ipar) bind(C) 268 use, intrinsic :: iso_c_binding, only : C_INT,C_PTR 269 type(C_PTR) :: xc_func 270 integer(C_INT) :: ipar 271 end function libpaw_xc_func_get_params_description 272 end interface 273 ! 274 interface 275 subroutine libpaw_xc_func_set_density_threshold(xc_func,dens_threshold) bind(C) 276 use, intrinsic :: iso_c_binding, only : C_DOUBLE,C_PTR 277 real(C_DOUBLE) :: dens_threshold 278 type(C_PTR) :: xc_func 279 end subroutine libpaw_xc_func_set_density_threshold 280 end interface 281 ! 282 interface 283 subroutine libpaw_xc_func_set_sig_threshold(xc_func,sigma_threshold) bind(C) 284 use, intrinsic :: iso_c_binding, only : C_DOUBLE,C_PTR 285 real(C_DOUBLE) :: sigma_threshold 286 type(C_PTR) :: xc_func 287 end subroutine libpaw_xc_func_set_sig_threshold 288 end interface 289 ! 290 interface 291 integer(C_INT) function libpaw_xc_func_is_hybrid_from_id(func_id) bind(C) 292 use, intrinsic :: iso_c_binding, only : C_INT 293 integer(C_INT),value :: func_id 294 end function libpaw_xc_func_is_hybrid_from_id 295 end interface 296 ! 297 interface 298 subroutine libpaw_xc_get_singleprecision_constant(xc_cst_singleprecision) & 299 & bind(C,name="libpaw_xc_get_singleprecision_constant") 300 use, intrinsic :: iso_c_binding, only : C_INT 301 integer(C_INT) :: xc_cst_singleprecision 302 end subroutine libpaw_xc_get_singleprecision_constant 303 end interface 304 ! 305 interface 306 subroutine libpaw_xc_get_family_constants(xc_cst_unknown,xc_cst_lda,xc_cst_gga, & 307 & xc_cst_mgga,xc_cst_lca,xc_cst_oep,xc_cst_hyb_gga,xc_cst_hyb_mgga, & 308 & xc_cst_hyb_lda) & 309 & bind(C,name="libpaw_xc_get_family_constants") 310 use, intrinsic :: iso_c_binding, only : C_INT 311 integer(C_INT) :: xc_cst_unknown,xc_cst_lda,xc_cst_gga,xc_cst_mgga, & 312 & xc_cst_lca,xc_cst_oep,xc_cst_hyb_gga,xc_cst_hyb_mgga, & 313 & xc_cst_hyb_lda 314 end subroutine libpaw_xc_get_family_constants 315 end interface 316 ! 317 interface 318 subroutine libpaw_xc_get_flags_constants(xc_cst_flags_have_exc,xc_cst_flags_have_vxc, & 319 xc_cst_flags_have_fxc,xc_cst_flags_have_kxc,xc_cst_flags_have_lxc, & 320 & xc_cst_flags_needs_lapl) & 321 & bind(C,name="libpaw_xc_get_flags_constants") 322 use, intrinsic :: iso_c_binding, only : C_INT 323 integer(C_INT) :: xc_cst_flags_have_exc,xc_cst_flags_have_vxc,xc_cst_flags_have_fxc, & 324 & xc_cst_flags_have_kxc,xc_cst_flags_have_lxc,xc_cst_flags_needs_lapl 325 end subroutine libpaw_xc_get_flags_constants 326 end interface 327 ! 328 interface 329 subroutine libpaw_xc_get_kind_constants(xc_cst_exchange,xc_cst_correlation, & 330 & xc_cst_exchange_correlation,xc_cst_kinetic) & 331 & bind(C,name="libpaw_xc_get_kind_constants") 332 use, intrinsic :: iso_c_binding, only : C_INT 333 integer(C_INT) :: xc_cst_exchange,xc_cst_correlation, & 334 & xc_cst_exchange_correlation,xc_cst_kinetic 335 end subroutine libpaw_xc_get_kind_constants 336 end interface 337 ! 338 interface 339 type(C_PTR) function libpaw_xc_func_type_malloc() & 340 & bind(C,name="libpaw_xc_func_type_malloc") 341 use, intrinsic :: iso_c_binding, only : C_PTR 342 end function libpaw_xc_func_type_malloc 343 end interface 344 ! 345 interface 346 subroutine libpaw_xc_func_type_free(xc_func) & 347 & bind(C,name="libpaw_xc_func_type_free") 348 use, intrinsic :: iso_c_binding, only : C_PTR 349 type(C_PTR) :: xc_func 350 end subroutine libpaw_xc_func_type_free 351 end interface 352 ! 353 interface 354 type(C_PTR) function libpaw_xc_get_info_name(xc_func) & 355 & bind(C,name="libpaw_xc_get_info_name") 356 use, intrinsic :: iso_c_binding, only : C_PTR 357 type(C_PTR) :: xc_func 358 end function libpaw_xc_get_info_name 359 end interface 360 ! 361 interface 362 type(C_PTR) function libpaw_xc_get_info_refs(xc_func,iref) & 363 & bind(C,name="libpaw_xc_get_info_refs") 364 use, intrinsic :: iso_c_binding, only : C_INT,C_PTR 365 type(C_PTR) :: xc_func 366 integer(C_INT) :: iref 367 end function libpaw_xc_get_info_refs 368 end interface 369 ! 370 interface 371 integer(C_INT) function libpaw_xc_get_info_flags(xc_func) & 372 & bind(C,name="libpaw_xc_get_info_flags") 373 use, intrinsic :: iso_c_binding, only : C_INT,C_PTR 374 type(C_PTR) :: xc_func 375 end function libpaw_xc_get_info_flags 376 end interface 377 ! 378 interface 379 integer(C_INT) function libpaw_xc_get_info_kind(xc_func) & 380 & bind(C,name="libpaw_xc_get_info_kind") 381 use, intrinsic :: iso_c_binding, only : C_INT,C_PTR 382 type(C_PTR) :: xc_func 383 end function libpaw_xc_get_info_kind 384 end interface 385 #endif 386 387 contains
libpaw_libxc_funcs/libpaw_libxc_is_tb09 [ Functions ]
NAME
libpaw_libxc_is_tb09
FUNCTION
Test function to identify whether the presently used functional is Tran-Blaha 2009 or not
INPUTS
[xc_functionals(2)]=<type(libxc_functional_type)>, optional argument
Handle for XC functionals
SOURCE
1023 logical function libpaw_libxc_is_tb09(xc_functionals) result(ans) 1024 1025 !Arguments ------------------------------------ 1026 type(libpaw_libxc_type),intent(in),optional :: xc_functionals(2) 1027 1028 ! ************************************************************************* 1029 1030 ans = .false. 1031 if (.not.libpaw_xc_constants_initialized) call libpaw_libxc_constants_load() 1032 1033 if (present(xc_functionals)) then 1034 ans = any(xc_functionals%id == libpaw_libxc_getid('XC_MGGA_X_TB09')) 1035 else 1036 ans = any(paw_xc_global%id == libpaw_libxc_getid('XC_MGGA_X_TB09')) 1037 end if 1038 1039 end function libpaw_libxc_is_tb09
libpaw_libxc_funcs/libpaw_libxc_set_hybridparams [ Functions ]
NAME
libpaw_libxc_set_hybridparams
FUNCTION
Set the parameters of an hybrid functional (mixing coefficient(s) and range separation) Applies on a (set of) functional(s)
INPUTS
[hyb_mixing] = mixing factor of Fock contribution [hyb_mixing_sr] = mixing factor of short-range Fock contribution [hyb_range] = Range (for separation) [xc_functionals(2)]=<type(libpaw_libxc_type)>, optional argument XC functionals to initialize
OUTPUT
SOURCE
1497 subroutine libpaw_libxc_set_hybridparams(hyb_mixing,hyb_mixing_sr,hyb_range,xc_functionals) 1498 1499 !Arguments ------------------------------------ 1500 real(dp),intent(in),optional :: hyb_mixing,hyb_mixing_sr,hyb_range 1501 type(libpaw_libxc_type),intent(in),optional,target :: xc_functionals(2) 1502 !Local variables ------------------------------- 1503 integer :: ii,id_pbe0,id_hse03,id_hse06 1504 logical :: is_pbe0,is_hse 1505 character(len=500) :: msg 1506 type(libpaw_libxc_type),pointer :: xc_func 1507 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 1508 integer(C_INT) :: npar_c 1509 real(C_DOUBLE) :: alpha_c,beta_c,omega_c,param_c(3) 1510 #endif 1511 1512 ! ************************************************************************* 1513 1514 is_pbe0=.false. 1515 is_hse =.false. 1516 id_pbe0=libpaw_libxc_getid('HYB_GGA_XC_PBEH') 1517 id_hse03=libpaw_libxc_getid('HYB_GGA_XC_HSE03') 1518 id_hse06=libpaw_libxc_getid('HYB_GGA_XC_HSE06') 1519 1520 do ii = 1, 2 1521 1522 ! Select XC functional 1523 if (present(xc_functionals)) then 1524 xc_func => xc_functionals(ii) 1525 else 1526 xc_func => paw_xc_global(ii) 1527 end if 1528 1529 ! Doesnt work with all hybrid functionals 1530 if (is_pbe0.or.is_hse) then 1531 msg='Invalid XC functional: contains 2 hybrid exchange functionals!' 1532 LIBPAW_ERROR(msg) 1533 end if 1534 is_pbe0=(xc_func%id==id_pbe0) 1535 is_hse=((xc_func%id==id_hse03).or.(xc_func%id==id_hse06)) 1536 if ((.not.is_pbe0).and.(.not.is_hse)) cycle 1537 1538 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 1539 ! First retrieve current values of parameters 1540 call xc_hyb_cam_coef(xc_func%conf,omega_c,alpha_c,beta_c) 1541 1542 ! New values for parameters 1543 if (present(hyb_mixing)) alpha_c=real(hyb_mixing,kind=C_DOUBLE) 1544 if (present(hyb_mixing_sr)) beta_c=real(hyb_mixing_sr,kind=C_DOUBLE) 1545 if (present(hyb_range)) omega_c=real(hyb_range,kind=C_DOUBLE) 1546 1547 ! PBE0: set parameters 1548 if (is_pbe0) then 1549 npar_c=int(1,kind=C_INT) ; param_c(1)=alpha_c 1550 call libpaw_xc_func_set_params(xc_func%conf,param_c,npar_c) 1551 end if 1552 1553 ! HSE: set parameters 1554 if (is_hse) then 1555 npar_c=int(3,kind=C_INT) 1556 param_c(1)=beta_c;param_c(2:3)=omega_c 1557 call libpaw_xc_func_set_params(xc_func%conf,param_c,npar_c) 1558 end if 1559 1560 #else 1561 ! This is to avoid unused arguments 1562 if(.false. .and. present(hyb_mixing) .and. present(hyb_mixing_sr) .and. present(hyb_range))then 1563 msg='One should not be here' 1564 endif 1565 #endif 1566 1567 end do 1568 1569 if ((.not.is_pbe0).and.(.not.is_hse)) then 1570 msg='Invalid XC functional: not able to change parameters for this functional!' 1571 LIBPAW_WARNING(msg) 1572 end if 1573 1574 end subroutine libpaw_libxc_set_hybridparams
