TABLE OF CONTENTS
- ABINIT/m_libpaw_libxc
- ABINIT/m_libpaw_libxc_funcs
- libpaw_libxc/libpaw_libxc_set_hybridparams
- 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_constants_load
- 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_getvxc
- m_libpaw_libxc_funcs/libpaw_libxc_gga_from_hybrid
- 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_isgga
- m_libpaw_libxc_funcs/libpaw_libxc_ismgga
- m_libpaw_libxc_funcs/libpaw_libxc_ixc
- m_libpaw_libxc_funcs/libpaw_libxc_nspin
- m_libpaw_libxc_funcs/libpaw_libxc_set_tb09
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) 2014-2018 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
2017 module m_libpaw_libxc 2018 2019 #if defined HAVE_LIBPAW_ABINIT 2020 use libxc_functionals 2021 2022 #else 2023 use m_libpaw_libxc_funcs, only : & 2024 & libxc_functionals_check => libpaw_libxc_check, & 2025 & libxc_functionals_init => libpaw_libxc_init, & 2026 & libxc_functionals_end => libpaw_libxc_end, & 2027 & libxc_functionals_fullname => libpaw_libxc_fullname, & 2028 & libxc_functionals_getid => libpaw_libxc_getid, & 2029 & libxc_functionals_family_from_id => libpaw_libxc_family_from_id, & 2030 & libxc_functionals_ixc => libpaw_libxc_ixc, & 2031 & libxc_functionals_getvxc => libpaw_libxc_getvxc, & 2032 & libxc_functionals_isgga => libpaw_libxc_isgga, & 2033 & libxc_functionals_ismgga => libpaw_libxc_ismgga, & 2034 & libxc_functionals_is_hybrid => libpaw_libxc_is_hybrid, & 2035 & libxc_functionals_has_kxc => libpaw_libxc_has_kxc, & 2036 & libxc_functionals_nspin => libpaw_libxc_nspin, & 2037 & libxc_functionals_get_hybridparams => libpaw_libxc_get_hybridparams, & 2038 & libxc_functionals_set_hybridparams => libpaw_libxc_set_hybridparams, & 2039 & libxc_functionals_gga_from_hybrid => libpaw_libxc_gga_from_hybrid 2040 #endif 2041 2042 implicit none 2043 2044 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) 2015-2018 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
31 !Need iso C bindings provided by the compiler 32 #define LIBPAW_ISO_C_BINDING 1 33 34 #include "libpaw.h" 35 36 module m_libpaw_libxc_funcs 37 38 USE_DEFS 39 USE_MSG_HANDLING 40 USE_MEMORY_PROFILING 41 42 #ifdef LIBPAW_ISO_C_BINDING 43 use 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 the desired XC functional, from libXC 52 public :: libpaw_libxc_end ! End usage of libXC functional 53 public :: libpaw_libxc_fullname ! Return full name of the XC functional 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 functionals 57 public :: libpaw_libxc_getvxc ! Return XC potential and energy, from input density 58 public :: libpaw_libxc_isgga ! Return TRUE if the XC functional is GGA or meta-GGA 59 public :: libpaw_libxc_ismgga ! Return TRUE if the XC functional is meta-GGA 60 public :: libpaw_libxc_is_hybrid ! Return TRUE if the XC functional is hybrid (GGA or meta-GGA) 61 public :: libpaw_libxc_has_kxc ! Return TRUE if Kxc (3rd der) is available for the XC functional 62 public :: libpaw_libxc_nspin ! The number of spin components for the XC functionals 63 public :: libpaw_libxc_get_hybridparams ! Retrieve parameter(s) of a hybrid functional 64 public :: libpaw_libxc_set_hybridparams ! Change parameter(s) of a hybrid functional 65 public :: libpaw_libxc_gga_from_hybrid ! Return the id of the XC-GGA used for the