TABLE OF CONTENTS
- ABINIT/libxc_functionals
- libxc_functionals/libxc_functionals_check
- libxc_functionals/libxc_functionals_constants_load
- libxc_functionals/libxc_functionals_end
- libxc_functionals/libxc_functionals_family_from_id
- libxc_functionals/libxc_functionals_fullname
- libxc_functionals/libxc_functionals_get_hybridparams
- libxc_functionals/libxc_functionals_getid
- libxc_functionals/libxc_functionals_getvxc
- libxc_functionals/libxc_functionals_gga_from_hybrid
- libxc_functionals/libxc_functionals_has_kxc
- libxc_functionals/libxc_functionals_init
- libxc_functionals/libxc_functionals_is_hybrid
- libxc_functionals/libxc_functionals_isgga
- libxc_functionals/libxc_functionals_ismgga
- libxc_functionals/libxc_functionals_ixc
- libxc_functionals/libxc_functionals_nspin
- libxc_functionals/libxc_functionals_set_hybridparams
- libxc_functionals/libxc_functionals_set_tb09
- libxc_functionals/xc_char_to_c
- libxc_functionals/xc_char_to_f
ABINIT/libxc_functionals [ Modules ]
NAME
libxc_functionals
FUNCTION
Module containing interfaces to the LibXC library, for exchange correlation potentials and energies. The interfacing between the ABINIT and LibXC formats and datastructures happens here. Also contains basic container datatype for LibXC interfacing.
COPYRIGHT
Copyright (C) 2008-2017 ABINIT group (MOliveira,LHH,FL,GMR,MT) This file is distributed under the terms of the GNU Gener_al Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt .
NOTES
libxc_functionals.F90 defines a structured datatype (libxc_functional_type) and associated methods to initialize/finalize it and get properties from it. Abinit used a global variable (xc_global, libxc_functional_type) which is initialized in the driving routine (driver) with the value of ixc specified by the user in the input file. * It is possible to change the value of ixc at run-time; for that we have to reinitialize the global structure with the new value of ixc before computing XC quantities. Moreover one has to reinstate the old functional before returning so that the other routines will continue to used the previous ixc. This task can be accomplished with the following pseudocode: !!!!! if (old_ixc<0) call libxc_functionals_end() !!!!! if (new_ixc<0) call libxc_functionals_init(new_ixc,nspden) !!!!! >>>> Compute XC stuff here. !!!!! if (new_ixc<0) call libxc_functionals_end() !!!!! if (old_ixc<0) call libxc_functionals_init(old_ixc,nspden) * It is also possible to define a local (private) variable of type libxc_functional_type. For that, the different methods have to be called with an extra optional argument (called xc_funcs in this example): !!!!! call libxc_functionals_init(ixc,nspden,xc_funcs) !!!!! call libxc_functionals_end(xc_funcs)
PARENTS
CHILDREN
SOURCE
46 #if defined HAVE_CONFIG_H 47 #include "config.h" 48 #endif 49 50 #include "abi_common.h" 51 #if defined HAVE_LIBXC 52 #include "xc_version.h" 53 #endif 54 55 module libxc_functionals 56 57 use defs_basis 58 use m_abicore 59 use m_errors 60 61 #ifdef HAVE_FC_ISO_C_BINDING 62 use iso_c_binding 63 #endif 64 65 implicit none 66 private 67 68 !Public functions 69 public :: libxc_functionals_check ! Check if the code has been compiled with libXC 70 public :: libxc_functionals_init ! Initialize the desired XC functional, from libXC 71 public :: libxc_functionals_end ! End usage of libXC functional 72 public :: libxc_functionals_fullname ! Return full name of the XC functional 73 public :: libxc_functionals_getid ! Return identifer of a XC functional from its name 74 public :: libxc_functionals_family_from_id ! Retrieve family of a XC functional from its id 75 public :: libxc_functionals_ixc ! The value of ixc used to initialize the XC functionals 76 public :: libxc_functionals_getvxc ! Return XC potential and energy, from input density 77 public :: libxc_functionals_isgga ! Return TRUE if the XC functional is GGA or meta-GGA 78 public :: libxc_functionals_ismgga ! Return TRUE if the XC functional is meta-GGA 79 public :: libxc_functionals_is_hybrid ! Return TRUE if the XC functional is hybrid (GGA or meta-GGA) 80 public :: libxc_functionals_has_kxc ! Return TRUE if Kxc (3rd der) is available for the XC functional 81 public :: libxc_functionals_nspin ! The number of spin components for the XC functionals 82 public :: libxc_functionals_get_hybridparams ! Retrieve parameter(s) for hybrid functionals 83 public :: libxc_functionals_set_hybridparams ! Change parameter(s) for a hybrid functionals 84 public :: libxc_functionals_gga_from_hybrid ! Return the id of the XC-GGA used for the hybrid 85 86 !Private functions 87 private :: libxc_functionals_constants_load ! Load libXC constants from C headers 88 private :: libxc_functionals_set_tb09 ! Compute c parameter for Tran-Blaha 2009 functional 89 private :: xc_char_to_c ! Convert a string from Fortran to C 90 private :: xc_char_to_f ! Convert a string from C to Fortran 91 92 !Public constants (use libxc_functionals_constants_load to init them) 93 integer,public,save :: XC_FAMILY_UNKNOWN = -1 94 integer,public,save :: XC_FAMILY_LDA = 1 95 integer,public,save :: XC_FAMILY_GGA = 2 96 integer,public,save :: XC_FAMILY_MGGA = 4 97 integer,public,save :: XC_FAMILY_LCA = 8 98 integer,public,save :: XC_FAMILY_OEP = 16 99 integer,public,save :: XC_FAMILY_HYB_GGA = 32 100 integer,public,save :: XC_FAMILY_HYB_MGGA = 64 101 integer,public,save :: XC_FLAGS_HAVE_EXC = 1 102 integer,public,save :: XC_FLAGS_HAVE_VXC = 2 103 integer,public,save :: XC_FLAGS_HAVE_FXC = 4 104 integer,public,save :: XC_FLAGS_HAVE_KXC = 8 105 integer,public,save :: XC_FLAGS_HAVE_LXC = 16 106 integer,public,save :: XC_EXCHANGE = 0 107 integer,public,save :: XC_CORRELATION = 1 108 integer,public,save :: XC_EXCHANGE_CORRELATION = 2 109 integer,public,save :: XC_KINETIC = 3 110 integer,public,save :: XC_SINGLE_PRECISION = 0 111 logical,private,save :: libxc_constants_initialized=.false. 112 113 !XC functional public type 114 type,public :: libxc_functional_type 115 integer :: id ! identifier 116 integer :: family ! LDA, GGA, etc. 117 integer :: kind ! EXCHANGE, CORRELATION, etc. 118 integer :: nspin ! # of spin components 119 integer :: abi_ixc ! Abinit IXC id for this functional 120 logical :: has_exc ! TRUE is exc is available for the functional 121 logical :: has_vxc ! TRUE is vxc is available for the functional 122 logical :: has_fxc ! TRUE is fxc is available for the functional 123 logical :: has_kxc ! TRUE is kxc is available for the functional 124 real(dp) :: hyb_mixing ! Hybrid functional: mixing factor of Fock contribution (default=0) 125 real(dp) :: hyb_mixing_sr ! Hybrid functional: mixing factor of SR Fock contribution (default=0) 126 real(dp) :: hyb_range ! Range (for separation) for a hybrid functional (default=0) 127 #ifdef HAVE_FC_ISO_C_BINDING 128 type(C_PTR),pointer :: conf => null() ! C pointer to the functional itself 129 #endif 130 end type libxc_functional_type 131 132 !---------------------------------------------------------------------- 133 134 !Private global XC functional 135 type(libxc_functional_type),target,save :: xc_global(2) 136 137 !---------------------------------------------------------------------- 138 139 !Interfaces for C bindings 140 #ifdef HAVE_FC_ISO_C_BINDING 141 interface 142 integer(C_INT) function xc_func_init(xc_func,functional,nspin) bind(C) 143 use iso_c_binding, only : C_INT,C_PTR 144 integer(C_INT),value :: functional,nspin 145 type(C_PTR) :: xc_func 146 end function xc_func_init 147 end interface 148 ! 149 interface 150 subroutine xc_func_end(xc_func) bind(C) 151 use iso_c_binding, only : C_PTR 152 type(C_PTR) :: xc_func 153 end subroutine xc_func_end 154 end interface 155 ! 156 interface 157 integer(C_INT) function xc_functional_get_number(name) bind(C) 158 use iso_c_binding, only : C_INT,C_PTR 159 type(C_PTR),value :: name 160 end function xc_functional_get_number 161 end interface 162 ! 163 interface 164 type(C_PTR) function xc_functional_get_name(number) bind(C) 165 use iso_c_binding, only : C_INT,C_PTR 166 integer(C_INT),value :: number 167 end function xc_functional_get_name 168 end interface 169 ! 170 interface 171 integer(C_INT) function xc_family_from_id(id,family,number) bind(C) 172 use iso_c_binding, only : C_INT,C_PTR 173 integer(C_INT),value :: id 174 type(C_PTR),value :: family,number 175 end function xc_family_from_id 176 end interface 177 ! 178 interface 179 subroutine xc_hyb_cam_coef(xc_func,omega,alpha,beta) bind(C) 180 use iso_c_binding, only : C_DOUBLE,C_PTR 181 real(C_DOUBLE) :: omega,alpha,beta 182 type(C_PTR) :: xc_func 183 end subroutine xc_hyb_cam_coef 184 end interface 185 ! 