libpaw_libxc_funcs/libpaw_libxcset_c_tb09 [ Functions ]
NAME
libpaw_libxc_set_c_tb09
FUNCTION
Set c parameter for the Tran-Blaha 2009 functional
INPUTS
xc_c_tb09= value of the c parameter to set for the TB09 functional
[xc_functionals(2)]=<type(libxc_functional_type)>, optional argument
Handle for XC functionals
SOURCE
1058 subroutine libpaw_libxc_set_c_tb09(xc_tb09_c,xc_functionals) 1059 1060 !Arguments ------------------------------------ 1061 real(dp),intent(in) :: xc_tb09_c 1062 type(libpaw_libxc_type),intent(inout),optional :: xc_functionals(2) 1063 !Local variables ------------------------------- 1064 integer :: ii 1065 1066 ! ************************************************************************* 1067 1068 if (present(xc_functionals)) then 1069 do ii=1,2 1070 if (xc_functionals(ii)%id == libpaw_libxc_getid('XC_MGGA_X_TB09')) then 1071 xc_functionals(ii)%xc_tb09_c = xc_tb09_c 1072 end if 1073 end do 1074 else 1075 do ii=1,2 1076 if (paw_xc_global(ii)%id == libpaw_libxc_getid('XC_MGGA_X_TB09')) then 1077 paw_xc_global(ii)%xc_tb09_c = xc_tb09_c 1078 end if 1079 end do 1080 end if 1081 1082 end subroutine libpaw_libxc_set_c_tb09
m_libpaw_libxc_funcs/char_c_to_f [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
char_c_to_f
FUNCTION
Helper function to convert a C string to a Fortran string Based on a routine by Joseph M. Krahn
INPUTS
c_string=C string
OUTPUT
f_string=Fortran string
SOURCE
2458 #if defined LIBPAW_ISO_C_BINDING 2459 subroutine char_c_to_f(c_string,f_string) 2460 !Arguments ------------------------------------ 2461 character(kind=C_CHAR,len=1),intent(in) :: c_string(*) 2462 character(len=*),intent(out) :: f_string 2463 !Local variables ------------------------------- 2464 integer :: ii 2465 !! ************************************************************************* 2466 ii=1 2467 do while(c_string(ii)/=C_NULL_CHAR.and.ii<=len(f_string)) 2468 f_string(ii:ii)=c_string(ii) ; ii=ii+1 2469 end do 2470 if (ii<len(f_string)) f_string(ii:)=' ' 2471 end subroutine char_c_to_f 2472 #endif
m_libpaw_libxc_funcs/char_f_to_c [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
char_f_to_c
FUNCTION
Helper function to convert a Fortran string to a C string Based on a routine by Joseph M. Krahn
INPUTS
f_string=Fortran string
OUTPUT
c_string=C string
SOURCE
2423 #if defined LIBPAW_ISO_C_BINDING 2424 function char_f_to_c(f_string) result(c_string) 2425 !Arguments ------------------------------------ 2426 character(len=*),intent(in) :: f_string 2427 character(kind=C_CHAR,len=1) :: c_string(len_trim(f_string)+1) 2428 !Local variables ------------------------------- 2429 integer :: ii,strlen 2430 !! ************************************************************************* 2431 strlen=len_trim(f_string) 2432 forall(ii=1:strlen) 2433 c_string(ii)=f_string(ii:ii) 2434 end forall 2435 c_string(strlen+1)=C_NULL_CHAR 2436 end function char_f_to_c 2437 #endif
m_libpaw_libxc_funcs/libpaw_libxc_check [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
libpaw_libxc_check
FUNCTION
Check if the code has been compiled with an usable version of libXC
INPUTS
[stop_if_error]=optional flag; if TRUE the code stops if libXC is not correctly used
SOURCE
404 function libpaw_libxc_check(stop_if_error) 405 406 !Arguments ------------------------------------ 407 logical :: libpaw_libxc_check 408 logical,intent(in),optional :: stop_if_error 409 !Local variables------------------------------- 410 character(len=100) :: msg 411 412 ! ************************************************************************* 413 414 #if defined LIBPAW_HAVE_LIBXC 415 #if defined LIBPAW_ISO_C_BINDING 416 if (.not.libpaw_xc_constants_initialized) call libpaw_libxc_constants_load() 417 if (LIBPAW_XC_SINGLE_PRECISION==1) then 418 libpaw_libxc_check=.false. 419 msg='LibXC should be compiled with double precision!' 420 end if 421 #else 422 libpaw_libxc_check=.false. 423 msg='LibXC cannot be used without ISO_C_BINDING support by the Fortran compiler!' 424 #endif 425 #else 426 libpaw_libxc_check=.false. 427 msg='LibPAW was not compiled with LibXC support.' 428 #endif 429 430 if (present(stop_if_error)) then 431 if (stop_if_error.and.trim(msg)/="") then 432 LIBPAW_ERROR(msg) 433 end if 434 end if 435 436 end function libpaw_libxc_check
m_libpaw_libxc_funcs/libpaw_libxc_compute_tb09 [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
libpaw_libxc_compute_tb09
FUNCTION
Compute c parameter for Tran-Blaha 2009 functional and set it
INPUTS
npts=number of of points for the density nspden=number of spin-density components rho(npts,nspden)=electronic density grho2(npts,nspden)=squared gradient of the density
OUTPUT
SIDE EFFECTS
[xc_functionals(2)]=<type(libpaw_libxc_type)>, optional argument
XC functionals to initialize
SOURCE
2108 subroutine libpaw_libxc_compute_tb09(npts,nspden,rho,grho2,xc_functionals) 2109 2110 !Arguments ------------------------------------ 2111 integer, intent(in) :: npts,nspden 2112 real(dp),intent(in) :: rho(npts,nspden),grho2(npts,2*min(nspden,2)-1) 2113 type(libpaw_libxc_type),intent(inout),optional,target :: xc_functionals(2) 2114 !Local variables ------------------------------- 2115 !scalars 2116 integer :: ii,ipts 2117 logical :: fixed_c_tb09,is_mgga_tb09 2118 real(dp) :: cc 2119 !arrays 2120 type(libpaw_libxc_type),pointer :: xc_funcs(:) 2121 real(dp),allocatable :: gnon(:) 2122 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 2123 integer(C_INT) :: npar_c=int(2,kind=C_INT) 2124 real(C_DOUBLE) :: param_c(2) 2125 #endif 2126 2127 ! ************************************************************************* 2128 2129 if (.not.libpaw_xc_constants_initialized) call libpaw_libxc_constants_load() 2130 2131 !Select XC functional(s) 2132 if (present(xc_functionals)) then 2133 xc_funcs => xc_functionals 2134 else 2135 xc_funcs => paw_xc_global 2136 end if 2137 2138 is_mgga_tb09=(any(xc_funcs%id==libpaw_libxc_getid('XC_MGGA_X_TB09'))) 2139 fixed_c_tb09=(any(abs(xc_funcs%xc_tb09_c-99.99_dp)>tol12)) 2140 2141 if (is_mgga_tb09) then 2142 2143 ! C is fixed by the user 2144 if (fixed_c_tb09) then 2145 cc=zero 2146 do ii=1,2 2147 if (abs(xc_funcs(ii)%xc_tb09_c-99.99_dp)>tol12) cc=xc_funcs(ii)%xc_tb09_c 2148 end do 2149 !write(msg,'(2a,f9.6)' ) ch10,& 2150 !& 'In the mGGA functional TB09, c is fixed by the user and is equal to ',cc 2151 !call wrtout(std_out,msg,'COLL') 2152 ! C is computed 2153 else 2154 LIBPAW_ALLOCATE(gnon,(npts)) 2155 do ipts=1,npts 2156 if (sum(rho(ipts,:))<=1e-7_dp) then 2157 gnon(ipts)=zero 2158 else 2159 if (nspden==1) then 2160 gnon(ipts)=sqrt(grho2(ipts,1))/rho(ipts,1) 2161 else 2162 gnon(ipts)=sqrt(grho2(ipts,3))/sum(rho(ipts,:)) 2163 end if 2164 end if 2165 end do 2166 cc= -0.012_dp + 1.023_dp*sqrt(sum(gnon)/npts) 2167 LIBPAW_DEALLOCATE(gnon) 2168 !write(msg,'(2a,f9.6)' ) ch10,'In the mGGA functional TB09, c = ',cc 2169 !call wrtout(std_out,msg,'COLL') 2170 end if 2171 2172 ! Set c in XC data structure 2173 do ii=1,2 2174 if (xc_funcs(ii)%id==libpaw_libxc_getid('XC_MGGA_X_TB09')) then 2175 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 2176 param_c(1)=real(cc,kind=C_DOUBLE) ; param_c(2)=real(0._dp,kind=C_DOUBLE) 2177 call libpaw_xc_func_set_params(xc_funcs(ii)%conf,param_c,npar_c) 2178 #endif 2179 end if 2180 end do 2181 end if 2182 2183 end subroutine libpaw_libxc_compute_tb09
m_libpaw_libxc_funcs/libpaw_libxc_constants_load [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
libpaw_libxc_constants_load
FUNCTION
Load libXC constants from C headers
SOURCE
2365 subroutine libpaw_libxc_constants_load() 2366 2367 !Local variables------------------------------- 2368 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 2369 integer(C_INT) :: i1,i2,i3,i4,i5,i6,i7,i8,i9 2370 #endif 2371 2372 ! ************************************************************************* 2373 2374 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 2375 call libpaw_xc_get_singleprecision_constant(i1) 2376 LIBPAW_XC_SINGLE_PRECISION = int(i1) 2377 call libpaw_xc_get_family_constants(i1,i2,i3,i4,i5,i6,i7,i8,i9) 2378 LIBPAW_XC_FAMILY_UNKNOWN = int(i1) 2379 LIBPAW_XC_FAMILY_LDA = int(i2) 2380 LIBPAW_XC_FAMILY_GGA = int(i3) 2381 LIBPAW_XC_FAMILY_MGGA = int(i4) 2382 LIBPAW_XC_FAMILY_LCA = int(i5) 2383 LIBPAW_XC_FAMILY_OEP = int(i6) 2384 LIBPAW_XC_FAMILY_HYB_GGA = int(i7) 2385 LIBPAW_XC_FAMILY_HYB_MGGA = int(i8) 2386 LIBPAW_XC_FAMILY_HYB_LDA = int(i9) 2387 call libpaw_xc_get_flags_constants(i1,i2,i3,i4,i5,i6) 2388 LIBPAW_XC_FLAGS_HAVE_EXC = int(i1) 2389 LIBPAW_XC_FLAGS_HAVE_VXC = int(i2) 2390 LIBPAW_XC_FLAGS_HAVE_FXC = int(i3) 2391 LIBPAW_XC_FLAGS_HAVE_KXC = int(i4) 2392 LIBPAW_XC_FLAGS_HAVE_LXC = int(i5) 2393 LIBPAW_XC_FLAGS_NEEDS_LAPLACIAN= int(i6) 2394 call libpaw_xc_get_kind_constants(i1,i2,i3,i4) 2395 LIBPAW_XC_EXCHANGE = int(i1) 2396 LIBPAW_XC_CORRELATION = int(i2) 2397 LIBPAW_XC_EXCHANGE_CORRELATION = int(i3) 2398 LIBPAW_XC_KINETIC = int(i4) 2399 libpaw_xc_constants_initialized=.true. 2400 #endif 2401 2402 end subroutine libpaw_libxc_constants_load