hybrid 66 67 !Private functions 68 private :: libpaw_libxc_constants_load ! Load libXC constants from C headers 69 private :: libpaw_libxc_set_tb09 ! Compute c parameter for Tran-Blaha 2009 functional 70 private :: char_f_to_c ! Convert a string from Fortran to C 71 private :: char_c_to_f ! Convert a string from C to Fortran 72 73 !Public constants (use libpaw_libxc_constants_load to init them) 74 integer,public,save :: LIBPAW_XC_FAMILY_UNKNOWN = -1 75 integer,public,save :: LIBPAW_XC_FAMILY_LDA = 1 76 integer,public,save :: LIBPAW_XC_FAMILY_GGA = 2 77 integer,public,save :: LIBPAW_XC_FAMILY_MGGA = 4 78 integer,public,save :: LIBPAW_XC_FAMILY_LCA = 8 79 integer,public,save :: LIBPAW_XC_FAMILY_OEP = 16 80 integer,public,save :: LIBPAW_XC_FAMILY_HYB_GGA = 32 81 integer,public,save :: LIBPAW_XC_FAMILY_HYB_MGGA = 64 82 integer,public,save :: LIBPAW_XC_FLAGS_HAVE_EXC = 1 83 integer,public,save :: LIBPAW_XC_FLAGS_HAVE_VXC = 2 84 integer,public,save :: LIBPAW_XC_FLAGS_HAVE_FXC = 4 85 integer,public,save :: LIBPAW_XC_FLAGS_HAVE_KXC = 8 86 integer,public,save :: LIBPAW_XC_FLAGS_HAVE_LXC = 16 87 integer,public,save :: LIBPAW_XC_EXCHANGE = 0 88 integer,public,save :: LIBPAW_XC_CORRELATION = 1 89 integer,public,save :: LIBPAW_XC_EXCHANGE_CORRELATION = 2 90 integer,public,save :: LIBPAW_XC_KINETIC = 3 91 integer,public,save :: LIBPAW_XC_SINGLE_PRECISION = 0 92 logical,private,save :: libpaw_xc_constants_initialized=.false. 93 94 !XC functional public type 95 type,public :: libpaw_libxc_type 96 integer :: id ! identifier 97 integer :: family ! LDA, GGA, etc. 98 integer :: kind ! EXCHANGE, CORRELATION, etc. 99 integer :: nspin ! # of spin components 100 integer :: abi_ixc ! Abinit IXC id for this functional 101 logical :: has_exc ! TRUE is exc is available for the functional 102 logical :: has_vxc ! TRUE is vxc is available for the functional 103 logical :: has_fxc ! TRUE is fxc is available for the functional 104 logical :: has_kxc ! TRUE is kxc is available for the functional 105 real(dp) :: hyb_mixing ! Hybrid functional: mixing factor of Fock contribution (default=0) 106 real(dp) :: hyb_mixing_sr ! Hybrid functional: mixing factor of SR Fock contribution (default=0) 107 real(dp) :: hyb_range ! Range (for separation) for a hybrid functional (default=0) 108 #ifdef LIBPAW_ISO_C_BINDING 109 type(C_PTR),pointer :: conf => null() ! C pointer to the functional itself 110 #endif 111 end type libpaw_libxc_type 112 113 !---------------------------------------------------------------------- 114 115 !Private global XC functional 116 type(libpaw_libxc_type),target,save :: paw_xc_global(2) 117 118 !---------------------------------------------------------------------- 119 120 !Interfaces for C bindings 121 #ifdef LIBPAW_ISO_C_BINDING 122 interface 123 integer(C_INT) function xc_func_init(xc_func,functional,nspin) bind(C,name="xc_func_init") 124 use iso_c_binding, only : C_INT,C_PTR 125 integer(C_INT),value :: functional,nspin 126 type(C_PTR) :: xc_func 127 end function xc_func_init 128 end interface 129 ! 130 interface 131 subroutine xc_func_end(xc_func) bind(C,name="xc_func_end") 132 use iso_c_binding, only : C_PTR 133 type(C_PTR) :: xc_func 134 end subroutine xc_func_end 135 end interface 136 ! 