186 interface 187 subroutine xc_lda(xc_func,np,rho,zk,vrho,v2rho2,v3rho3) bind(C) 188 use iso_c_binding, only : C_INT,C_PTR 189 integer(C_INT),value :: np 190 type(C_PTR),value :: rho,zk,vrho,v2rho2,v3rho3 191 type(C_PTR) :: xc_func 192 end subroutine xc_lda 193 end interface 194 ! 195 interface 196 subroutine xc_gga(xc_func,np,rho,sigma,zk,vrho,vsigma,v2rho2,v2rhosigma,v2sigma2, & 197 & v3rho3,v3rho2sigma,v3rhosigma2,v3sigma3) bind(C) 198 use iso_c_binding, only : C_INT,C_PTR 199 integer(C_INT),value :: np 200 type(C_PTR),value :: rho,sigma,zk,vrho,vsigma,v2rho2,v2rhosigma,v2sigma2, & 201 & v3rho3,v3rho2sigma,v3rhosigma2,v3sigma3 202 type(C_PTR) :: xc_func 203 end subroutine xc_gga 204 end interface 205 ! 206 interface 207 subroutine xc_mgga(xc_func,np,rho,sigma,lapl,tau,zk,vrho,vsigma,vlapl,vtau, & 208 & v2rho2,v2sigma2,v2lapl2,v2tau2,v2rhosigma,v2rholapl,v2rhotau, & 209 & v2sigmalapl,v2sigmatau,v2lapltau) bind(C) 210 use iso_c_binding, only : C_INT,C_PTR 211 integer(C_INT),value :: np 212 type(C_PTR),value :: rho,sigma,lapl,tau,zk,vrho,vsigma,vlapl,vtau, & 213 & v2rho2,v2sigma2,v2lapl2,v2tau2,v2rhosigma,v2rholapl,v2rhotau, & 214 & v2sigmalapl,v2sigmatau,v2lapltau 215 type(C_PTR) :: xc_func 216 end subroutine xc_mgga 217 end interface 218 ! 219 #if ( XC_MAJOR_VERSION < 4 ) 220 interface 221 subroutine xc_hyb_gga_xc_pbeh_set_params(xc_func, alpha) bind(C) 222 use iso_c_binding, only : C_DOUBLE,C_PTR 223 real(C_DOUBLE),value :: alpha 224 type(C_PTR) :: xc_func 225 end subroutine xc_hyb_gga_xc_pbeh_set_params 226 end interface 227 ! 228 interface 229 subroutine xc_hyb_gga_xc_hse_set_params(xc_func, alpha, omega) bind(C) 230 use iso_c_binding, only : C_DOUBLE,C_PTR 231 real(C_DOUBLE),value :: alpha, omega 232 type(C_PTR) :: xc_func 233 end subroutine xc_hyb_gga_xc_hse_set_params 234 end interface 235 ! 236 interface 237 subroutine xc_lda_c_xalpha_set_params(xc_func,alpha) bind(C) 238 use iso_c_binding, only : C_DOUBLE,C_PTR 239 real(C_DOUBLE),value :: alpha 240 type(C_PTR) :: xc_func 241 end subroutine xc_lda_c_xalpha_set_params 242 end interface 243 ! 244 interface 245 subroutine xc_mgga_x_tb09_set_params(xc_func,c) bind(C) 246 use iso_c_binding, only : C_DOUBLE,C_PTR 247 real(C_DOUBLE),value :: c 248 type(C_PTR) :: xc_func 249 end subroutine xc_mgga_x_tb09_set_params 250 end interface 251 #endif 252 ! 253 interface 254 subroutine xc_get_singleprecision_constant(xc_cst_singleprecision) bind(C) 255 use iso_c_binding, only : C_INT 256 integer(C_INT) :: xc_cst_singleprecision 257 end subroutine xc_get_singleprecision_constant 258 end interface 259 ! 260 interface 261 subroutine xc_get_family_constants(xc_cst_unknown,xc_cst_lda,xc_cst_gga,xc_cst_mgga, & 262 & xc_cst_lca,xc_cst_oep,xc_cst_hyb_gga,xc_cst_hyb_mgga) & 263 & bind(C) 264 use iso_c_binding, only : C_INT 265 integer(C_INT) :: xc_cst_unknown,xc_cst_lda,xc_cst_gga,xc_cst_mgga, & 266 & xc_cst_lca,xc_cst_oep,xc_cst_hyb_gga,xc_cst_hyb_mgga 267 end subroutine xc_get_family_constants 268 end interface 269 ! 270 interface 271 subroutine xc_get_flags_constants(xc_cst_flags_have_exc,xc_cst_flags_have_vxc, & 272 xc_cst_flags_have_fxc,xc_cst_flags_have_kxc,xc_cst_flags_have_lxc) bind(C) 273 use iso_c_binding, only : C_INT 274 integer(C_INT) :: xc_cst_flags_have_exc,xc_cst_flags_have_vxc,xc_cst_flags_have_fxc, & 275 & xc_cst_flags_have_kxc,xc_cst_flags_have_lxc 276 end subroutine xc_get_flags_constants 277 end interface 278 ! 279 interface 280 subroutine xc_get_kind_constants(xc_cst_exchange,xc_cst_correlation, & 281 & xc_cst_exchange_correlation,xc_cst_kinetic) bind(C) 282 use iso_c_binding, only : C_INT 283 integer(C_INT) :: xc_cst_exchange,xc_cst_correlation, & 284 & xc_cst_exchange_correlation,xc_cst_kinetic 285 end subroutine xc_get_kind_constants 286 end interface 287 ! 288 interface 289 type(C_PTR) function xc_func_type_malloc() bind(C) 290 use iso_c_binding, only : C_PTR 291 end function xc_func_type_malloc 292 end interface 293 ! 294 interface 295 subroutine xc_func_type_free(xc_func) bind(C) 296 use iso_c_binding, only : C_PTR 297 type(C_PTR) :: xc_func 298 end subroutine xc_func_type_free 299 end interface 300 ! 301 interface 302 type(C_PTR) function xc_get_info_name(xc_func) bind(C) 303 use iso_c_binding, only : C_PTR 304 type(C_PTR) :: xc_func 305 end function xc_get_info_name 306 end interface 307 ! 308 interface 309 type(C_PTR) function xc_get_info_refs(xc_func,iref) bind(C) 310 use iso_c_binding, only : C_INT,C_PTR 311 type(C_PTR) :: xc_func 312 integer(C_INT) :: iref 313 end function xc_get_info_refs 314 end interface 315 ! 316 interface 317 integer(C_INT) function xc_get_info_flags(xc_func) bind(C) 318 use iso_c_binding, only : C_INT,C_PTR 319 type(C_PTR) :: xc_func 320 end function xc_get_info_flags 321 end interface 322 ! 323 interface 324 integer(C_INT) function xc_get_info_kind(xc_func) bind(C) 325 use iso_c_binding, only : C_INT,C_PTR 326 type(C_PTR) :: xc_func 327 end function xc_get_info_kind 328 end interface 329 #endif 330 331 contains
libxc_functionals/libxc_functionals_check [ Functions ]
[ Top ] [ libxc_functionals ] [ Functions ]
NAME
libxc_functionals_check
FUNCTION
Check if the code has been compiled with libXC
INPUTS
[stop_if_error]=optional flag; if TRUE the code stops if libXC is not correctly used
PARENTS
CHILDREN
SOURCE
415 function libxc_functionals_check(stop_if_error) 416 417 418 !This section has been created automatically by the script Abilint (TD). 419 !Do not modify the following lines by hand. 420 #undef ABI_FUNC 421 #define ABI_FUNC 'libxc_functionals_check' 422 !End of the abilint section 423 424 implicit none 425 426 !Arguments ------------------------------------ 427 logical :: libxc_functionals_check 428 logical,intent(in),optional :: stop_if_error 429 !Local variables------------------------------- 430 character(len=100) :: msg 431 432 ! ************************************************************************* 433 434 libxc_functionals_check=.true. ; msg="" 435 436 #if defined HAVE_LIBXC 437 #if defined FC_G95 438 libxc_functionals_check=.false. 439 msg='LibXC cannot be used with G95 Fortran compiler!' 440 #endif 441 #if defined HAVE_FC_ISO_C_BINDING 442 if (.not.libxc_constants_initialized) call libxc_functionals_constants_load() 443 if (XC_SINGLE_PRECISION==1) then 444 libxc_functionals_check=.false. 445 msg='LibXC should be compiled with double precision!' 446 end if 447 #else 448 libxc_functionals_check=.false. 449 msg='LibXC cannot be used without ISO_C_BINDING support by the Fortran compiler!' 450 #endif 451 #else 452 libxc_functionals_check=.false. 453 msg='ABINIT was not compiled with LibXC support.' 454 #endif 455 456 if (present(stop_if_error)) then 457 if (stop_if_error.and.trim(msg)/="") then 458 MSG_ERROR(msg) 459 end if 460 end if 461 462 end function libxc_functionals_check
libxc_functionals/libxc_functionals_constants_load [ Functions ]
[ Top ] [ libxc_functionals ] [ Functions ]
NAME
libxc_functionals_constants_load
FUNCTION
Load libXC constants from C headers
PARENTS
m_libxc_functionals
CHILDREN
SOURCE
350 subroutine libxc_functionals_constants_load() 351 352 353 !This section has been created automatically by the script Abilint (TD). 354 !Do not modify the following lines by hand. 355 #undef ABI_FUNC 356 #define ABI_FUNC 'libxc_functionals_constants_load' 357 !End of the abilint section 358 359 implicit none 360 361 !Local variables------------------------------- 362 #if defined HAVE_LIBXC && defined HAVE_FC_ISO_C_BINDING 363 integer(C_INT) :: i1,i2,i3,i4,i5,i6,i7,i8 364 #endif 365 366 ! ************************************************************************* 367 368 #if defined HAVE_LIBXC && defined HAVE_FC_ISO_C_BINDING 369 call xc_get_singleprecision_constant(i1) 370 XC_SINGLE_PRECISION = int(i1) 371 call xc_get_family_constants(i1,i2,i3,i4,i5,i6,i7,i8) 372 XC_FAMILY_UNKNOWN = int(i1) 373 XC_FAMILY_LDA = int(i2) 374 XC_FAMILY_GGA = int(i3) 375 XC_FAMILY_MGGA = int(i4) 376 XC_FAMILY_LCA = int(i5) 377 XC_FAMILY_OEP = int(i6) 378 XC_FAMILY_HYB_GGA = int(i7) 379 XC_FAMILY_HYB_MGGA = int(i8) 380 call xc_get_flags_constants(i1,i2,i3,i4,i5) 381 XC_FLAGS_HAVE_EXC = int(i1) 382 XC_FLAGS_HAVE_VXC = int(i2) 383 XC_FLAGS_HAVE_FXC = int(i3) 384 XC_FLAGS_HAVE_KXC = int(i4) 385 XC_FLAGS_HAVE_LXC = int(i5) 386 call xc_get_kind_constants(i1,i2,i3,i4) 387 XC_EXCHANGE = int(i1) 388 XC_CORRELATION = int(i2) 389 XC_EXCHANGE_CORRELATION = int(i3) 390 XC_KINETIC = int(i4) 391 libxc_constants_initialized=.true. 392 #endif 393 394 end subroutine libxc_functionals_constants_load
libxc_functionals/libxc_functionals_end [ Functions ]
[ Top ] [ libxc_functionals ] [ Functions ]
NAME
libxc_functionals_end
FUNCTION
End usage of LibXC functional. Call LibXC end function, and deallocate module contents.