m_libpaw_libxc_funcs/libpaw_libxc_depends_on_temp [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
libpaw_libxc_depends_on_temp
FUNCTION
Test function to identify whether a single XC functional depends on the electronic temperature or not
INPUTS
xc_functional=<type(libpaw_libxc_type)>, handle for XC functional
SOURCE
2252 function libpaw_libxc_depends_on_temp(xc_functional) 2253 2254 !Arguments ------------------------------------ 2255 logical :: libpaw_libxc_depends_on_temp 2256 type(libpaw_libxc_type),intent(in) :: xc_functional 2257 !Local variables------------------------------- 2258 #if defined HAVE_LIBXC && defined HAVE_FC_ISO_C_BINDING 2259 integer(C_INT) :: ipar_c 2260 character(len=50) :: par_name 2261 character(kind=C_CHAR,len=1),pointer :: strg_c 2262 #endif 2263 2264 ! ************************************************************************* 2265 2266 libpaw_libxc_depends_on_temp = .false. 2267 2268 #if defined HAVE_LIBXC && defined HAVE_FC_ISO_C_BINDING 2269 ipar_c=0 2270 do while (ipar_c>=0) 2271 call c_f_pointer(libpaw_xc_func_get_params_name(xc_functional%conf,ipar_c),strg_c) 2272 if (associated(strg_c)) then 2273 call char_c_to_f(strg_c,par_name) 2274 if (trim(par_name)=="T") then 2275 libpaw_libxc_depends_on_temp=.true. ; exit 2276 end if 2277 ipar_c=ipar_c+1 2278 else 2279 ipar_c=-1 2280 end if 2281 end do 2282 2283 if (.not.libpaw_libxc_depends_on_temp) then 2284 ! For libXC_version<5, these three functional were T-dependent 2285 libpaw_libxc_depends_on_temp = & 2286 & (xc_functional%id==libpaw_libxc_getid('XC_LDA_XC_KSDT') .or. & 2287 & xc_functional%id==libpaw_libxc_getid('XC_LDA_XC_GDSMFB') .or. & 2288 & xc_functional%id==libpaw_libxc_getid('XC_LDA_XC_CORRKSDT')) 2289 end if 2290 2291 #else 2292 if (.False.) write(std_out,*) xc_functional%id 2293 #endif 2294 2295 end function libpaw_libxc_depends_on_temp
m_libpaw_libxc_funcs/libpaw_libxc_end [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
libpaw_libxc_end
FUNCTION
End usage of a (set of) XC functional(s). Call LibXC end function and deallocate module contents.
SIDE EFFECTS
[xc_functionals(2)]=<type(libpaw_libxc_type)>, optional argument
XC functionals to initialize
SOURCE
659 subroutine libpaw_libxc_end(xc_functionals) 660 661 !Arguments ------------------------------------ 662 type(libpaw_libxc_type),intent(inout),optional,target :: xc_functionals(2) 663 !Local variables------------------------------- 664 integer :: ii 665 type(libpaw_libxc_type),pointer :: xc_func 666 667 ! ************************************************************************* 668 669 do ii = 1,2 670 671 ! Select XC functional 672 if (present(xc_functionals)) then 673 xc_func => xc_functionals(ii) 674 else 675 xc_func => paw_xc_global(ii) 676 end if 677 678 if (xc_func%id <= 0) cycle 679 xc_func%id=-1 680 xc_func%family=-1 681 xc_func%kind=-1 682 xc_func%nspin=1 683 xc_func%abi_ixc=huge(0) 684 xc_func%has_exc=.false. 685 xc_func%has_vxc=.false. 686 xc_func%has_fxc=.false. 687 xc_func%has_kxc=.false. 688 xc_func%needs_laplacian=.false. 689 xc_func%is_hybrid=.false. 690 xc_func%hyb_mixing_sr=zero 691 xc_func%hyb_range=zero 692 xc_func%xc_tb09_c=99.99_dp 693 xc_func%sigma_threshold=-one 694 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 695 if (associated(xc_func%conf)) then 696 call xc_func_end(xc_func%conf) 697 call libpaw_xc_func_type_free(c_loc(xc_func%conf)) 698 end if 699 #endif 700 701 end do 702 703 end subroutine libpaw_libxc_end
m_libpaw_libxc_funcs/libpaw_libxc_family_from_id [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
libpaw_libxc_family_from_id
FUNCTION
Return family of a XC functional from its id
INPUTS
xcid= id of a LibXC functional
SOURCE
838 function libpaw_libxc_family_from_id(xcid) 839 840 !Arguments ------------------------------------ 841 integer :: libpaw_libxc_family_from_id 842 integer,intent(in) :: xcid 843 !Local variables------------------------------- 844 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 845 integer(C_INT) :: xcid_c 846 #endif 847 848 ! ************************************************************************* 849 850 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 851 xcid_c=int(xcid,kind=C_INT) 852 libpaw_libxc_family_from_id=int(xc_family_from_id(xcid_c,C_NULL_PTR,C_NULL_PTR)) 853 #else 854 libpaw_libxc_family_from_id=-1 855 if (.false.) write(std_out,*) xcid 856 #endif 857 858 end function libpaw_libxc_family_from_id
m_libpaw_libxc_funcs/libpaw_libxc_fullname [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
libpaw_libxc_fullname
FUNCTION
Return full name of a (set of) XC functional(s)
INPUTS
[xc_functionals(2)]=<type(libpaw_libxc_type)>, optional argument
XC functionals to initialize
SOURCE
721 function libpaw_libxc_fullname(xc_functionals) 722 723 !Arguments ------------------------------------ 724 character(len=100) :: libpaw_libxc_fullname 725 type(libpaw_libxc_type),intent(in),optional,target :: xc_functionals(2) 726 !Local variables------------------------------- 727 integer :: nxc 728 type(libpaw_libxc_type),pointer :: xc_funcs(:) 729 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 730 character(len=100) :: xcname 731 character(kind=C_CHAR,len=1),pointer :: strg_c 732 #endif 733 734 ! ************************************************************************* 735 736 libpaw_libxc_fullname='No XC functional' 737 738 if (present(xc_functionals)) then 739 xc_funcs => xc_functionals 740 else 741 xc_funcs => paw_xc_global 742 end if 743 744 nxc=size(xc_funcs) 745 if (nxc<1) return 746 747 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 748 if (nxc<2) then 749 if (xc_funcs(1)%id /= 0) then 750 call c_f_pointer(xc_functional_get_name(xc_funcs(1)%id),strg_c) 751 call char_c_to_f(strg_c,libpaw_libxc_fullname) 752 end if 753 else if (xc_funcs(1)%id <= 0) then 754 if (xc_funcs(2)%id /= 0) then 755 call c_f_pointer(xc_functional_get_name(xc_funcs(2)%id),strg_c) 756 call char_c_to_f(strg_c,libpaw_libxc_fullname) 757 end if 758 else if (xc_funcs(2)%id <= 0) then 759 if (xc_funcs(1)%id /= 0) then 760 call c_f_pointer(xc_functional_get_name(xc_funcs(1)%id),strg_c) 761 call char_c_to_f(strg_c,libpaw_libxc_fullname) 762 end if 763 else 764 call c_f_pointer(xc_functional_get_name(xc_funcs(1)%id),strg_c) 765 call char_c_to_f(strg_c,libpaw_libxc_fullname) 766 call c_f_pointer(xc_functional_get_name(xc_funcs(2)%id),strg_c) 767 call char_c_to_f(strg_c,xcname) 768 libpaw_libxc_fullname=trim(libpaw_libxc_fullname)//'+'//trim(xcname) 769 end if 770 libpaw_libxc_fullname=trim(libpaw_libxc_fullname) 771 #endif 772 773 end function libpaw_libxc_fullname
m_libpaw_libxc_funcs/libpaw_libxc_get_hybridparams [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
libpaw_libxc_get_hybridparams
FUNCTION
Returns the parameters of an hybrid functional (mixing coefficient(s) and range separation) Applies on a (set of) functional(s)
INPUTS
[xc_functionals(2)]=<type(libpaw_libxc_type)>, optional argument
XC functionals to initialize
OUTPUT
[hyb_mixing] = mixing factor of Fock contribution [hyb_mixing_sr]= mixing factor of short-range Fock contribution [hyb_range] = Range (for separation)
SOURCE
1410 subroutine libpaw_libxc_get_hybridparams(hyb_mixing,hyb_mixing_sr,hyb_range,xc_functionals) 1411 1412 !Arguments ------------------------------------ 1413 real(dp),intent(out),optional :: hyb_mixing,hyb_mixing_sr,hyb_range 1414 type(libpaw_libxc_type),intent(in),optional,target :: xc_functionals(2) 1415 !Local variables ------------------------------- 1416 integer :: ii 1417 character(len=500) :: msg 1418 type(libpaw_libxc_type),pointer :: xc_func 1419 1420 ! ************************************************************************* 1421 1422 if (present(hyb_mixing )) hyb_mixing =zero 1423 if (present(hyb_mixing_sr)) hyb_mixing_sr=zero 1424 if (present(hyb_range )) hyb_range =zero 1425 1426 do ii = 1, 2 1427 1428 ! Select XC functional 1429 if (present(xc_functionals)) then 1430 xc_func => xc_functionals(ii) 1431 else 1432 xc_func => paw_xc_global(ii) 1433 end if 1434 1435 ! Mixing coefficient for the Fock contribution 1436 if (present(hyb_mixing)) then 1437 if (abs(xc_func%hyb_mixing) > tol8) then 1438 if (abs(hyb_mixing) <= tol8) then 1439 hyb_mixing=xc_func%hyb_mixing 1440 else 1441 msg='Invalid XC functional: contains 2 hybrid exchange functionals!' 1442 LIBPAW_ERROR(msg) 1443 end if 1444 end if 1445 end if 1446 1447 ! Mixing coefficient for the short-range Fock contribution 1448 if (present(hyb_mixing_sr)) then 1449 if (abs(xc_func%hyb_mixing_sr) > tol8) then 1450 if (abs(hyb_mixing_sr) <= tol8) then 1451 hyb_mixing_sr=xc_func%hyb_mixing_sr 1452 else 1453 msg='Invalid XC functional: contains 2 hybrid exchange functionals!' 1454 LIBPAW_ERROR(msg) 1455 end if 1456 end if 1457 end if 1458 1459 ! Range separation 1460 if (present(hyb_range)) then 1461 if (abs(xc_func%hyb_range) > tol8) then 1462 if (abs(hyb_range) <= tol8) then 1463 hyb_range=xc_func%hyb_range 1464 else 1465 msg='Invalid XC functional: contains 2 hybrid exchange functionals!' 1466 LIBPAW_ERROR(msg) 1467 end if 1468 end if 1469 end if 1470 1471 end do 1472 1473 end subroutine libpaw_libxc_get_hybridparams