137 interface 138 integer(C_INT) function xc_functional_get_number(name) & 139 & bind(C,name="xc_functional_get_number") 140 use iso_c_binding, only : C_INT,C_PTR 141 type(C_PTR),value :: name 142 end function xc_functional_get_number 143 end interface 144 ! 145 interface 146 type(C_PTR) function xc_functional_get_name(number) & 147 & bind(C,name="xc_functional_get_name") 148 use iso_c_binding, only : C_INT,C_PTR 149 integer(C_INT),value :: number 150 end function xc_functional_get_name 151 end interface 152 ! 153 interface 154 integer(C_INT) function xc_family_from_id(id,family,number) & 155 & bind(C,name="xc_family_from_id") 156 use iso_c_binding, only : C_INT,C_PTR 157 integer(C_INT),value :: id 158 type(C_PTR),value :: family,number 159 end function xc_family_from_id 160 end interface 161 ! 162 interface 163 subroutine xc_hyb_cam_coef(xc_func,omega,alpha,beta) & 164 & bind(C,name="xc_hyb_cam_coef") 165 use iso_c_binding, only : C_DOUBLE,C_PTR 166 real(C_DOUBLE) :: omega,alpha,beta 167 type(C_PTR) :: xc_func 168 end subroutine xc_hyb_cam_coef 169 end interface 170 ! 171 interface 172 subroutine xc_lda(xc_func,np,rho,zk,vrho,v2rho2,v3rho3) & 173 & bind(C,name="xc_lda") 174 use iso_c_binding, only : C_INT,C_PTR 175 integer(C_INT),value :: np 176 type(C_PTR),value :: rho,zk,vrho,v2rho2,v3rho3 177 type(C_PTR) :: xc_func 178 end subroutine xc_lda 179 end interface 180 ! 181 interface 182 subroutine xc_gga(xc_func,np,rho,sigma,zk,vrho,vsigma, & 183 & v2rho2,v2rhosigma,v2sigma2,v3rho3,v3rho2sigma,v3rhosigma2,v3sigma3) & 184 & bind(C,name="xc_gga") 185 use iso_c_binding, only : C_INT,C_PTR 186 integer(C_INT),value :: np 187 type(C_PTR),value :: rho,sigma,zk,vrho,vsigma,v2rho2,v2rhosigma,v2sigma2, & 188 & v3rho3,v3rho2sigma,v3rhosigma2,v3sigma3 189 type(C_PTR) :: xc_func 190 end subroutine xc_gga 191 end interface 192 ! 193 interface 194 subroutine xc_mgga(xc_func,np,rho,sigma,lapl,tau,zk,vrho,vsigma,vlapl,vtau, & 195 & v2rho2,v2sigma2,v2lapl2,v2tau2,v2rhosigma,v2rholapl,v2rhotau, & 196 & v2sigmalapl,v2sigmatau,v2lapltau) & 197 & bind(C,name="xc_mgga") 198 use iso_c_binding, only : C_INT,C_PTR 199 integer(C_INT),value :: np 200 type(C_PTR),value :: rho,sigma,lapl,tau,zk,vrho,vsigma,vlapl,vtau, & 201 & v2rho2,v2sigma2,v2lapl2,v2tau2,v2rhosigma,v2rholapl,v2rhotau, & 202 & v2sigmalapl,v2sigmatau,v2lapltau 203 type(C_PTR) :: xc_func 204 end subroutine xc_mgga 205 end interface 206 ! 207 interface 208 subroutine xc_hyb_gga_xc_pbeh_set_params(xc_func,alpha) & 209 & bind(C,name="xc_hyb_gga_xc_pbeh_set_params") 210 use iso_c_binding, only : C_DOUBLE,C_PTR 211 real(C_DOUBLE),value :: alpha 212 type(C_PTR) :: xc_func 213 end subroutine xc_hyb_gga_xc_pbeh_set_params 214 end interface 215 ! 216 interface 217 subroutine xc_hyb_gga_xc_hse_set_params(xc_func,alpha,omega) & 218 & bind(C,name="xc_hyb_gga_xc_hse_set_params") 219 use iso_c_binding, only : C_DOUBLE,C_PTR 220 real(C_DOUBLE),value :: alpha, omega 221 type(C_PTR) :: xc_func 222 end subroutine xc_hyb_gga_xc_hse_set_params 223 end interface 224 ! 225 interface 226 subroutine xc_lda_c_xalpha_set_params(xc_func,alpha) & 227 & bind(C,name="xc_lda_c_xalpha_set_params") 228 use iso_c_binding, only : C_DOUBLE,C_PTR 229 real(C_DOUBLE),value :: alpha 230 type(C_PTR) :: xc_func 231 end subroutine xc_lda_c_xalpha_set_params 232 end interface 233 ! 