INPUTS
OUTPUT
SIDE EFFECTS
[xc_functionals(2)]=<type(libxc_functional_type)>, optional argument
XC functionals to initialize
PARENTS
calc_vhxc_me,driver,drivexc,invars2,m_kxc,m_xc_vdw,rhotoxc xchybrid_ncpp_cc
CHILDREN
SOURCE
672 subroutine libxc_functionals_end(xc_functionals) 673 674 675 !This section has been created automatically by the script Abilint (TD). 676 !Do not modify the following lines by hand. 677 #undef ABI_FUNC 678 #define ABI_FUNC 'libxc_functionals_end' 679 !End of the abilint section 680 681 implicit none 682 683 !Arguments ------------------------------------ 684 type(libxc_functional_type),intent(inout),optional,target :: xc_functionals(2) 685 !Local variables------------------------------- 686 integer :: ii 687 type(libxc_functional_type),pointer :: xc_func 688 689 ! ************************************************************************* 690 691 do ii = 1,2 692 693 ! Select XC functional 694 if (present(xc_functionals)) then 695 xc_func => xc_functionals(ii) 696 else 697 xc_func => xc_global(ii) 698 end if 699 700 if (xc_func%id == 0) cycle 701 xc_func%id=-1 702 xc_func%family=-1 703 xc_func%kind=-1 704 xc_func%nspin=1 705 xc_func%abi_ixc=huge(0) 706 xc_func%has_exc=.false. 707 xc_func%has_vxc=.false. 708 xc_func%has_fxc=.false. 709 xc_func%has_kxc=.false. 710 xc_func%hyb_mixing=zero 711 xc_func%hyb_mixing_sr=zero 712 xc_func%hyb_range=zero 713 if (associated(xc_func%conf)) then 714 #if defined HAVE_LIBXC && defined HAVE_FC_ISO_C_BINDING 715 call xc_func_end(xc_func%conf) 716 call xc_func_type_free(c_loc(xc_func%conf)) 717 #endif 718 end if 719 720 end do 721 722 end subroutine libxc_functionals_end
libxc_functionals/libxc_functionals_family_from_id [ Functions ]
[ Top ] [ libxc_functionals ] [ Functions ]
NAME
libxc_functionals_family_from_id
FUNCTION
Return family of a XC functional from its id
INPUTS
xcid= id of a LibXC functional
PARENTS
CHILDREN
SOURCE
819 function libxc_functionals_family_from_id(xcid) 820 821 822 !This section has been created automatically by the script Abilint (TD). 823 !Do not modify the following lines by hand. 824 #undef ABI_FUNC 825 #define ABI_FUNC 'libxc_functionals_family_from_id' 826 !End of the abilint section 827 828 implicit none 829 830 !Arguments ------------------------------------ 831 integer :: libxc_functionals_family_from_id 832 integer,intent(in) :: xcid 833 !Local variables------------------------------- 834 #if defined HAVE_LIBXC && defined HAVE_FC_ISO_C_BINDING 835 integer(C_INT) :: xcid_c 836 #endif 837 838 ! ************************************************************************* 839 840 #if defined HAVE_LIBXC && defined HAVE_FC_ISO_C_BINDING 841 xcid_c=int(xcid,kind=C_INT) 842 libxc_functionals_family_from_id=int(xc_family_from_id(xcid_c,C_NULL_PTR,C_NULL_PTR)) 843 #else 844 libxc_functionals_family_from_id=-1 845 if (.false.) write(std_out,*) xcid 846 #endif 847 848 end function libxc_functionals_family_from_id
libxc_functionals/libxc_functionals_fullname [ Functions ]
[ Top ] [ libxc_functionals ] [ Functions ]
NAME
libxc_functionals_fullname
FUNCTION
Return full name of the XC functional
INPUTS
[xc_functionals(2)]=<type(libxc_functional_type)>, optional argument
XC functionals to initialize
OUTPUT
PARENTS
CHILDREN
SOURCE
746 function libxc_functionals_fullname(xc_functionals) 747 748 749 !This section has been created automatically by the script Abilint (TD). 750 !Do not modify the following lines by hand. 751 #undef ABI_FUNC 752 #define ABI_FUNC 'libxc_functionals_fullname' 753 !End of the abilint section 754 755 implicit none 756 757 !Arguments ------------------------------------ 758 character(len=100) :: libxc_functionals_fullname 759 type(libxc_functional_type),intent(in),optional,target :: xc_functionals(2) 760 !Local variables------------------------------- 761 type(libxc_functional_type),pointer :: xc_funcs(:) 762 #if defined HAVE_LIBXC && defined HAVE_FC_ISO_C_BINDING 763 character(len=100) :: xcname 764 character(kind=C_CHAR,len=1),pointer :: strg_c 765 #endif 766 767 ! ************************************************************************* 768 769 libxc_functionals_fullname='No XC functional' 770 771 if (present(xc_functionals)) then 772 xc_funcs => xc_functionals 773 else 774 xc_funcs => xc_global 775 end if 776 777 #if defined HAVE_LIBXC && defined HAVE_FC_ISO_C_BINDING 778 if (xc_funcs(1)%id == 0) then 779 if (xc_funcs(2)%id /= 0) then 780 call c_f_pointer(xc_functional_get_name(xc_funcs(2)%id),strg_c) 781 call xc_char_to_f(strg_c,libxc_functionals_fullname) 782 end if 783 else if (xc_funcs(2)%id == 0) then 784 if (xc_funcs(1)%id /= 0) then 785 call c_f_pointer(xc_functional_get_name(xc_funcs(1)%id),strg_c) 786 call xc_char_to_f(strg_c,libxc_functionals_fullname) 787 end if 788 else 789 call c_f_pointer(xc_functional_get_name(xc_funcs(1)%id),strg_c) 790 call xc_char_to_f(strg_c,libxc_functionals_fullname) 791 call c_f_pointer(xc_functional_get_name(xc_funcs(2)%id),strg_c) 792 call xc_char_to_f(strg_c,xcname) 793 libxc_functionals_fullname=trim(libxc_functionals_fullname)//'+'//trim(xcname) 794 end if 795 libxc_functionals_fullname=trim(libxc_functionals_fullname) 796 #endif 797 798 end function libxc_functionals_fullname
libxc_functionals/libxc_functionals_get_hybridparams [ Functions ]
[ Top ] [ libxc_functionals ] [ Functions ]
NAME
libxc_functionals_get_hybridparams
FUNCTION
Returns the parameters of an hybrid functional (mixing coefficient(s) and range separation)
INPUTS
[xc_functionals(2)]=<type(libxc_functional_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)
PARENTS
invars2,rhotoxc
CHILDREN
SOURCE
1561 subroutine libxc_functionals_get_hybridparams(hyb_mixing,hyb_mixing_sr,hyb_range,xc_functionals) 1562 1563 1564 !This section has been created automatically by the script Abilint (TD). 1565 !Do not modify the following lines by hand. 1566 #undef ABI_FUNC 1567 #define ABI_FUNC 'libxc_functionals_get_hybridparams' 1568 !End of the abilint section 1569 1570 implicit none 1571 1572 !Arguments ------------------------------------ 1573 real(dp),intent(out),optional :: hyb_mixing,hyb_mixing_sr,hyb_range 1574 type(libxc_functional_type),intent(in),optional,target :: xc_functionals(2) 1575 !Local variables ------------------------------- 1576 integer :: ii 1577 character(len=500) :: msg 1578 type(libxc_functional_type),pointer :: xc_func 1579 1580 ! ************************************************************************* 1581 1582 if (present(hyb_mixing )) hyb_mixing =zero 1583 if (present(hyb_mixing_sr)) hyb_mixing_sr=zero 1584 if (present(hyb_range )) hyb_range =zero 1585 1586 do ii = 1, 2 1587 1588 ! Select XC functional 1589 if (present(xc_functionals)) then 1590 xc_func => xc_functionals(ii) 1591 else 1592 xc_func => xc_global(ii) 1593 end if 1594 1595 ! Mixing coefficient for the Fock contribution 1596 if (present(hyb_mixing)) then 1597 if (abs(xc_func%hyb_mixing) > tol8) then 1598 if (abs(hyb_mixing) <= tol8) then 1599 hyb_mixing=xc_func%hyb_mixing 1600 else 1601 msg='Invalid XC functional: contains 2 hybrid exchange functionals!' 