m_libpaw_libxc_funcs/libpaw_libxc_getid [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
libpaw_libxc_getid
FUNCTION
Return identifer of a XC functional from its name Return -1 if undefined
INPUTS
xcname= string containing the name of a XC functional
SOURCE
791 function libpaw_libxc_getid(xcname) 792 793 !Arguments ------------------------------------ 794 integer :: libpaw_libxc_getid 795 character(len=*),intent(in) :: xcname 796 !Local variables------------------------------- 797 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 798 character(len=256) :: str 799 character(kind=C_CHAR,len=1),target :: name_c(len_trim(xcname)+1) 800 character(kind=C_CHAR,len=1),target :: name_c_xc(len_trim(xcname)-2) 801 type(C_PTR) :: name_c_ptr 802 #endif 803 804 ! ************************************************************************* 805 806 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 807 str=trim(xcname) 808 if (xcname(1:3)=="XC_".or.xcname(1:3)=="xc_") then 809 str=xcname(4:);name_c_xc=char_f_to_c(str) 810 name_c_ptr=c_loc(name_c_xc) 811 else 812 name_c=char_f_to_c(str) 813 name_c_ptr=c_loc(name_c) 814 end if 815 libpaw_libxc_getid=int(xc_functional_get_number(name_c_ptr)) 816 #else 817 libpaw_libxc_getid=-1 818 if (.false.) write(std_out,*) xcname 819 #endif 820 821 end function libpaw_libxc_getid
m_libpaw_libxc_funcs/libpaw_libxc_getrefs [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
libpaw_libxc_getrefs
FUNCTION
Return the reference(s) of a single XC functional
INPUTS
xc_functional=<type(libpaw_libxc_type)>, handle for XC functional
OUTPUT
xcrefs(:)= references(s) of the functional
SOURCE
2203 subroutine libpaw_libxc_getrefs(xcrefs,xc_functional) 2204 2205 !Arguments ------------------------------------ 2206 character(len=*),intent(out) :: xcrefs(:) 2207 type(libpaw_libxc_type),intent(in) :: xc_functional 2208 2209 !Local variables------------------------------- 2210 #if defined LIBPAW_HAVE_LIBXC && defined HAVE_FC_ISO_C_BINDING 2211 integer(C_INT) :: iref_c 2212 character(kind=C_CHAR,len=1),pointer :: strg_c 2213 #endif 2214 2215 ! ************************************************************************* 2216 2217 xcrefs(:)='' 2218 2219 #if defined LIBPAW_HAVE_LIBXC && defined HAVE_FC_ISO_C_BINDING 2220 iref_c=0 2221 do while (iref_c>=0.and.iref_c<size(xcrefs)) 2222 call c_f_pointer(libpaw_xc_get_info_refs(xc_functional%conf,iref_c),strg_c) 2223 if (associated(strg_c)) then 2224 call char_c_to_f(strg_c,xcrefs(iref_c+1)) 2225 iref_c=iref_c+1 2226 else 2227 iref_c=-1 2228 end if 2229 end do 2230 #else 2231 if (.False.) write(std_out,*)xc_functional%id 2232 #endif 2233 2234 end subroutine libpaw_libxc_getrefs
m_libpaw_libxc_funcs/libpaw_libxc_getvxc [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
libpaw_libxc_getvxc
FUNCTION
Return XC potential and energy, from input density (gradient etc...)
INPUTS
ndvxc=size of dvxc nd2vxc=size of d2vxc npts=number of of points for the density nspden=number of spin-density components order=requested order of derivation rho(npts,nspden)=electronic density [grho2(npts,nspden)]=squared gradient of the density [lrho(npts,nspden)]=laplacian of the density [tau(npts,nspden)]= kinetic energy density
OUTPUT
exc(npts)=XC energy density vxc(npts,nspden)=derivative of the energy density wrt to the density [vxclrho(npts,nspden)]=derivative of the energy density wrt to the density laplacian [vxctau(npts,nspden)]=derivative of the energy density wrt to the kinetic energy density [dvxc(npts,ndvxc)]=2nd derivative of the energy density wrt to the density [vxcgr(npts,3)]=2nd derivative of the energy density wrt to the gradient 2nd derivative of the energy density wrt to the density and the gradient [d2vxc(npts,nd2vxc)]=3rd derivative of the energy density wrt to the density
SIDE EFFECTS
[xc_functionals(2)]=<type(libpaw_libxc_type)>, optional argument
XC functionals to initialize
SOURCE
1747 subroutine libpaw_libxc_getvxc(ndvxc,nd2vxc,npts,nspden,order,rho,exc,vxc,& 1748 & grho2,vxcgr,lrho,vxclrho,tau,vxctau,dvxc,d2vxc,xc_functionals) ! Optional arguments 1749 1750 !Arguments ------------------------------------ 1751 integer, intent(in) :: ndvxc,nd2vxc,npts,nspden,order 1752 real(dp),intent(in) :: rho(npts,nspden) 1753 real(dp),intent(out) :: vxc(npts,nspden),exc(npts) 1754 real(dp),intent(in),optional :: grho2(npts,2*min(nspden,2)-1) 1755 real(dp),intent(out),optional :: vxcgr(npts,3) 1756 real(dp),intent(in),optional :: lrho(npts,nspden) 1757 real(dp),intent(out),optional :: vxclrho(npts,nspden) 1758 real(dp),intent(in),optional :: tau(npts,nspden) 1759 real(dp),intent(out),optional :: vxctau(npts,nspden) 1760 real(dp),intent(out),optional :: dvxc(npts,ndvxc) 1761 real(dp),intent(out),optional :: d2vxc(npts,nd2vxc) 1762 type(libpaw_libxc_type),intent(inout),optional,target :: xc_functionals(2) 1763 !Local variables ------------------------------- 1764 !scalars 1765 integer :: ii,ipts 1766 logical :: is_gga,is_mgga,needs_laplacian,has_sigma_threshold 1767 character(len=500) :: msg 1768 real(dp) :: sigma_threshold_max 1769 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 1770 type(C_PTR) :: rho_c,sigma_c,lrho_c,tau_c 1771 #endif 1772 !arrays 1773 real(dp),target :: rhotmp(nspden),sigma(3),exctmp,vxctmp(nspden),vsigma(3) 1774 real(dp),target :: v2rho2(3),v2rhosigma(6),v2sigma2(6) 1775 real(dp),target :: v2rholapl(3),v2sigmalapl(6),v2lapl2(3) 1776 real(dp),target :: v2rhotau(3),v2sigmatau(6),v2lapltau(3),v2tau2(3) 1777 real(dp),target :: v3rho3(4),v3rho2sigma(9),v3rhosigma2(12),v3sigma3(10) 1778 real(dp),target :: lrhotmp(nspden),tautmp(nspden),vlrho(nspden),vtau(nspden) 1779 type(libpaw_libxc_type),pointer :: xc_funcs(:) 1780 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 1781 type(C_PTR) :: exc_c(2),vxc_c(2),vsigma_c(2),vlrho_c(2),vtau_c(2) 1782 type(C_PTR) :: v2rho2_c(2),v2rhosigma_c(2),v2sigma2_c(2) 1783 type(C_PTR) :: v2rholapl_c(2),v2sigmalapl_c(2),v2lapl2_c(2) 1784 type(C_PTR) :: v2rhotau_c(2),v2sigmatau_c(2),v2lapltau_c(2),v2tau2_c(2) 1785 type(C_PTR) :: v3rho3_c(2),v3rho2sigma_c(2),v3rhosigma2_c(2),v3sigma3_c(2) 1786 #endif 1787 1788 ! ************************************************************************* 1789 1790 if (.not.libpaw_xc_constants_initialized) call libpaw_libxc_constants_load() 1791 1792 !Select XC functional(s) 1793 if (present(xc_functionals)) then 1794 xc_funcs => xc_functionals 1795 else 1796 xc_funcs => paw_xc_global 1797 end if 1798 1799 is_gga =libpaw_libxc_isgga (xc_funcs) 1800 is_mgga=libpaw_libxc_ismgga(xc_funcs) 1801 needs_laplacian=(libpaw_libxc_needs_laplacian(xc_funcs).and.present(lrho)) 1802 1803 sigma_threshold_max=maxval(xc_funcs(:)%sigma_threshold,mask=(xc_funcs(:)%id>0)) 1804 has_sigma_threshold=(sigma_threshold_max>zero) 1805 1806 if (is_gga.and.(.not.present(grho2))) then 1807 msg='GGA needs gradient of density!' 1808 LIBPAW_BUG(msg) 1809 end if 1810 if (is_mgga) then 1811 if (present(vxctau).and.(.not.present(tau))) then 1812 msg='meta-GGA needs tau!' 1813 LIBPAW_BUG(msg) 1814 end if 1815 if (needs_laplacian) then 1816 if (present(vxclrho).and.(.not.present(lrho))) then 1817 msg='meta-GGA needs lrho!' 1818 LIBPAW_BUG(msg) 1819 end if 1820 end if 1821 endif 1822 1823 !Inititalize all output arrays to zero 1824 exc=zero ; vxc=zero 1825 if (present(dvxc)) dvxc=zero 1826 if (present(d2vxc)) d2vxc=zero 1827 if (is_gga.or.is_mgga.and.present(vxcgr)) vxcgr=zero 1828 if (is_mgga.and.present(vxclrho)) vxclrho=zero 1829 if (is_mgga.and.present(vxctau)) vxctau=zero 1830 1831 !Determine which XC outputs can be computed 1832 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 1833 do ii = 1,2 1834 if (xc_funcs(ii)%has_exc) then 1835 exc_c(ii)=c_loc(exctmp) 1836 else 1837 exc_c(ii)=C_NULL_PTR 1838 end if 1839 if (xc_funcs(ii)%has_vxc) then 1840 vxc_c(ii)=c_loc(vxctmp) 1841 vsigma_c(ii)=c_loc(vsigma) 1842 vtau_c(ii)=c_loc(vtau) 1843 vlrho_c(ii)=c_loc(vlrho) 1844 else 1845 vxc_c(ii)=C_NULL_PTR 1846 vsigma_c(ii)=c_NULL_PTR 1847 vtau_c(ii)=C_NULL_PTR 1848 vlrho_c(ii)=C_NULL_PTR 1849 end if 1850 if ((xc_funcs(ii)%has_fxc).and.