234 interface 235 subroutine xc_mgga_x_tb09_set_params(xc_func,c) & 236 & bind(C,name="xc_mgga_x_tb09_set_params") 237 use iso_c_binding, only : C_DOUBLE,C_PTR 238 real(C_DOUBLE),value :: c 239 type(C_PTR) :: xc_func 240 end subroutine xc_mgga_x_tb09_set_params 241 end interface 242 ! 243 interface 244 subroutine libpaw_xc_get_singleprecision_constant(xc_cst_singleprecision) & 245 & bind(C,name="libpaw_xc_get_singleprecision_constant") 246 use iso_c_binding, only : C_INT 247 integer(C_INT) :: xc_cst_singleprecision 248 end subroutine libpaw_xc_get_singleprecision_constant 249 end interface 250 ! 251 interface 252 subroutine libpaw_xc_get_family_constants(xc_cst_unknown,xc_cst_lda,xc_cst_gga, & 253 & xc_cst_mgga,xc_cst_lca,xc_cst_oep,xc_cst_hyb_gga,xc_cst_hyb_mgga) & 254 & bind(C,name="libpaw_xc_get_family_constants") 255 use iso_c_binding, only : C_INT 256 integer(C_INT) :: xc_cst_unknown,xc_cst_lda,xc_cst_gga,xc_cst_mgga, & 257 & xc_cst_lca,xc_cst_oep,xc_cst_hyb_gga,xc_cst_hyb_mgga 258 end subroutine libpaw_xc_get_family_constants 259 end interface 260 ! 261 interface 262 subroutine libpaw_xc_get_flags_constants(xc_cst_flags_have_exc,xc_cst_flags_have_vxc, & 263 xc_cst_flags_have_fxc,xc_cst_flags_have_kxc,xc_cst_flags_have_lxc) & 264 & bind(C,name="libpaw_xc_get_flags_constants") 265 use iso_c_binding, only : C_INT 266 integer(C_INT) :: xc_cst_flags_have_exc,xc_cst_flags_have_vxc,xc_cst_flags_have_fxc, & 267 & xc_cst_flags_have_kxc,xc_cst_flags_have_lxc 268 end subroutine libpaw_xc_get_flags_constants 269 end interface 270 ! 271 interface 272 subroutine libpaw_xc_get_kind_constants(xc_cst_exchange,xc_cst_correlation, & 273 & xc_cst_exchange_correlation,xc_cst_kinetic) & 274 & bind(C,name="libpaw_xc_get_kind_constants") 275 use iso_c_binding, only : C_INT 276 integer(C_INT) :: xc_cst_exchange,xc_cst_correlation, & 277 & xc_cst_exchange_correlation,xc_cst_kinetic 278 end subroutine libpaw_xc_get_kind_constants 279 end interface 280 ! 281 interface 282 type(C_PTR) function libpaw_xc_func_type_malloc() & 283 & bind(C,name="libpaw_xc_func_type_malloc") 284 use iso_c_binding, only : C_PTR 285 end function libpaw_xc_func_type_malloc 286 end interface 287 ! 288 interface 289 subroutine libpaw_xc_func_type_free(xc_func) & 290 & bind(C,name="libpaw_xc_func_type_free") 291 use iso_c_binding, only : C_PTR 292 type(C_PTR) :: xc_func 293 end subroutine libpaw_xc_func_type_free 294 end interface 295 ! 296 interface 297 type(C_PTR) function libpaw_xc_get_info_name(xc_func) & 298 & bind(C,name="libpaw_xc_get_info_name") 299 use iso_c_binding, only : C_PTR 300 type(C_PTR) :: xc_func 301 end function libpaw_xc_get_info_name 302 end interface 303 ! 304 interface 305 type(C_PTR) function libpaw_xc_get_info_refs(xc_func,iref) & 306 & bind(C,name="libpaw_xc_get_info_refs") 307 use iso_c_binding, only : C_INT,C_PTR 308 type(C_PTR) :: xc_func 309 integer(C_INT) :: iref 310 end function libpaw_xc_get_info_refs 311 end interface 312 ! 313 interface 314 integer(C_INT) function libpaw_xc_get_info_flags(xc_func) & 315 & bind(C,name="libpaw_xc_get_info_flags") 316 use iso_c_binding, only : C_INT,C_PTR 317 type(C_PTR) :: xc_func 318 end function libpaw_xc_get_info_flags 319 end interface 320 ! 321 interface 322 integer(C_INT) function libpaw_xc_get_info_kind(xc_func) & 323 & bind(C,name="libpaw_xc_get_info_kind") 324 use iso_c_binding, only : C_INT,C_PTR 325 type(C_PTR) :: xc_func 326 end function libpaw_xc_get_info_kind 327 end interface 328 #endif 329 330 contains