1602 MSG_ERROR(msg) 1603 end if 1604 end if 1605 end if 1606 1607 ! Mixing coefficient for the short-range Fock contribution 1608 if (present(hyb_mixing_sr)) then 1609 if (abs(xc_func%hyb_mixing_sr) > tol8) then 1610 if (abs(hyb_mixing_sr) <= tol8) then 1611 hyb_mixing_sr=xc_func%hyb_mixing_sr 1612 else 1613 msg='Invalid XC functional: contains 2 hybrid exchange functionals!' 1614 MSG_ERROR(msg) 1615 end if 1616 end if 1617 end if 1618 1619 ! Range separation 1620 if (present(hyb_range)) then 1621 if (abs(xc_func%hyb_range) > tol8) then 1622 if (abs(hyb_range) <= tol8) then 1623 hyb_range=xc_func%hyb_range 1624 else 1625 msg='Invalid XC functional: contains 2 hybrid exchange functionals!' 1626 MSG_ERROR(msg) 1627 end if 1628 end if 1629 end if 1630 1631 end do 1632 1633 end subroutine libxc_functionals_get_hybridparams
libxc_functionals/libxc_functionals_getid [ Functions ]
[ Top ] [ libxc_functionals ] [ Functions ]
NAME
libxc_functionals_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
PARENTS
CHILDREN
SOURCE
870 function libxc_functionals_getid(xcname) 871 872 873 !This section has been created automatically by the script Abilint (TD). 874 !Do not modify the following lines by hand. 875 #undef ABI_FUNC 876 #define ABI_FUNC 'libxc_functionals_getid' 877 !End of the abilint section 878 879 implicit none 880 881 !Arguments ------------------------------------ 882 integer :: libxc_functionals_getid 883 character(len=*),intent(in) :: xcname 884 !Local variables------------------------------- 885 #if defined HAVE_LIBXC && defined HAVE_FC_ISO_C_BINDING 886 character(len=256) :: str 887 character(kind=C_CHAR,len=1),target :: name_c(len_trim(xcname)+1) 888 character(kind=C_CHAR,len=1),target :: name_c_xc(len_trim(xcname)-2) 889 type(C_PTR) :: name_c_ptr 890 #endif 891 892 ! ************************************************************************* 893 894 #if defined HAVE_LIBXC && defined HAVE_FC_ISO_C_BINDING 895 str=trim(xcname) 896 if (xcname(1:3)=="XC_".or.xcname(1:3)=="xc_") then 897 str=xcname(4:);name_c_xc=xc_char_to_c(str) 898 name_c_ptr=c_loc(name_c_xc) 899 else 900 name_c=xc_char_to_c(str) 901 name_c_ptr=c_loc(name_c) 902 end if 903 libxc_functionals_getid=int(xc_functional_get_number(name_c_ptr)) 904 #else 905 libxc_functionals_getid=-1 906 if (.false.) write(std_out,*) xcname 907 #endif 908 909 end function libxc_functionals_getid
libxc_functionals/libxc_functionals_getvxc [ Functions ]
[ Top ] [ libxc_functionals ] [ Functions ]
NAME
libxc_functionals_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 xc_tb09_c=input value for the TB09 C parameter; if set to 99, C is computed from rho and grho2
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(libxc_functional_type)>, optional argument
XC functionals to initialize
PARENTS
drivexc,m_pawxc,m_xc_vdw
CHILDREN
SOURCE
1256 subroutine libxc_functionals_getvxc(ndvxc,nd2vxc,npts,nspden,order,rho,exc,vxc,& 1257 & grho2,vxcgr,lrho,vxclrho,tau,vxctau,dvxc,d2vxc,xc_tb09_c,xc_functionals) ! Optional arguments 1258 1259 1260 !This section has been created automatically by the script Abilint (TD). 1261 !Do not modify the following lines by hand. 1262 #undef ABI_FUNC 1263 #define ABI_FUNC 'libxc_functionals_getvxc' 1264 !End of the abilint section 1265 1266 implicit none 1267 1268 !Arguments ------------------------------------ 1269 integer, intent(in) :: ndvxc,nd2vxc,npts,nspden,order 1270 real(dp),intent(in) :: rho(npts,nspden) 1271 real(dp),intent(out) :: vxc(npts,nspden),exc(npts) 1272 real(dp),intent(in),optional :: grho2(npts,2*min(nspden,2)-1) 1273 real(dp),intent(out),optional :: vxcgr(npts,3) 1274 real(dp),intent(in),optional :: lrho(npts,nspden) 1275 real(dp),intent(out),optional :: vxclrho(npts,nspden) 1276 real(dp),intent(in),optional :: tau(npts,nspden) 1277 real(dp),intent(out),optional :: vxctau(npts,nspden) 1278 real(dp),intent(out),optional :: dvxc(npts,ndvxc) 1279 real(dp),intent(out),optional :: d2vxc(npts,nd2vxc) 1280 real(dp),intent(in),optional :: xc_tb09_c 1281 type(libxc_functional_type),intent(inout),optional,target :: xc_functionals(2) 1282 !Local variables ------------------------------- 1283 !scalars 1284 integer :: ii,ipts 1285 logical :: is_gga,is_mgga 1286 real(dp) :: xc_tb09_c_ 1287 #if defined HAVE_LIBXC && defined HAVE_FC_ISO_C_BINDING 1288 type(C_PTR) :: rho_c,sigma_c,lrho_c,tau_c 1289 #endif 1290 !arrays 1291 real(dp),target :: rhotmp(nspden),sigma(3),exctmp,vxctmp(nspden),vsigma(3) 1292 real(dp),target :: v2rho2(3),v2rhosigma(6),v2sigma2(6),v3rho3(4) 1293 real(dp),target :: lrhotmp(nspden),tautmp(nspden),vlrho(nspden),vtau(nspden) 1294 type(libxc_functional_type),pointer :: xc_funcs(:) 1295 #if defined HAVE_LIBXC && defined HAVE_FC_ISO_C_BINDING 1296 type(C_PTR) :: exc_c(2),vxc_c(2),vsigma_c(2) 1297 type(C_PTR) :: v2rho2_c(2),v2rhosigma_c(2),v2sigma2_c(2) 1298 type(C_PTR) :: v3rho3_c(2),vlrho_c(2),vtau_c(2) 1299 #endif 1300 1301 ! ************************************************************************* 1302 1303 if (.not.libxc_constants_initialized) call libxc_functionals_constants_load() 1304 1305 !Select XC functional(s) 1306 if (present(xc_functionals)) then 1307 xc_funcs => xc_functionals 1308 else 1309 xc_funcs => xc_global 1310 end if 1311 1312 is_gga =libxc_functionals_isgga (xc_funcs) 1313 is_mgga=libxc_functionals_ismgga(xc_funcs) 1314 1315 !Inititalize all output arrays to zero 1316 exc=zero ; vxc=zero 1317 if (present(dvxc)) dvxc=zero 1318 if (present(d2vxc)) d2vxc=zero 1319 if (is_gga.or.is_mgga.and.present(vxcgr)) vxcgr=zero 1320 if (is_mgga.and.present(vxclrho)) vxclrho=zero 1321 if (is_mgga.and.present(vxctau)) vxctau=zero 1322 1323 !Determine which XC outputs can be computed 1324 #if defined HAVE_LIBXC && defined HAVE_FC_ISO_C_BINDING 1325 do ii = 1,2 1326 if (xc_funcs(ii)%has_exc) then 1327 exc_c(ii)=c_loc(exctmp) 1328 else 1329 exc_c(ii)=C_NULL_PTR 1330 end if 1331 if (xc_funcs(ii)%has_vxc) then 1332 vxc_c(ii)=c_loc(vxctmp) 1333 vsigma_c(ii)=c_loc(vsigma) 1334 vlrho_c(ii)=c_loc(vlrho) 1335 vtau_c(ii)=c_loc(vtau) 1336 else 1337 vxc_c(ii)=C_NULL_PTR 1338 vsigma_c(ii)=c_NULL_PTR 1339 vlrho_c(ii)=C_NULL_PTR 1340 vtau_c(ii)=C_NULL_PTR 1341 end if 1342 if ((xc_funcs(ii)%has_fxc).and.