(abs(order)>1)) then 1851 v2rho2_c(ii)=c_loc(v2rho2) 1852 v2sigma2_c(ii)=c_loc(v2sigma2) 1853 v2rhosigma_c(ii)=c_loc(v2rhosigma) 1854 if (is_mgga) then 1855 v2rholapl_c(ii)=c_loc(v2rholapl) 1856 v2sigmalapl_c(ii)=c_loc(v2sigmalapl) 1857 v2lapl2_c(ii)=c_loc(v2lapl2) 1858 v2rhotau_c(ii)=c_loc(v2rhotau) 1859 v2sigmatau_c(ii)=c_loc(v2sigmatau) 1860 v2lapltau_c(ii)=c_loc(v2lapltau) 1861 v2tau2_c(ii)=c_loc(v2tau2) 1862 end if 1863 else 1864 v2rho2_c(ii)=C_NULL_PTR 1865 v2sigma2_c(ii)=C_NULL_PTR 1866 v2rhosigma_c(ii)=C_NULL_PTR 1867 if (is_mgga) then 1868 v2rholapl_c(ii)=C_NULL_PTR 1869 v2sigmalapl_c(ii)=C_NULL_PTR 1870 v2lapl2_c(ii)=C_NULL_PTR 1871 v2rhotau_c(ii)=C_NULL_PTR 1872 v2sigmatau_c(ii)=C_NULL_PTR 1873 v2lapltau_c(ii)=C_NULL_PTR 1874 v2tau2_c(ii)=C_NULL_PTR 1875 end if 1876 end if 1877 if ((xc_funcs(ii)%has_kxc).and.(abs(order)>2)) then 1878 v3rho3_c(ii)=c_loc(v3rho3) 1879 v3sigma3_c(ii)=c_loc(v3sigma3) 1880 v3rho2sigma_c(ii)=c_loc(v3rho2sigma) 1881 v3rhosigma2_c(ii)=c_loc(v3rhosigma2) 1882 else 1883 v3rho3_c(ii)=C_NULL_PTR 1884 v3sigma3_c(ii)=C_NULL_PTR 1885 v3rho2sigma_c(ii)=C_NULL_PTR 1886 v3rhosigma2_c(ii)=C_NULL_PTR 1887 end if 1888 end do 1889 #endif 1890 1891 !Initialize temporary arrays 1892 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 1893 rhotmp=zero ; rho_c=c_loc(rhotmp) 1894 if (is_gga.or.is_mgga) then 1895 sigma=zero ; sigma_c=c_loc(sigma) 1896 end if 1897 if (is_mgga) then 1898 tautmp=zero ; tau_c=c_loc(tautmp) 1899 lrhotmp=zero ; lrho_c=c_loc(lrhotmp) 1900 end if 1901 #endif 1902 1903 !Some mGGA functionals require a special treatment 1904 if (is_mgga) then 1905 !TB09 functional requires the c parameter to be set 1906 call libpaw_libxc_compute_tb09(npts,nspden,rho,grho2,xc_funcs) 1907 end if 1908 1909 !Loop over points 1910 do ipts=1,npts 1911 1912 ! Convert the quantities provided to the ones needed by libxc 1913 if (nspden == 1) then 1914 ! rho_up is passed in the spin-unpolarized case, while the libxc 1915 ! expects the total density 1916 rhotmp(1:nspden) = two*rho(ipts,1:nspden) 1917 else 1918 rhotmp(1:nspden) = rho(ipts,1:nspden) 1919 end if 1920 if (is_gga.or.is_mgga) then 1921 if (nspden==1) then 1922 ! |grho_up|^2 is passed while Libxc needs |grho_tot|^2 1923 sigma(1) = four*grho2(ipts,1) 1924 else 1925 ! |grho_up|^2, |grho_dn|^2, and |grho_tot|^2 are passed 1926 ! while Libxc needs |grho_up|^2, grho_up.grho_dn, and |grho_dn|^2 1927 sigma(1) = grho2(ipts,1) 1928 sigma(2) = (grho2(ipts,3) - grho2(ipts,1) - grho2(ipts,2))/two 1929 sigma(3) = grho2(ipts,2) 1930 end if 1931 ! Apply a threshold on sigma (cannot be done in libxc6, at present) 1932 if (has_sigma_threshold) then 1933 do ii=1,2*nspden-1 1934 if (abs(sigma(ii))<=sigma_threshold_max) sigma(ii)=sigma_threshold_max 1935 end do 1936 end if 1937 end if 1938 if (is_mgga) then 1939 if (nspden==1) then 1940 tautmp(1:nspden) = two*tau(ipts,1:nspden) 1941 if (needs_laplacian) lrhotmp(1:nspden) = two*lrho(ipts,1:nspden) 1942 else 1943 tautmp(1:nspden) = tau(ipts,1:nspden) 1944 if (needs_laplacian) lrhotmp(1:nspden) = lrho(ipts,1:nspden) 1945 end if 1946 end if 1947 1948 ! Loop over functionals 1949 do ii = 1,2 1950 if (xc_funcs(ii)%id<=0) cycle 1951 1952 ! Get the energy and the potential (and possibly the other derivatives) 1953 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 1954 exctmp=zero ; vxctmp=zero 1955 ! ===== LDA ===== 1956 if (xc_funcs(ii)%family==LIBPAW_XC_FAMILY_LDA) then 1957 exctmp=zero ; vxctmp=zero ; v2rho2=zero ; v3rho3=zero 1958 call libpaw_xc_get_lda(xc_funcs(ii)%conf,1,rho_c, & 1959 & exc_c(ii),vxc_c(ii),v2rho2_c(ii),v3rho3_c(ii)) 1960 ! ===== GGA ===== 1961 else if (xc_funcs(ii)%family==LIBPAW_XC_FAMILY_GGA.or. & 1962 & xc_funcs(ii)%family==LIBPAW_XC_FAMILY_HYB_GGA) then 1963 exctmp=zero ; vxctmp=zero ; vsigma=zero 1964 v2rho2=zero ; v2sigma2=zero ; v2rhosigma=zero 1965 v3rho3=zero ; v3rho2sigma=zero ; v3rhosigma2=zero ; v3sigma3=zero 1966 call libpaw_xc_get_gga(xc_funcs(ii)%conf,1,rho_c,sigma_c, & 1967 & exc_c(ii),vxc_c(ii),vsigma_c(ii), & 1968 & v2rho2_c(ii),v2rhosigma_c(ii),v2sigma2_c(ii), & 1969 & v3rho3_c(ii),v3rho2sigma_c(ii),v3rhosigma2_c(ii),v3sigma3_c(ii)) 1970 ! ===== mGGA ===== 1971 else if (xc_funcs(ii)%family==LIBPAW_XC_FAMILY_MGGA.or. & 1972 & xc_funcs(ii)%family==LIBPAW_XC_FAMILY_HYB_GGA) then 1973 exctmp=zero ; vxctmp=zero ; vsigma=zero ; vlrho=zero ; vtau=zero 1974 v2rho2=zero ; v2sigma2=zero ; v2rhosigma=zero 1975 ! At present, we don't use 2nd derivatives involving Tau or Laplacian 1976 call libpaw_xc_get_mgga(xc_funcs(ii)%conf,1,rho_c,sigma_c,lrho_c,tau_c, & 1977 & exc_c(ii),vxc_c(ii),vsigma_c(ii),vlrho_c(ii),vtau_c(ii), & 1978 & v2rho2_c(ii),v2rhosigma_c(ii),v2rholapl_c(ii),v2rhotau_c(ii),v2sigma2_c(ii), & 1979 & v2sigmalapl_c(ii),v2sigmatau_c(ii),v2lapl2_c(ii),v2lapltau_c(ii),v2tau2_c(ii)) 1980 end if 1981 #endif 1982 1983 exc(ipts) = exc(ipts) + exctmp 1984 vxc(ipts,1:nspden) = vxc(ipts,1:nspden) + vxctmp(1:nspden) 1985 1986 ! Deal with fxc and kxc 1987 if (abs(order)>1) then 1988 ! ----- LDA ----- 1989 if (xc_funcs(ii)%family==LIBPAW_XC_FAMILY_LDA) then 1990 if (nspden==1) then 1991 if(order>=2) then 1992 dvxc(ipts,1)=dvxc(ipts,1)+v2rho2(1) 1993 if(order>2) then 1994 d2vxc(ipts,1)=d2vxc(ipts,1)+v3rho3(1) 1995 endif 1996 else if (order==-2) then 1997 dvxc(ipts,1)=dvxc(ipts,1)+v2rho2(1) 1998 dvxc(ipts,2)=dvxc(ipts,2)+v2rho2(1) 1999 endif 2000 else 2001 dvxc(ipts,1)=dvxc(ipts,1)+v2rho2(1) 2002 dvxc(ipts,2)=dvxc(ipts,2)+v2rho2(2) 2003 dvxc(ipts,3)=dvxc(ipts,3)+v2rho2(3) 2004 if(abs(order)>2) then 2005 d2vxc(ipts,1)=d2vxc(ipts,1)+v3rho3(1) 2006 d2vxc(ipts,2)=d2vxc(ipts,2)+v3rho3(2) 2007 d2vxc(ipts,3)=d2vxc(ipts,3)+v3rho3(3) 2008 d2vxc(ipts,4)=d2vxc(ipts,4)+v3rho3(4) 2009 endif 2010 endif 2011 ! ----- GGA or mGGA ----- 2012 else if (xc_funcs(ii)%family==LIBPAW_XC_FAMILY_GGA.or. & 2013 & xc_funcs(ii)%family==LIBPAW_XC_FAMILY_HYB_GGA.or. & 2014 & xc_funcs(ii)%family==LIBPAW_XC_FAMILY_MGGA.or. & 2015 & xc_funcs(ii)%family==LIBPAW_XC_FAMILY_HYB_MGGA) then 2016 if (xc_funcs(ii)%kind==LIBPAW_XC_EXCHANGE) then 2017 if (nspden==1) then 2018 dvxc(ipts,1)=v2rho2(1)*two 2019 dvxc(ipts,2)=dvxc(ipts,1) 2020 dvxc(ipts,3)=two*two*vsigma(1) 2021 dvxc(ipts,4)=dvxc(ipts,3) 2022 dvxc(ipts,5)=four*two*v2rhosigma(1) 2023 dvxc(ipts,6)=dvxc(ipts,5) 2024 dvxc(ipts,7)=two*four*four*v2sigma2(1) 2025 dvxc(ipts,8)=dvxc(ipts,7) 2026 else 2027 dvxc(ipts,1)=v2rho2(1) 2028 dvxc(ipts,2)=v2rho2(3) 2029 dvxc(ipts,3)=two*vsigma(1) 2030 dvxc(ipts,4)=two*vsigma(3) 2031 dvxc(ipts,5)=two*v2rhosigma(1) 2032 dvxc(ipts,6)=two*v2rhosigma(6) 2033 dvxc(ipts,7)=four*v2sigma2(1) 2034 dvxc(ipts,8)=four*v2sigma2(6) 2035 end if 2036 else if (xc_funcs(ii)%kind==LIBPAW_XC_CORRELATION) then 2037 if (nspden==1) then 2038 dvxc(ipts,9)=v2rho2(1) 2039 dvxc(ipts,10)=dvxc(ipts,9) 2040 dvxc(ipts,11)=dvxc(ipts,9) 2041 dvxc(ipts,12)=two*vsigma(1) 2042 dvxc(ipts,13)=two*v2rhosigma(1) 2043 dvxc(ipts,14)=dvxc(ipts,13) 2044 dvxc(ipts,15)=four*v2sigma2(1) 2045 else 2046 dvxc(ipts,9)=v2rho2(1) 2047 dvxc(ipts,10)=v2rho2(2) 2048 dvxc(ipts,11)=v2rho2(3) 2049 dvxc(ipts,12)=two*vsigma(1) 2050 dvxc(ipts,13)=two*v2rhosigma(1) 2051 dvxc(ipts,14)=two*v2rhosigma(6) 2052 dvxc(ipts,15)=four*v2sigma2(1) 2053 end if 2054 end if 2055 end if 2056 end if 2057 2058 ! Convert the quantities returned by Libxc 2059 if ((is_gga.or.is_mgga).and.present(vxcgr)) then 2060 if (nspden==1) then 2061 vxcgr(ipts,3) = vxcgr(ipts,3) + vsigma(1)*two 2062 else 2063 vxcgr(ipts,1) = vxcgr(ipts,1) + two*vsigma(1) - vsigma(2) 2064 vxcgr(ipts,2) = vxcgr(ipts,2) + two*vsigma(3) - vsigma(2) 2065 vxcgr(ipts,3) = vxcgr(ipts,3) + vsigma(2) 2066 end if 2067 end if 2068 if (is_mgga.and.present(vxctau)) then 2069 vxctau(ipts,1:nspden) = vxctau(ipts,1:nspden) + vtau(1:nspden) 2070 end if 2071 if (is_mgga.and.needs_laplacian.and.present(vxclrho)) then 2072 vxclrho(ipts,1:nspden) = vxclrho(ipts,1:nspden) + vlrho(1:nspden) 2073 end if 2074 2075 end do ! ii 2076 end do ! ipts 2077 2078 end subroutine libpaw_libxc_getvxc
m_libpaw_libxc_funcs/libpaw_libxc_gga_from_hybrid [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
libpaw_libxc_gga_from_hybrid
FUNCTION
Returns a logical flag: TRUE if one can deduce, from the id of a hybrid functional set, the id(s) of the GGA functional on which it is based. Optionally returns the id of the GGA functional on which the hybrid functional is based (2 integers defining the GGA X and C functionals). - If an id is provided as input argument, it is used as input id; - If not, the input id is taken from the optional xc_functionals datastructure; - If no input argument is given, the input id is taken from the global paw_xc_global datastructure.