libpaw_libxc/libpaw_libxc_set_hybridparams [ Functions ]
NAME
libpaw_libxc_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(libpaw_libxc_type)>, optional argument XC functionals to initialize
OUTPUT
PARENTS
CHILDREN
SOURCE
1588 subroutine libpaw_libxc_set_hybridparams(hyb_mixing,hyb_mixing_sr,hyb_range,xc_functionals) 1589 1590 1591 !This section has been created automatically by the script Abilint (TD). 1592 !Do not modify the following lines by hand. 1593 #undef ABI_FUNC 1594 #define ABI_FUNC 'libpaw_libxc_set_hybridparams' 1595 !End of the abilint section 1596 1597 implicit none 1598 1599 !Arguments ------------------------------------ 1600 real(dp),intent(in),optional :: hyb_mixing,hyb_mixing_sr,hyb_range 1601 type(libpaw_libxc_type),intent(in),optional,target :: xc_functionals(2) 1602 !Local variables ------------------------------- 1603 integer :: ii 1604 logical :: is_pbe0,is_hse 1605 character(len=500) :: msg 1606 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 1607 real(C_DOUBLE) :: alpha_c,beta_c,omega_c 1608 #endif 1609 type(libpaw_libxc_type),pointer :: xc_func 1610 1611 ! ************************************************************************* 1612 1613 is_pbe0=.false. 1614 is_hse =.false. 1615 1616 do ii = 1, 2 1617 1618 ! Select XC functional 1619 if (present(xc_functionals)) then 1620 xc_func => xc_functionals(ii) 1621 else 1622 xc_func => paw_xc_global(ii) 1623 end if 1624 1625 ! Doesnt work with all hybrid functionals 1626 if (is_pbe0.or.is_hse) then 1627 msg='Invalid XC functional: contains 2 hybrid exchange functionals!' 1628 MSG_ERROR(msg) 1629 end if 1630 is_pbe0=(xc_func%id==libpaw_libxc_getid('HYB_GGA_XC_PBEH')) 1631 is_hse=((xc_func%id==libpaw_libxc_getid('HYB_GGA_XC_HSE03')).or.& 1632 & (xc_func%id==libpaw_libxc_getid('HYB_GGA_XC_HSE06'))) 1633 if ((.not.is_pbe0).and.(.not.is_hse)) cycle 1634 1635 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 1636 ! First retrieve current values of parameters 1637 call xc_hyb_cam_coef(xc_func%conf,omega_c,alpha_c,beta_c) 1638 1639 ! New values for parameters 1640 if (present(hyb_mixing)) alpha_c=real(hyb_mixing,kind=C_DOUBLE) 1641 if (present(hyb_mixing_sr)) beta_c=real(hyb_mixing_sr,kind=C_DOUBLE) 1642 if (present(hyb_range)) omega_c=real(hyb_range,kind=C_DOUBLE) 1643 1644 ! PBE0: set parameters 1645 if (is_pbe0) then 1646 call xc_hyb_gga_xc_pbeh_set_params(xc_func%conf,alpha_c) 1647 end if 1648 1649 ! HSE: set parameters 1650 if (is_hse) then 1651 call xc_hyb_gga_xc_hse_set_params(xc_func%conf,beta_c,omega_c) 1652 end if 1653 #else 1654 ! This is to avoid unused arguments 1655 if(.false. .and. present(hyb_mixing) .and. present(hyb_mixing_sr) .and. present(hyb_range))then 1656 msg='One should not be here' 1657 endif 1658 #endif 1659 1660 end do 1661 1662 if ((.not.is_pbe0).and.(.not.is_hse)) then 1663 msg='Invalid XC functional: not able to change parameters for this functional!' 1664 MSG_WARNING(msg) 1665 end if 1666 1667 end subroutine libpaw_libxc_set_hybridparams
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
PARENTS
m_libpaw_libxc
CHILDREN
SOURCE