(order**2>1)) then 1343 v2rho2_c(ii)=c_loc(v2rho2) 1344 v2sigma2_c(ii)=c_loc(v2sigma2) 1345 v2rhosigma_c(ii)=c_loc(v2rhosigma) 1346 else 1347 v2rho2_c(ii)=C_NULL_PTR 1348 v2sigma2_c(ii)=C_NULL_PTR 1349 v2rhosigma_c(ii)=C_NULL_PTR 1350 end if 1351 if ((xc_funcs(ii)%has_kxc).and.(order**2>4)) then 1352 v3rho3_c(ii)=c_loc(v3rho3) 1353 else 1354 v3rho3_c(ii)=C_NULL_PTR 1355 end if 1356 end do 1357 #endif 1358 1359 !Initialize temporary arrays 1360 #if defined HAVE_LIBXC && defined HAVE_FC_ISO_C_BINDING 1361 rhotmp=zero ; rho_c=c_loc(rhotmp) 1362 if (is_gga.or.is_mgga) then 1363 sigma=zero ; sigma_c=c_loc(sigma) 1364 end if 1365 if (is_mgga) then 1366 lrhotmp=zero ; lrho_c=c_loc(lrhotmp) 1367 tautmp=zero ; tau_c=c_loc(tautmp) 1368 end if 1369 #endif 1370 1371 !Some mGGA functionals require a special treatment 1372 if (is_mgga) then 1373 !TB09 functional requires the c parameter to be set 1374 xc_tb09_c_=99._dp;if (present(xc_tb09_c)) xc_tb09_c_=xc_tb09_c 1375 call libxc_functionals_set_tb09(npts,nspden,rho,grho2,xc_tb09_c_,xc_funcs) 1376 end if 1377 1378 !Loop over points 1379 do ipts=1,npts 1380 1381 ! Convert the quantities provided by ABINIT to the ones needed by libxc 1382 if (nspden == 1) then 1383 ! ABINIT passes rho_up in the spin-unpolarized case, while the libxc 1384 ! expects the total density 1385 rhotmp(1:nspden) = two*rho(ipts,1:nspden) 1386 else 1387 rhotmp(1:nspden) = rho(ipts,1:nspden) 1388 end if 1389 if (is_gga.or.is_mgga) then 1390 if (nspden==1) then 1391 ! ABINIT passes |grho_up|^2 while Libxc needs |grho_tot|^2 1392 sigma(1) = four*grho2(ipts,1) 1393 else 1394 ! ABINIT passes |grho_up|^2, |grho_dn|^2, and |grho_tot|^2 1395 ! while Libxc needs |grho_up|^2, grho_up.grho_dn, and |grho_dn|^2 1396 sigma(1) = grho2(ipts,1) 1397 sigma(2) = (grho2(ipts,3) - grho2(ipts,1) - grho2(ipts,2))/two 1398 sigma(3) = grho2(ipts,2) 1399 end if 1400 end if 1401 if (is_mgga) then 1402 if (nspden==1) then 1403 lrhotmp(1:nspden) = two*lrho(ipts,1:nspden) 1404 tautmp(1:nspden) = two*tau(ipts,1:nspden) 1405 else 1406 lrhotmp(1:nspden) = lrho(ipts,1:nspden) 1407 tautmp(1:nspden) = tau(ipts,1:nspden) 1408 end if 1409 end if 1410 1411 ! Loop over functionals 1412 do ii = 1,2 1413 if (xc_funcs(ii)%id==0) cycle 1414 1415 ! Get the potential (and possibly the energy) 1416 #if defined HAVE_LIBXC && defined HAVE_FC_ISO_C_BINDING 1417 exctmp=zero ; vxctmp=zero 1418 ! ===== LDA ===== 1419 if (xc_funcs(ii)%family==XC_FAMILY_LDA) then 1420 exctmp=zero ; vxctmp=zero ; v2rho2=zero ; v3rho3=zero 1421 call xc_lda(xc_funcs(ii)%conf,1,rho_c, & 1422 & exc_c(ii),vxc_c(ii),v2rho2_c(ii),v3rho3_c(ii)) 1423 ! ===== GGA ===== 1424 else if (xc_funcs(ii)%family==XC_FAMILY_GGA.or. & 1425 & xc_funcs(ii)%family==XC_FAMILY_HYB_GGA) then 1426 exctmp=zero ; vxctmp=zero ; vsigma=zero 1427 v2rho2=zero ; v2sigma2=zero ; v2rhosigma=zero 1428 call xc_gga(xc_funcs(ii)%conf,1,rho_c,sigma_c, & 1429 & exc_c(ii),vxc_c(ii),vsigma_c(ii), & 1430 & v2rho2_c(ii),v2rhosigma_c(ii),v2sigma2_c(ii), & 1431 & C_NULL_PTR,C_NULL_PTR,C_NULL_PTR,C_NULL_PTR) 1432 ! ===== mGGA ===== 1433 else if (xc_funcs(ii)%family==XC_FAMILY_MGGA) then 1434 exctmp=zero ; vxctmp=zero ; vsigma=zero ; vlrho=zero ; vtau=zero 1435 call xc_mgga(xc_funcs(ii)%conf,1,rho_c,sigma_c,lrho_c,tau_c, & 1436 & exc_c(ii),vxc_c(ii),vsigma_c(ii),vlrho_c(ii),vtau_c(ii), & 1437 & C_NULL_PTR,C_NULL_PTR,C_NULL_PTR,C_NULL_PTR,C_NULL_PTR, & 1438 & C_NULL_PTR,C_NULL_PTR,C_NULL_PTR,C_NULL_PTR,C_NULL_PTR) 1439 end if 1440 #endif 1441 1442 exc(ipts) = exc(ipts) + exctmp 1443 vxc(ipts,1:nspden) = vxc(ipts,1:nspden) + vxctmp(1:nspden) 1444 1445 ! Deal with fxc and kxc 1446 if (order**2>1) then 1447 ! ----- LDA ----- 1448 if (xc_funcs(ii)%family==XC_FAMILY_LDA) then 1449 if (nspden==1) then 1450 if(order>=2) then 1451 dvxc(ipts,1)=dvxc(ipts,1)+v2rho2(1) 1452 if(order==3) then 1453 d2vxc(ipts,1)=d2vxc(ipts,1)+v3rho3(1) 1454 endif 1455 else 1456 dvxc(ipts,1)=dvxc(ipts,1)+v2rho2(1) 1457 dvxc(ipts,2)=dvxc(ipts,2)+v2rho2(1) 1458 endif 1459 else 1460 dvxc(ipts,1)=dvxc(ipts,1)+v2rho2(1) 1461 dvxc(ipts,2)=dvxc(ipts,2)+v2rho2(2) 1462 dvxc(ipts,3)=dvxc(ipts,3)+v2rho2(3) 1463 if(order==3) then 1464 d2vxc(ipts,1)=d2vxc(ipts,1)+v3rho3(1) 1465 d2vxc(ipts,2)=d2vxc(ipts,2)+v3rho3(2) 1466 d2vxc(ipts,3)=d2vxc(ipts,3)+v3rho3(3) 1467 d2vxc(ipts,4)=d2vxc(ipts,4)+v3rho3(4) 1468 endif 1469 endif 1470 ! ----- GGA ----- 1471 else if (xc_funcs(ii)%family==XC_FAMILY_GGA.or. & 1472 & xc_funcs(ii)%family==XC_FAMILY_HYB_GGA) then 1473 if (xc_funcs(ii)%kind==XC_EXCHANGE) then 1474 if (nspden==1) then 1475 dvxc(ipts,1)=v2rho2(1)*two 1476 dvxc(ipts,2)=dvxc(ipts,1) 1477 dvxc(ipts,3)=two*two*vsigma(1) 1478 dvxc(ipts,4)=dvxc(ipts,3) 1479 dvxc(ipts,5)=four*two*v2rhosigma(1) 1480 dvxc(ipts,6)=dvxc(ipts,5) 1481 dvxc(ipts,7)=two*four*four*v2sigma2(1) 1482 dvxc(ipts,8)=dvxc(ipts,7) 1483 else 1484 dvxc(ipts,1)=v2rho2(1) 1485 dvxc(ipts,2)=v2rho2(3) 1486 dvxc(ipts,3)=two*vsigma(1) 1487 dvxc(ipts,4)=two*vsigma(3) 1488 dvxc(ipts,5)=two*v2rhosigma(1) 1489 dvxc(ipts,6)=two*v2rhosigma(6) 1490 dvxc(ipts,7)=four*v2sigma2(1) 1491 dvxc(ipts,8)=four*v2sigma2(6) 1492 end if 1493 else if (xc_funcs(ii)%kind==XC_CORRELATION) then 1494 if (nspden==1) then 1495 dvxc(ipts,9)=v2rho2(1) 1496 dvxc(ipts,10)=dvxc(ipts,9) 1497 dvxc(ipts,11)=dvxc(ipts,9) 1498 dvxc(ipts,12)=two*vsigma(1) 1499 dvxc(ipts,13)=two*v2rhosigma(1) 1500 dvxc(ipts,14)=dvxc(ipts,13) 1501 dvxc(ipts,15)=four*v2sigma2(1) 1502 else 1503 dvxc(ipts,9)=v2rho2(1) 1504 dvxc(ipts,10)=v2rho2(2) 1505 dvxc(ipts,11)=v2rho2(3) 1506 dvxc(ipts,12)=two*vsigma(1) 1507 dvxc(ipts,13)=two*v2rhosigma(1) 1508 dvxc(ipts,14)=two*v2rhosigma(6) 1509 dvxc(ipts,15)=four*v2sigma2(1) 1510 end if 1511 end if 1512 end if 1513 end if 1514 1515 ! Convert the quantities returned by Libxc to the ones needed by ABINIT 1516 if (is_gga.or.is_mgga) then 1517 if (nspden==1) then 1518 vxcgr(ipts,3) = vxcgr(ipts,3) + vsigma(1)*two 1519 else 1520 vxcgr(ipts,1) = vxcgr(ipts,1) + two*vsigma(1) - vsigma(2) 1521 vxcgr(ipts,2) = vxcgr(ipts,2) + two*vsigma(3) - vsigma(2) 1522 vxcgr(ipts,3) = vxcgr(ipts,3) + vsigma(2) 1523 end if 1524 end if 1525 if (is_mgga) then 1526 vxclrho(ipts,1:nspden) = vxclrho(ipts,1:nspden) + vlrho(1:nspden) 1527 vxctau(ipts,1:nspden) = vxctau(ipts,1:nspden) + vtau(1:nspden) 1528 end if 1529 1530 end do ! ii 1531 end do ! ipts 1532 1533 end subroutine libxc_functionals_getvxc
libxc_functionals/libxc_functionals_gga_from_hybrid [ Functions ]
[ Top ] [ libxc_functionals ] [ Functions ]
NAME
libxc_functionals_gga_from_hybrid
FUNCTION
Returns a logical flag: TRUE if one can deduce, from the id of a hybrid functional, 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 xc_global datastructure.