INPUTS
[hybrid_id]=<type(libpaw_libxc_type)>, optional : id of an input hybrid functional
[xc_functionals(2)]=<type(libpaw_libxc_type)>, optional : XC functionals from which
the id(s) can to be used
OUTPUT
[gga_id(2)]=array that contains the GGA libXC id(s) libpaw_libxc_gga_from_hybrid=.true. if the GGA has been found from the input id
SOURCE
1603 function libpaw_libxc_gga_from_hybrid(gga_id,hybrid_id,xc_functionals) 1604 1605 !Arguments ------------------------------------ 1606 !scalars 1607 integer,intent(in),optional :: hybrid_id 1608 logical :: libpaw_libxc_gga_from_hybrid 1609 !arrays 1610 integer,intent(out),optional :: gga_id(2) 1611 type(libpaw_libxc_type),intent(inout),optional,target :: xc_functionals(2) 1612 !Local variables ------------------------------- 1613 !scalars 1614 integer :: ii 1615 logical :: is_hybrid 1616 character(len=100) :: c_name,x_name,msg 1617 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 1618 character(len=100) :: xc_name 1619 character(kind=C_CHAR,len=1),pointer :: strg_c 1620 #endif 1621 !arrays 1622 integer :: trial_id(2) 1623 1624 ! ************************************************************************* 1625 1626 libpaw_libxc_gga_from_hybrid=.false. 1627 1628 is_hybrid=.false. 1629 if (present(hybrid_id)) then 1630 trial_id(1)=hybrid_id 1631 trial_id(2)=0 1632 is_hybrid=libpaw_libxc_is_hybrid_from_id(trial_id(1)) 1633 else if (present(xc_functionals)) then 1634 trial_id(1)=xc_functionals(1)%id 1635 trial_id(2)=xc_functionals(2)%id 1636 is_hybrid=libpaw_libxc_is_hybrid(xc_functionals) 1637 else 1638 trial_id(1)=paw_xc_global(1)%id 1639 trial_id(2)=paw_xc_global(2)%id 1640 is_hybrid=libpaw_libxc_is_hybrid(paw_xc_global) 1641 end if 1642 1643 c_name="unknown" ; x_name="unknown" 1644 1645 !Specific treatment of the B3LYP functional, whose GGA counterpart does not exist in LibXC 1646 if (trial_id(1)==402 .or. trial_id(2)==402) then 1647 libpaw_libxc_gga_from_hybrid=.true. 1648 if (present(gga_id)) then 1649 gga_id(1)=0 1650 gga_id(2)=-1402 ! This corresponds to a native ABINIT functional, 1651 ! actually a composite from different LibXC functionals! 1652 write(std_out,*)' libpaw_libxc_gga_from_hybrid, return with gga_id=',gga_id 1653 endif 1654 return 1655 endif 1656 1657 do ii = 1, 2 1658 1659 if ((trial_id(ii)<=0).or.(.not.is_hybrid)) cycle 1660 1661 if (libpaw_libxc_gga_from_hybrid) then 1662 msg='Invalid XC functional setup: contains 2 hybrid functionals!' 1663 LIBPAW_ERROR(msg) 1664 end if 1665 1666 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 1667 1668 call c_f_pointer(xc_functional_get_name(trial_id(ii)),strg_c) 1669 call char_c_to_f(strg_c,xc_name) 1670 1671 ! AVAILABLE FUNCTIONALS 1672 1673 ! ===== PBE0 ===== 1674 if (xc_name=="hyb_gga_xc_pbeh" .or. & 1675 & xc_name=="hyb_gga_xc_pbe0_13") then 1676 c_name="GGA_C_PBE" 1677 x_name="GGA_X_PBE" 1678 libpaw_libxc_gga_from_hybrid=.true. 1679 1680 ! ===== HSE ===== 1681 else if (xc_name=="hyb_gga_xc_hse03" .or. & 1682 & xc_name=="hyb_gga_xc_hse06" ) then 1683 c_name="GGA_C_PBE" 1684 x_name="GGA_X_PBE" 1685 libpaw_libxc_gga_from_hybrid=.true. 1686 end if 1687 1688 #endif 1689 1690 enddo ! ii 1691 1692 if (present(gga_id)) then 1693 if (libpaw_libxc_gga_from_hybrid) then 1694 gga_id(1)=libpaw_libxc_getid(c_name) 1695 gga_id(2)=libpaw_libxc_getid(x_name) 1696 else 1697 gga_id(:)=-1 1698 end if 1699 end if 1700 1701 if (.not.libpaw_libxc_gga_from_hybrid) then 1702 msg='Unable to find a GGA functional for this hybrid!' 1703 LIBPAW_ERROR(msg) 1704 end if 1705 1706 !Note that in the case of B3LYP functional, the return happened immediately after the setup of B3LYP parameters. 1707 1708 end function libpaw_libxc_gga_from_hybrid
m_libpaw_libxc_funcs/libpaw_libxc_has_k3xc [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
libpaw_libxc_has_k3xc
FUNCTION
Test function to identify whether the presently used (set of) functional(s) provides K3xc or not (kxc in the libXC convention)
INPUTS
[xc_functionals(2)]=<type(libpaw_libxc_type)>, optional argument
Handle for XC functionals
SOURCE
1260 function libpaw_libxc_has_k3xc(xc_functionals) 1261 1262 !Arguments ------------------------------------ 1263 logical :: libpaw_libxc_has_k3xc 1264 type(libpaw_libxc_type),intent(in),optional,target :: xc_functionals(2) 1265 !Local variables------------------------------- 1266 integer :: ii 1267 1268 ! ************************************************************************* 1269 1270 libpaw_libxc_has_k3xc=.true. 1271 1272 do ii=1,2 1273 if (present(xc_functionals)) then 1274 if (.not.xc_functionals(ii)%has_kxc) libpaw_libxc_has_k3xc=.false. 1275 else 1276 if (.not.paw_xc_global(ii)%has_kxc) libpaw_libxc_has_k3xc=.false. 1277 end if 1278 end do 1279 1280 end function libpaw_libxc_has_k3xc
m_libpaw_libxc_funcs/libpaw_libxc_has_kxc [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
libpaw_libxc_has_kxc
FUNCTION
Test function to identify whether the presently used (set of) functional(s) provides Kxc or not (fxc in the libXC convention)
INPUTS
[xc_functionals(2)]=<type(libpaw_libxc_type)>, optional argument
XC functionals
SOURCE
1221 function libpaw_libxc_has_kxc(xc_functionals) 1222 1223 !Arguments ------------------------------------ 1224 logical :: libpaw_libxc_has_kxc 1225 type(libpaw_libxc_type),intent(in),optional,target :: xc_functionals(2) 1226 !Local variables------------------------------- 1227 integer :: ii 1228 1229 ! ************************************************************************* 1230 1231 libpaw_libxc_has_kxc=.true. 1232 1233 do ii=1,2 1234 if (present(xc_functionals)) then 1235 if (.not.xc_functionals(ii)%has_fxc) libpaw_libxc_has_kxc=.false. 1236 else 1237 if (.not.paw_xc_global(ii)%has_fxc) libpaw_libxc_has_kxc=.false. 1238 end if 1239 end do 1240 1241 end function libpaw_libxc_has_kxc
m_libpaw_libxc_funcs/libpaw_libxc_init [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
libpaw_libxc_init
FUNCTION
Initialize the desired (set of) XC functional(s), from LibXC. * Call the LibXC initializer * Fill preliminary fields in module structures.
INPUTS
ixc=XC code for Abinit nspden=number of spin-density components [el_temp]=electronic temperature (optional, only for specific functionals) [xc_tb09_c]=special argument for the Tran-Blaha 2009 functional
SIDE EFFECTS
[xc_functionals(2)]=<type(libpaw_libxc_type)>, optional argument
XC functionals to initialize
SOURCE
462 subroutine libpaw_libxc_init(ixc,nspden,xc_functionals,& 463 & el_temp,xc_tb09_c) ! optional argument 464 465 466 !Arguments ------------------------------------ 467 integer, intent(in) :: nspden 468 integer, intent(in) :: ixc 469 real(dp),intent(in),optional :: el_temp,xc_tb09_c 470 type(libpaw_libxc_type),intent(inout),optional,target :: xc_functionals(2) 471 !Local variables------------------------------- 472 integer :: ii,jj,nspden_eff 473 character(len=500) :: msg 474 type(libpaw_libxc_type),pointer :: xc_func 475 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 476 integer :: flags 477 integer(C_INT) :: func_id_c,iref_c,npar_c,nspin_c,success_c 478 real(C_DOUBLE) :: alpha_c,beta_c,omega_c,param_c(1) 479 character(kind=C_CHAR,len=1),pointer :: strg_c 480 type(C_PTR) :: func_ptr_c 481 #endif 482 483 ! ************************************************************************* 484 485 !Check libXC 486 if (.not.libpaw_libxc_check(stop_if_error=.true.)) return 487 if (.not.libpaw_xc_constants_initialized) call libpaw_libxc_constants_load() 488 489 nspden_eff=min(nspden,2) 490 491 !Select XC functional(s) identifiers 492 if (present(xc_functionals)) then 493 xc_functionals(1)%id = -ixc/1000 494 xc_functionals(2)%id = -ixc + (ixc/1000)*1000 495 else 496 paw_xc_global(1)%id = -ixc/1000 497 paw_xc_global(2)%id = -ixc + (ixc/1000)*1000 498 end if 499 500 do ii = 1,2 501 502 ! Select XC functional 503 if (present(xc_functionals)) then 504 xc_func => xc_functionals(ii) 505 else 506 xc_func => paw_xc_global(ii) 507 end if 508 509 xc_func%abi_ixc=ixc !Save abinit value for reference 510 511 xc_func%family=LIBPAW_XC_FAMILY_UNKNOWN 512 xc_func%kind=-1 513 xc_func%nspin=nspden_eff 514 xc_func%has_exc=.false. 515 xc_func%has_vxc=.false. 516 xc_func%has_fxc=.false. 517 xc_func%has_kxc=.false. 518 xc_func%needs_laplacian=.false. 519 xc_func%is_hybrid=.false. 520 xc_func%hyb_mixing=zero 521 xc_func%hyb_mixing_sr=zero 522 xc_func%hyb_range=zero 523 xc_func%xc_tb09_c=99.99_dp 524 xc_func%sigma_threshold=-one 525 526 if (xc_func%id<=0) cycle 527 528 ! Get XC functional family 529 xc_func%family=libpaw_libxc_family_from_id(xc_func%id) 530 if (xc_func%family/=LIBPAW_XC_FAMILY_LDA .and. & 531 & xc_func%family/=LIBPAW_XC_FAMILY_GGA .and. & 532 & xc_func%family/=LIBPAW_XC_FAMILY_MGGA.and. & 533 & xc_func%family/=LIBPAW_XC_FAMILY_HYB_GGA) then 534 write(msg, '(a,i8,2a,i8,6a)' )& 535 & 'Invalid IXC = ',ixc,ch10,& 536 & 'The LibXC functional family ',xc_func%family,& 537 & 'is currently unsupported by LibPAW',ch10,& 538 & '(-1 means the family is unknown to the LibXC itself)',ch10,& 539 & 'Please consult the LibXC documentation',ch10 540 LIBPAW_ERROR(msg) 541 end if 542 543 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 544 545 ! Allocate functional 546 func_ptr_c=libpaw_xc_func_type_malloc() 547 call c_f_pointer(func_ptr_c,xc_func%conf) 548 549 ! Initialize functional 550 func_id_c=int(xc_func%id,kind=C_INT) 551 nspin_c=int(nspden_eff,kind=C_INT) 552 success_c=xc_func_init(xc_func%conf,func_id_c,nspin_c) 553 if (success_c/=0) then 554 msg='Error in libXC functional initialization!' 555 LIBPAW_ERROR(msg) 556 end if 557 558 ! Special treatment for LDA_C_XALPHA functional 559 if (xc_func%id==libpaw_libxc_getid('XC_LDA_C_XALPHA')) then 560 param_c(1)=real(zero,kind=C_DOUBLE);npar_c=int(1,kind=C_INT) 561 call libpaw_xc_func_set_params(xc_func%conf,param_c,npar_c) 562 end if 563 564 ! Special treatment for XC_MGGA_X_TB09 functional 565 if (xc_func%id==libpaw_libxc_getid('XC_MGGA_X_TB09')) then 566 if (.not.present(xc_tb09_c)) then 567 msg='xc_tb09_c argument is mandatory for TB09 functional!' 568 LIBPAW_BUG(msg) 569 end if 570 xc_func%xc_tb09_c=xc_tb09_c 571 end if 572 573 ! Get functional kind 574 xc_func%kind=int(libpaw_xc_get_info_kind(xc_func%conf)) 575 576 ! Get functional flags 577 flags=int(libpaw_xc_get_info_flags(xc_func%conf)) 578 xc_func%has_exc=(iand(flags,LIBPAW_XC_FLAGS_HAVE_EXC)>0) 579 xc_func%has_vxc=(iand(flags,LIBPAW_XC_FLAGS_HAVE_VXC)>0) 580 xc_func%has_fxc=(iand(flags,LIBPAW_XC_FLAGS_HAVE_FXC)>0) 581 xc_func%has_kxc=(iand(flags,LIBPAW_XC_FLAGS_HAVE_KXC)>0) 582 583 ! Retrieve parameters for metaGGA functionals 584 if (xc_func%family==LIBPAW_XC_FAMILY_MGGA.or. & 585 & xc_func%family==LIBPAW_XC_FAMILY_HYB_MGGA) then 586 xc_func%needs_laplacian=(iand(flags,LIBPAW_XC_FLAGS_NEEDS_LAPLACIAN)>0) 587 end if 588 589 ! Retrieve parameters for hybrid functionals 590 xc_func%is_hybrid=(libpaw_xc_func_is_hybrid_from_id(xc_func%id)==1) 591 if (xc_func%is_hybrid) then 592 call xc_hyb_cam_coef(xc_func%conf,omega_c,alpha_c,beta_c) 593 xc_func%hyb_mixing=real(alpha_c,kind=dp) 594 xc_func%hyb_mixing_sr=real(beta_c,kind=dp) 595 xc_func%hyb_range=real(omega_c,kind=dp) 596 end if 597 598 ! Possible temperature dependence 599 if (present(el_temp)) then 600 if (el_temp>tol10) then 601 if (libpaw_libxc_depends_on_temp(xc_func)) then 602 xc_func%temperature=el_temp 603 call libpaw_libxc_set_temp(xc_func,el_temp) 604 end if 605 end if 606 end if 607 608 ! Some functionals need a filter to be applied on sigma (density gradient) 609 ! because libXC v6 doesn't implement sigma_threshold 610 if (xc_func%is_hybrid) then 611 do jj=1,libpaw_n_sigma_filtered 612 if (xc_func%id==libpaw_libxc_getid(trim(libpaw_sigma_filtered(jj)))) then 613 xc_func%sigma_threshold=libpaw_sigma_threshold_def 614 end if 615 end do 616 end if 617 618 ! Dump functional information 619 call c_f_pointer(libpaw_xc_get_info_name(xc_func%conf),strg_c) 620 call char_c_to_f(strg_c,msg) 621 call wrtout(std_out,msg,'COLL') 622 iref_c=0 623 do while (iref_c>=0) 624 call c_f_pointer(libpaw_xc_get_info_refs(xc_func%conf,iref_c),strg_c) 625 if (associated(strg_c)) then 626 call char_c_to_f(strg_c,msg) 627 call wrtout(std_out,msg,'COLL') 628 iref_c=iref_c+1 629 else 630 iref_c=-1 631 end if 632 end do 633 634 #else 635 if (.False.) write(std_out,*)xc_tb09_c 636 #endif 637 638 end do 639 640 end subroutine libpaw_libxc_init
m_libpaw_libxc_funcs/libpaw_libxc_is_hybrid [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
libpaw_libxc_is_hybrid
FUNCTION
Test function to identify whether the presently used (set of) functional(s) is hybrid or not
INPUTS
[xc_functionals(2)]=<type(libpaw_libxc_type)>, optional argument
XC functionals to initialize
SOURCE
1333 function libpaw_libxc_is_hybrid(xc_functionals) 1334 1335 !Arguments ------------------------------------ 1336 logical :: libpaw_libxc_is_hybrid 1337 type(libpaw_libxc_type),intent(in),optional :: xc_functionals(2) 1338 1339 ! ************************************************************************* 1340 1341 libpaw_libxc_is_hybrid = .false. 1342 1343 if (present(xc_functionals)) then 1344 libpaw_libxc_is_hybrid=(any(xc_functionals%is_hybrid)) 1345 else 1346 libpaw_libxc_is_hybrid=(any(paw_xc_global%is_hybrid)) 1347 end if 1348 1349 end function libpaw_libxc_is_hybrid
m_libpaw_libxc_funcs/libpaw_libxc_is_hybrid_from_id [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
libpaw_libxc_is_hybrid_from_id
FUNCTION
Test function to identify whether a functional is hybrid or not, from its id
INPUTS
xcid= id of a LibXC functional
SOURCE
1366 function libpaw_libxc_is_hybrid_from_id(xcid) 1367 1368 !Arguments ------------------------------------ 1369 logical :: libpaw_libxc_is_hybrid_from_id 1370 integer,intent(in) :: xcid 1371 !Local variables------------------------------- 1372 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 1373 integer(C_INT) :: xcid_c 1374 #endif 1375 1376 ! ************************************************************************* 1377 1378 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 1379 xcid_c=int(xcid,kind=C_INT) 1380 libpaw_libxc_is_hybrid_from_id =(libpaw_xc_func_is_hybrid_from_id(xcid_c)==1) 1381 #else 1382 libpaw_libxc_is_hybrid_from_id = .false. 1383 if (.false.) write(std_out,*) xcid 1384 #endif 1385 1386 end function libpaw_libxc_is_hybrid_from_id
m_libpaw_libxc_funcs/libpaw_libxc_isgga [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
libpaw_libxc_isgga
FUNCTION
Test function to identify whether the presently used (set of) functional(s) is a GGA or not
INPUTS
[xc_functionals(2)]=<type(libpaw_libxc_type)>, optional argument
XC functionals to initialize
SOURCE
947 function libpaw_libxc_isgga(xc_functionals) 948 949 !Arguments ------------------------------------ 950 logical :: libpaw_libxc_isgga 951 type(libpaw_libxc_type),intent(in),optional :: xc_functionals(2) 952 953 ! ************************************************************************* 954 955 libpaw_libxc_isgga = .false. 956 if (.not.libpaw_xc_constants_initialized) call libpaw_libxc_constants_load() 957 958 if (present(xc_functionals)) then 959 libpaw_libxc_isgga=(any(xc_functionals%family==LIBPAW_XC_FAMILY_GGA) .or. & 960 & any(xc_functionals%family==LIBPAW_XC_FAMILY_HYB_GGA)) 961 else 962 libpaw_libxc_isgga=(any(paw_xc_global%family==LIBPAW_XC_FAMILY_GGA) .or. & 963 & any(paw_xc_global%family==LIBPAW_XC_FAMILY_HYB_GGA)) 964 end if 965 966 end function libpaw_libxc_isgga