INPUTS
[hybrid_id]=<type(libxc_functional_type)>, optional : id of an input hybrid functional
[xc_functionals(2)]=<type(libxc_functional_type)>, optional : XC functionals from which
the id(s) can be used
OUTPUT
[gga_id(2)]=array that contains the GGA libXC id(s) libxc_functionals_gga_from_hybrid=.true. if the GGA has been found from the input id
SOURCE
1792 function libxc_functionals_gga_from_hybrid(gga_id,hybrid_id,xc_functionals) 1793 1794 1795 !This section has been created automatically by the script Abilint (TD). 1796 !Do not modify the following lines by hand. 1797 #undef ABI_FUNC 1798 #define ABI_FUNC 'libxc_functionals_gga_from_hybrid' 1799 !End of the abilint section 1800 1801 implicit none 1802 1803 !Arguments ------------------------------------ 1804 !scalars 1805 integer,intent(in),optional :: hybrid_id 1806 logical :: libxc_functionals_gga_from_hybrid 1807 !arrays 1808 integer,intent(out),optional :: gga_id(2) 1809 type(libxc_functional_type),intent(inout),optional,target :: xc_functionals(2) 1810 !Local variables ------------------------------- 1811 !scalars 1812 integer :: family,ii 1813 character(len=100) :: c_name,x_name,msg 1814 #if defined HAVE_LIBXC && defined HAVE_FC_ISO_C_BINDING 1815 character(len=100) :: xc_name 1816 character(kind=C_CHAR,len=1),pointer :: strg_c 1817 #endif 1818 !arrays 1819 integer :: trial_id(2) 1820 1821 ! ************************************************************************* 1822 1823 libxc_functionals_gga_from_hybrid=.false. 1824 1825 if (present(hybrid_id)) then 1826 trial_id(1)=hybrid_id 1827 trial_id(2)=0 1828 else if (present(xc_functionals)) then 1829 trial_id(1)=xc_functionals(1)%id 1830 trial_id(2)=xc_functionals(2)%id 1831 else 1832 trial_id(1)=xc_global(1)%id 1833 trial_id(2)=xc_global(2)%id 1834 end if 1835 1836 c_name="unknown" ; x_name="unknown" 1837 1838 !Specific treatment of the B3LYP functional, whose GGA counterpart does not exist in LibXC 1839 if(trial_id(1)==402 .or. trial_id(2)==402)then 1840 libxc_functionals_gga_from_hybrid=.true. 1841 if (present(gga_id)) then 1842 gga_id(1)=0 1843 gga_id(2)=-1402 ! This corresponds to a native ABINIT functional, 1844 ! actually a composite from different LibXC functionals! 1845 write(std_out,*)' libxc_functionals_gga_from_hybrid, return with gga_id=',gga_id 1846 endif 1847 return 1848 endif 1849 1850 do ii = 1, 2 1851 1852 if (trial_id(ii)==0) cycle 1853 family=libxc_functionals_family_from_id(trial_id(ii)) 1854 if (family/=XC_FAMILY_HYB_GGA.and.family/=XC_FAMILY_HYB_MGGA) cycle 1855 1856 if (libxc_functionals_gga_from_hybrid) then 1857 msg='Invalid XC functional: contains 2 hybrid functionals!' 1858 MSG_ERROR(msg) 1859 end if 1860 1861 #if defined HAVE_LIBXC && defined HAVE_FC_ISO_C_BINDING 1862 1863 call c_f_pointer(xc_functional_get_name(trial_id(ii)),strg_c) 1864 call xc_char_to_f(strg_c,xc_name) 1865 1866 ! AVAILABLE FUNCTIONALS 1867 1868 ! ===== PBE0 ===== 1869 if (xc_name=="hyb_gga_xc_pbeh" .or. & 1870 & xc_name=="hyb_gga_xc_pbe0_13") then 1871 c_name="GGA_C_PBE" 1872 x_name="GGA_X_PBE" 1873 libxc_functionals_gga_from_hybrid=.true. 1874 1875 ! ===== HSE ===== 1876 else if (xc_name=="hyb_gga_xc_hse03" .or. & 1877 & xc_name=="hyb_gga_xc_hse06" ) then 1878 c_name="GGA_C_PBE" 1879 x_name="GGA_X_PBE" 1880 libxc_functionals_gga_from_hybrid=.true. 1881 end if 1882 1883 1884 #endif 1885 1886 enddo ! ii 1887 1888 if (present(gga_id)) then 1889 if (libxc_functionals_gga_from_hybrid) then 1890 gga_id(1)=libxc_functionals_getid(c_name) 1891 gga_id(2)=libxc_functionals_getid(x_name) 1892 else 1893 gga_id(:)=-1 1894 end if 1895 end if 1896 1897 !Note that in the case of B3LYP functional, the return happened immediately after the setup of B3LYP parameters. 1898 1899 end function libxc_functionals_gga_from_hybrid
libxc_functionals/libxc_functionals_has_kxc [ Functions ]
[ Top ] [ libxc_functionals ] [ Functions ]
NAME
libxc_functionals_has_kxc
FUNCTION
Test function to identify whether the presently used functional provides Kxc or not (fxc in the libXC convention)
INPUTS
[xc_functionals(2)]=<type(libxc_functional_type)>, optional argument
XC functionals to initialize
PARENTS
CHILDREN
SOURCE
1134 function libxc_functionals_has_kxc(xc_functionals) 1135 1136 1137 !This section has been created automatically by the script Abilint (TD). 1138 !Do not modify the following lines by hand. 1139 #undef ABI_FUNC 1140 #define ABI_FUNC 'libxc_functionals_has_kxc' 1141 !End of the abilint section 1142 1143 implicit none 1144 1145 !Arguments ------------------------------------ 1146 logical :: libxc_functionals_has_kxc 1147 type(libxc_functional_type),intent(in),optional,target :: xc_functionals(2) 1148 !Local variables------------------------------- 1149 integer :: ii 1150 1151 ! ************************************************************************* 1152 1153 libxc_functionals_has_kxc=.true. 1154 1155 do ii=1,2 1156 if (present(xc_functionals)) then 1157 if (.not.xc_functionals(ii)%has_fxc) libxc_functionals_has_kxc=.false. 1158 else 1159 if (.not.xc_global(ii)%has_fxc) libxc_functionals_has_kxc=.false. 1160 end if 1161 end do 1162 1163 end function libxc_functionals_has_kxc
libxc_functionals/libxc_functionals_init [ Functions ]
[ Top ] [ libxc_functionals ] [ Functions ]
NAME
libxc_functionals_init
FUNCTION
Initialize the desired XC functional, from LibXC. * Call the LibXC initializer * Fill preliminary fields in module structures.
INPUTS
ixc=XC code for Abinit nspden=number of spin-density components
OUTPUT
SIDE EFFECTS
[xc_functionals(2)]=<type(libxc_functional_type)>, optional argument
XC functionals to initialize
PARENTS
calc_vhxc_me,driver,drivexc,invars2,m_kxc,m_xc_vdw,rhotoxc xchybrid_ncpp_cc
CHILDREN
SOURCE
494 subroutine libxc_functionals_init(ixc,nspden,xc_functionals) 495 496 497 !This section has been created automatically by the script Abilint (TD). 498 !Do not modify the following lines by hand. 499 #undef ABI_FUNC 500 #define ABI_FUNC 'libxc_functionals_init' 501 !End of the abilint section 502 503 implicit none 504 505 !Arguments ------------------------------------ 506 integer, intent(in) :: nspden 507 integer, intent(in) :: ixc 508 type(libxc_functional_type),intent(inout),optional,target :: xc_functionals(2) 509 !Local variables------------------------------- 510 integer :: ii,nspden_eff 511 character(len=500) :: msg 512 type(libxc_functional_type),pointer :: xc_func 513 #if defined HAVE_LIBXC && defined HAVE_FC_ISO_C_BINDING 514 integer :: flags 515 integer(C_INT) :: func_id_c,iref_c,nspin_c,success_c 516 real(C_DOUBLE) :: alpha_c,beta_c,omega_c 517 character(kind=C_CHAR,len=1),pointer :: strg_c 518 type(C_PTR) :: func_ptr_c 519 #endif 520 521 ! ************************************************************************* 522 523 !Check libXC 524 if (.not.libxc_functionals_check(stop_if_error=.true.)) return 525 if (.not.libxc_constants_initialized) call libxc_functionals_constants_load() 526 527 nspden_eff=min(nspden,2) 528 529 !Select XC functional(s) identifiers 530 if (present(xc_functionals)) then 531 xc_functionals(1)%id = -ixc/1000 532 xc_functionals(2)%id = -ixc + (ixc/1000)*1000 533 else 534 xc_global(1)%id = -ixc/1000 535 xc_global(2)%id = -ixc + (ixc/1000)*1000 536 end if 537 538 do ii = 1,2 539 540 ! Select XC functional 541 if (present(xc_functionals)) then 542 xc_func => xc_functionals(ii) 543 else 544 xc_func => xc_global(ii) 545 end if 546 547 xc_func%abi_ixc=ixc !Save abinit value for reference 548 549 xc_func%family=XC_FAMILY_UNKNOWN 550 xc_func%kind=-1 551 xc_func%nspin=nspden_eff 552 xc_func%has_exc=.false. 553 xc_func%has_vxc=.false. 554 xc_func%has_fxc=.false. 555 xc_func%has_kxc=.false. 556 xc_func%hyb_mixing=zero 557 xc_func%hyb_mixing_sr=zero 558 xc_func%hyb_range=zero 559 560 if (xc_func%id==0) cycle 561 562 ! Get XC functional family 563 xc_func%family=libxc_functionals_family_from_id(xc_func%id) 564 if (xc_func%family/=XC_FAMILY_LDA.and.xc_func%family/=XC_FAMILY_GGA.and. & 565 & xc_func%family/=XC_FAMILY_HYB_GGA.and.xc_func%family/=XC_FAMILY_MGGA) then 566 write(msg, '(a,i8,2a,i8,6a)' )& 567 & 'Invalid IXC = ',ixc,ch10,& 568 & 'The LibXC functional family ',xc_func%family,& 569 & ' is currently unsupported by ABINIT',ch10,& 570 & '(-1 means the family is unknown to the LibXC itself)',ch10,& 571 & 'Please consult the LibXC documentation',ch10 572 MSG_ERROR(msg) 573 end if 574 575 #if defined HAVE_LIBXC && defined HAVE_FC_ISO_C_BINDING 576 577 ! Allocate functional 578 func_ptr_c=xc_func_type_malloc() 579 call c_f_pointer(func_ptr_c,xc_func%conf) 580 581 ! Initialize functional 582 func_id_c=int(xc_func%id,kind=C_INT) 583 nspin_c=int(nspden_eff,kind=C_INT) 584 success_c=xc_func_init(xc_func%conf,func_id_c,nspin_c) 585 if (success_c/=0) then 586 msg='Error in libXC functional initialization!' 