m_libpaw_libxc_funcs/libpaw_libxc_islda [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
libpaw_libxc_islda
FUNCTION
Test function to identify whether the presently used (set of) functional(s) is a LDA or not
INPUTS
[xc_functionals(2)]=<type(libpaw_libxc_type)>, optional argument
XC functionals to initialize
SOURCE
909 function libpaw_libxc_islda(xc_functionals) 910 911 !Arguments ------------------------------------ 912 logical :: libpaw_libxc_islda 913 type(libpaw_libxc_type),intent(in),optional :: xc_functionals(2) 914 915 ! ************************************************************************* 916 917 libpaw_libxc_islda = .false. 918 if (.not.libpaw_xc_constants_initialized) call libpaw_libxc_constants_load() 919 920 if (present(xc_functionals)) then 921 libpaw_libxc_islda=(any(xc_functionals%family==LIBPAW_XC_FAMILY_LDA) .or. & 922 & any(xc_functionals%family==LIBPAW_XC_FAMILY_HYB_LDA)) 923 else 924 libpaw_libxc_islda=(any(paw_xc_global%family==LIBPAW_XC_FAMILY_LDA) .or. & 925 & any(paw_xc_global%family==LIBPAW_XC_FAMILY_HYB_LDA)) 926 end if 927 928 end function libpaw_libxc_islda
m_libpaw_libxc_funcs/libpaw_libxc_ismgga [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
libpaw_libxc_ismgga
FUNCTION
Test function to identify whether the presently used (set of) functional(s) is a Meta-GGA or not
INPUTS
[xc_functionals(2)]=<type(libpaw_libxc_type)>, optional argument
XC functionals to initialize
SOURCE
985 function libpaw_libxc_ismgga(xc_functionals) 986 987 !Arguments ------------------------------------ 988 logical :: libpaw_libxc_ismgga 989 type(libpaw_libxc_type),intent(in),optional :: xc_functionals(2) 990 991 ! ************************************************************************* 992 993 libpaw_libxc_ismgga = .false. 994 if (.not.libpaw_xc_constants_initialized) call libpaw_libxc_constants_load() 995 996 if (present(xc_functionals)) then 997 libpaw_libxc_ismgga=(any(xc_functionals%family==LIBPAW_XC_FAMILY_MGGA) .or. & 998 & any(xc_functionals%family==LIBPAW_XC_FAMILY_HYB_MGGA)) 999 else 1000 libpaw_libxc_ismgga=(any(paw_xc_global%family==LIBPAW_XC_FAMILY_MGGA) .or. & 1001 & any(paw_xc_global%family==LIBPAW_XC_FAMILY_HYB_MGGA)) 1002 end if 1003 1004 end function libpaw_libxc_ismgga
m_libpaw_libxc_funcs/libpaw_libxc_ixc [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
libpaw_libxc_ixc
FUNCTION
Return the value of ixc used to initialize the XC structure
INPUTS
[xc_functionals(2)]=<type(libpaw_libxc_type)>, optional argument
XC functionals to initialize
SOURCE
876 function libpaw_libxc_ixc(xc_functionals) 877 878 !Arguments ------------------------------------ 879 integer :: libpaw_libxc_ixc 880 type(libpaw_libxc_type),intent(in),optional :: xc_functionals(2) 881 882 ! ************************************************************************* 883 884 if (present(xc_functionals)) then 885 libpaw_libxc_ixc=xc_functionals(1)%abi_ixc 886 else 887 libpaw_libxc_ixc=paw_xc_global(1)%abi_ixc 888 end if 889 890 end function libpaw_libxc_ixc
m_libpaw_libxc_funcs/libpaw_libxc_needs_laplacian [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
libpaw_libxc_needs_laplacian
FUNCTION
Test function to identify whether the presently used (set of) functional(s) needs the laplacian of the density or not
INPUTS
[xc_functionals(2)]=<type(libxc_functional_type)>, optional argument
Handle for XC functionals
SOURCE
1101 function libpaw_libxc_needs_laplacian(xc_functionals) 1102 1103 !Arguments ------------------------------------ 1104 implicit none 1105 logical :: libpaw_libxc_needs_laplacian 1106 type(libpaw_libxc_type),intent(in),optional :: xc_functionals(2) 1107 1108 ! ************************************************************************* 1109 1110 libpaw_libxc_needs_laplacian = .false. 1111 1112 if (present(xc_functionals)) then 1113 libpaw_libxc_needs_laplacian=(any(xc_functionals%needs_laplacian)) 1114 else 1115 libpaw_libxc_needs_laplacian=(any(paw_xc_global%needs_laplacian)) 1116 end if 1117 1118 end function libpaw_libxc_needs_laplacian
m_libpaw_libxc_funcs/libpaw_libxc_needs_temperature [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
libpaw_libxc_needs_temperature
FUNCTION
Test function to identify whether the presently used (set of) functional(s) needs the electronic temperature or not
INPUTS
[xc_functionals(2)]=<type(libpaw_libxc_type)>, optional argument
Handle for XC functionals
SOURCE
1137 function libpaw_libxc_needs_temperature(xc_functionals) 1138 1139 !Arguments ------------------------------------ 1140 implicit none 1141 logical :: libpaw_libxc_needs_temperature 1142 type(libpaw_libxc_type),intent(in),optional :: xc_functionals(2) 1143 1144 ! ************************************************************************* 1145 1146 libpaw_libxc_needs_temperature = .false. 1147 1148 if (present(xc_functionals)) then 1149 libpaw_libxc_needs_temperature=(any(xc_functionals%temperature>tol8)) 1150 else 1151 libpaw_libxc_needs_temperature=(any(paw_xc_global%temperature>tol8)) 1152 end if 1153 1154 end function libpaw_libxc_needs_temperature
m_libpaw_libxc_funcs/libpaw_libxc_nspin [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
libpaw_libxc_nspin
FUNCTION
Returns the number of spin components for the (set of) XC functional(s)
INPUTS
[xc_functionals(2)]=<type(libpaw_libxc_type)>, optional argument
XC functionals to initialize
SOURCE
1298 function libpaw_libxc_nspin(xc_functionals) 1299 1300 !Arguments ------------------------------------ 1301 integer :: libpaw_libxc_nspin 1302 type(libpaw_libxc_type),intent(in),optional :: xc_functionals(2) 1303 1304 ! ************************************************************************* 1305 1306 libpaw_libxc_nspin = 1 1307 1308 if (present(xc_functionals)) then 1309 if (any(xc_functionals%nspin==2)) libpaw_libxc_nspin=2 1310 else 1311 if (any(paw_xc_global%nspin==2)) libpaw_libxc_nspin=2 1312 end if 1313 1314 end function libpaw_libxc_nspin
m_libpaw_libxc_funcs/libpaw_libxc_set_temp [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
libpaw_libxc_set_temp
FUNCTION
Set the electronic temperature in a single XC functional
No action if functional doesnt depend on temperature
INPUTS
xc_functional=<type(libpaw_libxc_type)>, handle for XC functional temperature=electronic temperature (in Ha units, i.e. T_kelvin * k_B_in_Ha/K )
SOURCE
2314 subroutine libpaw_libxc_set_temp(xc_functional,temperature) 2315 2316 !Arguments ------------------------------------ 2317 real(dp),intent(in) :: temperature 2318 type(libpaw_libxc_type),intent(in) :: xc_functional 2319 !Local variables------------------------------- 2320 #if defined HAVE_LIBXC && defined HAVE_FC_ISO_C_BINDING 2321 integer(C_INT) :: iset_c,npar_c 2322 real(C_DOUBLE) :: temp_c,param_c(1) 2323 character(len=50) :: par_name 2324 character(kind=C_CHAR,len=1),target :: name_c(2) 2325 #endif 2326 2327 ! ************************************************************************* 2328 2329 #if defined HAVE_LIBXC && defined HAVE_FC_ISO_C_BINDING 2330 if (xc_functional%temperature>zero) then 2331 2332 par_name="T" ; name_c=char_f_to_c(trim(par_name)) 2333 temp_c=real(temperature,kind=C_DOUBLE) 2334 iset_c = libpaw_xc_func_set_params_name(xc_functional%conf,c_loc(name_c),temp_c) 2335 if (iset_c /= 0) then 2336 !Try this when set_params_name method is not available (libXC<5) 2337 if (xc_functional%id==libpaw_libxc_getid('XC_LDA_XC_KSDT') .or. & 2338 & xc_functional%id==libpaw_libxc_getid('XC_LDA_XC_GDSMFB') .or. & 2339 & xc_functional%id==libpaw_libxc_getid('XC_LDA_XC_CORRKSDT')) then 2340 param_c(1)=real(zero,kind=C_DOUBLE);npar_c=int(1,kind=C_INT) 2341 call libpaw_xc_func_set_params(xc_functional%conf,param_c,npar_c) 2342 end if 2343 end if 2344 2345 end if 2346 2347 #else 2348 if (.False.) write(std_out,*) xc_functional%id 2349 #endif 2350 2351 end subroutine libpaw_libxc_set_temp
m_libpaw_libxc_funcs/libpaw_libxc_set_temperature [ Functions ]
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NAME
libpaw_libxc_set_temperature
FUNCTION
Set the electronic temperature in a (set of) of XC functional(s)
No action when no temperature dependence
INPUTS
temperature=electronic temperature (in Kelvin units)
[xc_functionals(2)]=<type(libpaw_libxc_type)>, optional argument
Handle for XC functionals
OUTPUT
SOURCE
1176 subroutine libpaw_libxc_set_temperature(temperature,xc_functionals) 1177 1178 !Arguments ------------------------------------ 1179 real(dp),intent(in) :: temperature 1180 type(libpaw_libxc_type),intent(in),optional,target :: xc_functionals(2) 1181 !Local variables ------------------------------- 1182 integer :: ii 1183 type(libpaw_libxc_type),pointer :: xc_func 1184 1185 ! ************************************************************************* 1186 1187 do ii = 1, 2 1188 1189 ! Select XC functional 1190 if (present(xc_functionals)) then 1191 xc_func => xc_functionals(ii) 1192 else 1193 xc_func => paw_xc_global(ii) 1194 end if 1195 1196 if (xc_func%id>0) then 1197 call libpaw_libxc_set_temp(xc_func,temperature) 1198 end if 1199 1200 end do 1201 1202 end subroutine libpaw_libxc_set_temperature