587 MSG_ERROR(msg) 588 end if 589 590 ! Special treatment for LDA_C_XALPHA functional 591 if (xc_func%id==libxc_functionals_getid('XC_LDA_C_XALPHA')) then 592 alpha_c=real(zero,kind=C_DOUBLE) 593 #if ( XC_MAJOR_VERSION < 4 ) 594 call xc_lda_c_xalpha_set_params(xc_func%conf,alpha_c); 595 #else 596 msg='seems set_params has disappeared for xalpha in libxc 4. defaults are being used' 597 MSG_WARNING(msg) 598 !call xc_hyb_gga_xc_pbeh_init(xc_func%conf) 599 #endif 600 601 end if 602 603 ! Get functional kind 604 xc_func%kind=int(xc_get_info_kind(xc_func%conf)) 605 606 ! Get functional flags 607 flags=int(xc_get_info_flags(xc_func%conf)) 608 xc_func%has_exc=(iand(flags,XC_FLAGS_HAVE_EXC)>0) 609 xc_func%has_vxc=(iand(flags,XC_FLAGS_HAVE_VXC)>0) 610 xc_func%has_fxc=(iand(flags,XC_FLAGS_HAVE_FXC)>0) 611 xc_func%has_kxc=(iand(flags,XC_FLAGS_HAVE_KXC)>0) 612 613 ! Retrieve parameters for hybrid functionals 614 if (xc_func%family==XC_FAMILY_HYB_GGA.or.xc_func%family==XC_FAMILY_MGGA) then 615 call xc_hyb_cam_coef(xc_func%conf,omega_c,alpha_c,beta_c) 616 xc_func%hyb_mixing=real(alpha_c,kind=dp) 617 xc_func%hyb_mixing_sr=real(beta_c,kind=dp) 618 xc_func%hyb_range=real(omega_c,kind=dp) 619 endif 620 621 ! Dump functional information 622 call c_f_pointer(xc_get_info_name(xc_func%conf),strg_c) 623 call xc_char_to_f(strg_c,msg);msg=' '//trim(msg) 624 call wrtout(std_out,msg,'COLL') 625 iref_c=0 626 do while (iref_c>=0) 627 call c_f_pointer(xc_get_info_refs(xc_func%conf,iref_c),strg_c) 628 if (associated(strg_c)) then 629 call xc_char_to_f(strg_c,msg);msg=' '//trim(msg) 630 call wrtout(std_out,msg,'COLL') 631 iref_c=iref_c+1 632 else 633 iref_c=-1 634 end if 635 end do 636 637 #endif 638 639 end do 640 641 msg='';call wrtout(std_out,msg,'COLL') 642 643 end subroutine libxc_functionals_init
libxc_functionals/libxc_functionals_is_hybrid [ Functions ]
[ Top ] [ libxc_functionals ] [ Functions ]
NAME
libxc_functionals_is_hybrid
FUNCTION
Test function to identify whether the presently used functional is hybrid or not
INPUTS
[xc_functionals(2)]=<type(libxc_functional_type)>, optional argument
XC functionals to initialize
PARENTS
CHILDREN
SOURCE
1083 function libxc_functionals_is_hybrid(xc_functionals) 1084 1085 1086 !This section has been created automatically by the script Abilint (TD). 1087 !Do not modify the following lines by hand. 1088 #undef ABI_FUNC 1089 #define ABI_FUNC 'libxc_functionals_is_hybrid' 1090 !End of the abilint section 1091 1092 implicit none 1093 1094 !Arguments ------------------------------------ 1095 logical :: libxc_functionals_is_hybrid 1096 type(libxc_functional_type),intent(in),optional :: xc_functionals(2) 1097 1098 ! ************************************************************************* 1099 1100 libxc_functionals_is_hybrid = .false. 1101 if (.not.libxc_constants_initialized) call libxc_functionals_constants_load() 1102 1103 if (present(xc_functionals)) then 1104 libxc_functionals_is_hybrid=(any(xc_functionals%family==XC_FAMILY_HYB_GGA) .or. & 1105 & any(xc_functionals%family==XC_FAMILY_HYB_MGGA)) 1106 else 1107 libxc_functionals_is_hybrid=(any(xc_global%family==XC_FAMILY_HYB_GGA) .or. & 1108 & any(xc_global%family==XC_FAMILY_HYB_MGGA)) 1109 end if 1110 1111 end function libxc_functionals_is_hybrid
libxc_functionals/libxc_functionals_isgga [ Functions ]
[ Top ] [ libxc_functionals ] [ Functions ]
NAME
libxc_functionals_isgga
FUNCTION
Test function to identify whether the presently used functional is a GGA or not
INPUTS
[xc_functionals(2)]=<type(libxc_functional_type)>, optional argument
XC functionals to initialize
PARENTS
CHILDREN
SOURCE
977 function libxc_functionals_isgga(xc_functionals) 978 979 980 !This section has been created automatically by the script Abilint (TD). 981 !Do not modify the following lines by hand. 982 #undef ABI_FUNC 983 #define ABI_FUNC 'libxc_functionals_isgga' 984 !End of the abilint section 985 986 implicit none 987 988 !Arguments ------------------------------------ 989 logical :: libxc_functionals_isgga 990 type(libxc_functional_type),intent(in),optional :: xc_functionals(2) 991 992 ! ************************************************************************* 993 994 libxc_functionals_isgga = .false. 995 if (.not.libxc_constants_initialized) call libxc_functionals_constants_load() 996 997 if (present(xc_functionals)) then 998 libxc_functionals_isgga=(any(xc_functionals%family==XC_FAMILY_GGA) .or. & 999 & any(xc_functionals%family==XC_FAMILY_HYB_GGA)) 1000 else 1001 libxc_functionals_isgga=(any(xc_global%family==XC_FAMILY_GGA) .or. & 1002 & any(xc_global%family==XC_FAMILY_HYB_GGA)) 1003 end if 1004 1005 end function libxc_functionals_isgga
libxc_functionals/libxc_functionals_ismgga [ Functions ]
[ Top ] [ libxc_functionals ] [ Functions ]
NAME
libxc_functionals_ismgga
FUNCTION
Test function to identify whether the presently used functional is a Meta-GGA or not
INPUTS
[xc_functionals(2)]=<type(libxc_functional_type)>, optional argument
XC functionals to initialize
PARENTS
CHILDREN
SOURCE
1028 function libxc_functionals_ismgga(xc_functionals) 1029 1030 1031 !This section has been created automatically by the script Abilint (TD). 1032 !Do not modify the following lines by hand. 1033 #undef ABI_FUNC 1034 #define ABI_FUNC 'libxc_functionals_ismgga' 1035 !End of the abilint section 1036 1037 implicit none 1038 1039 !Arguments ------------------------------------ 1040 logical :: libxc_functionals_ismgga 1041 type(libxc_functional_type),intent(in),optional :: xc_functionals(2) 1042 1043 ! ************************************************************************* 1044 1045 libxc_functionals_ismgga = .false. 1046 if (.not.libxc_constants_initialized) call libxc_functionals_constants_load() 1047 1048 if (present(xc_functionals)) then 1049 libxc_functionals_ismgga =(any(xc_functionals%family==XC_FAMILY_MGGA)) 1050 else 1051 libxc_functionals_ismgga =(any(xc_global%family==XC_FAMILY_MGGA)) 1052 end if 1053 1054 !DEBUG 1055 ! write(std_out,*)' libxc_functionals_ismgga : present(xc_functionals)=',present(xc_functionals) 1056 !write(std_out,*)' libxc_functionals_ismgga : xc_func%abi_ixc=',xc_func%abi_ixc 1057 ! write(std_out,*)' libxc_functionals_ismgga : libxc_functionals_ismgga=',libxc_functionals_ismgga 1058 !ENDDEBUG 1059 1060 end function libxc_functionals_ismgga
libxc_functionals/libxc_functionals_ixc [ Functions ]
[ Top ] [ libxc_functionals ] [ Functions ]
NAME
libxc_functionals_ixc
FUNCTION
Return the value of ixc used to initialize the XC structure
INPUTS
[xc_functionals(2)]=<type(libxc_functional_type)>, optional argument
XC functionals to initialize
PARENTS
CHILDREN
SOURCE
931 function libxc_functionals_ixc(xc_functionals) 932 933 934 !This section has been created automatically by the script Abilint (TD). 935 !Do not modify the following lines by hand. 936 #undef ABI_FUNC 937 #define ABI_FUNC 'libxc_functionals_ixc' 938 !End of the abilint section 939 940 implicit none 941 942 !Arguments ------------------------------------ 943 integer :: libxc_functionals_ixc 944 type(libxc_functional_type),intent(in),optional :: xc_functionals(2) 945 946 ! ************************************************************************* 947 948 if (present(xc_functionals)) then 949 libxc_functionals_ixc=xc_functionals(1)%abi_ixc 950 else 951 libxc_functionals_ixc=xc_global(1)%abi_ixc 952 end if 953 954 end function libxc_functionals_ixc
libxc_functionals/libxc_functionals_nspin [ Functions ]
[ Top ] [ libxc_functionals ] [ Functions ]
NAME
libxc_functionals_nspin
FUNCTION
Returns the number of spin components for the XC functionals
INPUTS
[xc_functionals(2)]=<type(libxc_functional_type)>, optional argument
XC functionals to initialize
PARENTS
CHILDREN
SOURCE
1185 function libxc_functionals_nspin(xc_functionals) 1186 1187 1188 !This section has been created automatically by the script Abilint (TD). 1189 !Do not modify the following lines by hand. 1190 #undef ABI_FUNC 1191 #define ABI_FUNC 'libxc_functionals_nspin' 1192 !End of the abilint section 1193 1194 implicit none 1195 1196 !Arguments ------------------------------------ 1197 integer :: libxc_functionals_nspin 1198 type(libxc_functional_type),intent(in),optional :: xc_functionals(2) 1199 1200 ! ************************************************************************* 1201 1202 libxc_functionals_nspin = 1 1203 1204 if (present(xc_functionals)) then 1205 if (any(xc_functionals%nspin==2)) libxc_functionals_nspin=2 1206 else 1207 if (any(xc_global%nspin==2)) libxc_functionals_nspin=2 1208 end if 1209 1210 end function libxc_functionals_nspin
libxc_functionals/libxc_functionals_set_hybridparams [ Functions ]
[ Top ] [ libxc_functionals ] [ Functions ]
NAME
libxc_functionals_set_hybridparams
FUNCTION
Set the parameters of an hybrid functional (mixing coefficient(s) and range separation)
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(libxc_functional_type)>, optional argument XC functionals to initialize
OUTPUT
PARENTS
calc_vhxc_me,m_fock
CHILDREN
SOURCE
1661 subroutine libxc_functionals_set_hybridparams(hyb_mixing,hyb_mixing_sr,hyb_range,xc_functionals) 1662 1663 1664 !This section has been created automatically by the script Abilint (TD). 1665 !Do not modify the following lines by hand. 1666 #undef ABI_FUNC 1667 #define ABI_FUNC 'libxc_functionals_set_hybridparams' 1668 !End of the abilint section 1669 1670 implicit none 1671 1672 !Arguments ------------------------------------ 1673 real(dp),intent(in),optional :: hyb_mixing,hyb_mixing_sr,hyb_range 1674 type(libxc_functional_type),intent(in),optional,target :: xc_functionals(2) 1675 !Local variables ------------------------------- 1676 integer :: ii,id_pbe0,id_hse03,id_hse06 1677 logical :: is_pbe0,is_hse 1678 integer :: func_id(2) 1679 character(len=500) :: msg 1680 #if defined HAVE_LIBXC && defined HAVE_FC_ISO_C_BINDING 1681 real(C_DOUBLE) :: alpha_c,beta_c,omega_c 1682 #endif 1683 type(libxc_functional_type),pointer :: xc_func 1684 1685 ! ************************************************************************* 1686 1687 is_pbe0=.false. 1688 is_hse =.false. 1689 id_pbe0=libxc_functionals_getid('HYB_GGA_XC_PBEH') 1690 id_hse03=libxc_functionals_getid('HYB_GGA_XC_HSE03') 1691 id_hse06=libxc_functionals_getid('HYB_GGA_XC_HSE06') 1692 1693 do ii = 1, 2 1694 1695 ! Select XC functional 1696 if (present(xc_functionals)) then 1697 xc_func => xc_functionals(ii) 1698 else 1699 xc_func => xc_global(ii) 1700 end if 1701 func_id(ii)=xc_func%id 1702 1703 ! Doesnt work with all hybrid functionals 1704 if (is_pbe0.or.is_hse) then 1705 msg='Invalid XC functional: contains 2 hybrid exchange functionals!' 1706 MSG_ERROR(msg) 1707 end if 1708 is_pbe0=(xc_func%id==id_pbe0) 1709 is_hse=((xc_func%id==id_hse03).or.(xc_func%id==id_hse06)) 1710 if ((.not.is_pbe0).and.(.not.is_hse)) cycle 1711 1712 #if defined HAVE_LIBXC && defined HAVE_FC_ISO_C_BINDING 1713 ! New values for parameters 1714 1715 ! PBE0 type functionals 1716 if (present(hyb_mixing))then 1717 xc_func%hyb_mixing=hyb_mixing 1718 alpha_c=real(xc_func%hyb_mixing,kind=C_DOUBLE) 1719 if(is_pbe0)then 1720 #if ( XC_MAJOR_VERSION < 4 ) 1721 call xc_hyb_gga_xc_pbeh_set_params(xc_func%conf,alpha_c) 1722 #else 1723 msg='seems set_params has disappeared for pbeh in libxc 4. defaults are being used' 1724 MSG_WARNING(msg) 1725 !call xc_hyb_gga_xc_pbeh_init(xc_func%conf) 1726 #endif 1727 endif 1728 endif 1729 1730 ! HSE type functionals 1731 if(present(hyb_mixing_sr).or.present(hyb_range))then 1732 if(present(hyb_mixing_sr))xc_func%hyb_mixing_sr=hyb_mixing_sr 1733 if(present(hyb_range))xc_func%hyb_range=hyb_range 1734 beta_c=real(xc_func%hyb_mixing_sr,kind=C_DOUBLE) 1735 omega_c=real(xc_func%hyb_range,kind=C_DOUBLE) 1736 if(is_hse)then 1737 #if ( XC_MAJOR_VERSION < 4 ) 1738 call xc_hyb_gga_xc_hse_set_params(xc_func%conf,beta_c,omega_c) 1739 #else 1740 msg='seems set_params has disappeared for hse in libxc 4. defaults are being used' 1741 MSG_WARNING(msg) 1742 !call hyb_gga_xc_hse_init(xc_func%conf) 1743 #endif 1744 endif 1745 end if 1746 1747 #else 1748 ABI_UNUSED(hyb_mixing) 1749 ABI_UNUSED(hyb_mixing_sr) 1750 ABI_UNUSED(hyb_range) 1751 #endif 1752 1753 end do 1754 1755 if ((.not.is_pbe0).and.(.not.is_hse)) then 1756 write(msg,'(3a,2i6,a,a,i6,a,i6,a,i6,a)')'Invalid XC functional: not able to change parameters for this functional !',ch10,& 1757 & 'The IDs are ',func_id(:),ch10,& 1758 & 'Allowed HYB_GGA_XC_PBEH, HYB_GGA_XC_HSE03, and HYB_GGA_XC_HSE06 with IDs =',id_pbe0,',',id_hse03,',',id_hse06,'.' 1759 MSG_ERROR(msg) 1760 end if 1761 1762 end subroutine libxc_functionals_set_hybridparams
libxc_functionals/libxc_functionals_set_tb09 [ Functions ]
[ Top ] [ libxc_functionals ] [ Functions ]
NAME
libxc_functionals_set_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
xc_tb09_c=input value for the TB09 C parameter;
if set to 99, C is computed from rho and grho2
OUTPUT
SIDE EFFECTS
[xc_functionals(2)]=<type(libxc_functional_type)>, optional argument
XC functionals to initialize
PARENTS
m_libxc_functionals
CHILDREN
SOURCE
1932 subroutine libxc_functionals_set_tb09(npts,nspden,rho,grho2,xc_tb09_c,xc_functionals) 1933 1934 1935 !This section has been created automatically by the script Abilint (TD). 1936 !Do not modify the following lines by hand. 1937 #undef ABI_FUNC 1938 #define ABI_FUNC 'libxc_functionals_set_tb09' 1939 !End of the abilint section 1940 1941 implicit none 1942 1943 !Arguments ------------------------------------ 1944 integer, intent(in) :: npts,nspden 1945 real(dp),intent(in) :: rho(npts,nspden),grho2(npts,2*min(nspden,2)-1) 1946 real(dp),intent(in) :: xc_tb09_c 1947 type(libxc_functional_type),intent(inout),optional,target :: xc_functionals(2) 1948 !Local variables ------------------------------- 1949 !scalars 1950 integer :: ii,ipts 1951 logical :: is_mgga_tb09 1952 real(dp) :: cc 1953 character(len=500) :: msg 1954 !arrays 1955 type(libxc_functional_type),pointer :: xc_funcs(:) 1956 real(dp),allocatable :: gnon(:) 1957 1958 ! ************************************************************************* 1959 1960 if (.not.libxc_constants_initialized) call libxc_functionals_constants_load() 1961 1962 !Select XC functional(s) 1963 if (present(xc_functionals)) then 1964 xc_funcs => xc_functionals 1965 else 1966 xc_funcs => xc_global 1967 end if 1968 1969 is_mgga_tb09=(any(xc_funcs%id==libxc_functionals_getid('XC_MGGA_X_TB09'))) 1970 1971 if (is_mgga_tb09) then 1972 1973 ! C is fixed by the user 1974 if (abs(xc_tb09_c-99._dp)>tol12) then 1975 cc=xc_tb09_c 1976 write(msg,'(2a,f9.6)' ) ch10,& 1977 & 'In the mGGA functional TB09, c is fixed by the user and is equal to ',cc 1978 call wrtout(std_out,msg,'COLL') 1979 1980 ! C is computed 1981 else 1982 ABI_ALLOCATE(gnon,(npts)) 1983 do ipts=1,npts 1984 if (sum(rho(ipts,:))<=1e-7_dp) then 1985 gnon(ipts)=zero 1986 else 1987 if (nspden==1) then 1988 gnon(ipts)=sqrt(grho2(ipts,1))/rho(ipts,1) 1989 else 1990 gnon(ipts)=sqrt(grho2(ipts,3))/sum(rho(ipts,:)) 1991 end if 1992 end if 1993 end do 1994 cc= -0.012_dp + 1.023_dp*sqrt(sum(gnon)/npts) 1995 ABI_DEALLOCATE(gnon) 1996 write(msg,'(2a,f9.6)' ) ch10,'In the mGGA functional TB09, c = ',cc 1997 call wrtout(std_out,msg,'COLL') 1998 end if 1999 2000 ! Set c in XC data structure 2001 do ii=1,2 2002 if (xc_funcs(ii)%id==libxc_functionals_getid('XC_MGGA_X_TB09')) then 2003 #if defined HAVE_LIBXC && defined HAVE_FC_ISO_C_BINDING 2004 #if ( XC_MAJOR_VERSION < 4 ) 2005 call xc_mgga_x_tb09_set_params(xc_funcs(ii)%conf,cc) 2006 #else 2007 msg='seems set_params has disappeared for tb09 in libxc 4. defaults are being used' 2008 MSG_WARNING(msg) 2009 !call xc_hyb_gga_xc_tb09_init(xc_func%conf) 2010 #endif 2011 #endif 2012 end if 2013 end do 2014 end if 2015 2016 end subroutine libxc_functionals_set_tb09
libxc_functionals/xc_char_to_c [ Functions ]
[ Top ] [ libxc_functionals ] [ Functions ]
NAME
xc_char_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
2037 #if defined HAVE_FC_ISO_C_BINDING 2038 function xc_char_to_c(f_string) result(c_string) 2039 !Arguments ------------------------------------ 2040 2041 !This section has been created automatically by the script Abilint (TD). 2042 !Do not modify the following lines by hand. 2043 #undef ABI_FUNC 2044 #define ABI_FUNC 'xc_char_to_c' 2045 !End of the abilint section 2046 2047 character(len=*),intent(in) :: f_string 2048 character(kind=C_CHAR,len=1) :: c_string(len_trim(f_string)+1) 2049 !Local variables ------------------------------- 2050 integer :: ii,strlen 2051 !! ************************************************************************* 2052 strlen=len_trim(f_string) 2053 forall(ii=1:strlen) 2054 c_string(ii)=f_string(ii:ii) 2055 end forall 2056 c_string(strlen+1)=C_NULL_CHAR 2057 end function xc_char_to_c 2058 #endif
libxc_functionals/xc_char_to_f [ Functions ]
[ Top ] [ libxc_functionals ] [ Functions ]
NAME
xc_char_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
PARENTS
m_libxc_functionals
CHILDREN
SOURCE
2084 #if defined HAVE_FC_ISO_C_BINDING 2085 subroutine xc_char_to_f(c_string,f_string) 2086 !Arguments ------------------------------------ 2087 2088 !This section has been created automatically by the script Abilint (TD). 2089 !Do not modify the following lines by hand. 2090 #undef ABI_FUNC 2091 #define ABI_FUNC 'xc_char_to_f' 2092 !End of the abilint section 2093 2094 character(kind=C_CHAR,len=1),intent(in) :: c_string(*) 2095 character(len=*),intent(out) :: f_string 2096 !Local variables ------------------------------- 2097 integer :: ii 2098 !! ************************************************************************* 2099 ii=1 2100 do while(c_string(ii)/=C_NULL_CHAR.and.ii<=len(f_string)) 2101 f_string(ii:ii)=c_string(ii) ; ii=ii+1 2102 end do 2103 if (ii<len(f_string)) f_string(ii:)=' ' 2104 end subroutine xc_char_to_f 2105 #endif