1967 #if defined LIBPAW_ISO_C_BINDING 1968 subroutine char_c_to_f(c_string,f_string) 1969 !Arguments ------------------------------------ 1970 1971 !This section has been created automatically by the script Abilint (TD). 1972 !Do not modify the following lines by hand. 1973 #undef ABI_FUNC 1974 #define ABI_FUNC 'char_c_to_f' 1975 !End of the abilint section 1976 1977 character(kind=C_CHAR,len=1),intent(in) :: c_string(*) 1978 character(len=*),intent(out) :: f_string 1979 !Local variables ------------------------------- 1980 integer :: ii 1981 !! ************************************************************************* 1982 ii=1 1983 do while(c_string(ii)/=C_NULL_CHAR.and.ii<=len(f_string)) 1984 f_string(ii:ii)=c_string(ii) ; ii=ii+1 1985 end do 1986 if (ii<len(f_string)) f_string(ii:)=' ' 1987 end subroutine char_c_to_f 1988 #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
1920 #if defined LIBPAW_ISO_C_BINDING 1921 function char_f_to_c(f_string) result(c_string) 1922 !Arguments ------------------------------------ 1923 1924 !This section has been created automatically by the script Abilint (TD). 1925 !Do not modify the following lines by hand. 1926 #undef ABI_FUNC 1927 #define ABI_FUNC 'char_f_to_c' 1928 !End of the abilint section 1929 1930 character(len=*),intent(in) :: f_string 1931 character(kind=C_CHAR,len=1) :: c_string(len_trim(f_string)+1) 1932 !Local variables ------------------------------- 1933 integer :: ii,strlen 1934 !! ************************************************************************* 1935 strlen=len_trim(f_string) 1936 forall(ii=1:strlen) 1937 c_string(ii)=f_string(ii:ii) 1938 end forall 1939 c_string(strlen+1)=C_NULL_CHAR 1940 end function char_f_to_c 1941 #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
410 function libpaw_libxc_check(stop_if_error) 411 412 413 !This section has been created automatically by the script Abilint (TD). 414 !Do not modify the following lines by hand. 415 #undef ABI_FUNC 416 #define ABI_FUNC 'libpaw_libxc_check' 417 !End of the abilint section 418 419 implicit none 420 421 !Arguments ------------------------------------ 422 logical :: libpaw_libxc_check 423 logical,intent(in),optional :: stop_if_error 424 !Local variables------------------------------- 425 character(len=100) :: msg 426 427 ! ************************************************************************* 428 429 #if defined LIBPAW_HAVE_LIBXC 430 #if defined FC_G95 431 libpaw_libxc_check=.false. 432 msg='LibXC cannot be used with G95 Fortran compiler!' 433 #endif 434 #if defined LIBPAW_ISO_C_BINDING 435 if (.not.libpaw_xc_constants_initialized) call libpaw_libxc_constants_load() 436 if (LIBPAW_XC_SINGLE_PRECISION==1) then 437 libpaw_libxc_check=.false. 438 msg='LibXC should be compiled with double precision!' 439 end if 440 #else 441 libpaw_libxc_check=.false. 442 msg='LibXC cannot be used without ISO_C_BINDING support by the Fortran compiler!' 443 #endif 444 #else 445 libpaw_libxc_check=.false. 446 msg='LibPAW was not compiled with LibXC support.' 447 #endif 448 449 if (present(stop_if_error)) then 450 if (stop_if_error.and.trim(msg)/="") then 451 MSG_ERROR(msg) 452 end if 453 end if 454 455 end function libpaw_libxc_check
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
PARENTS
m_libpaw_libxc
CHILDREN
SOURCE
349 subroutine libpaw_libxc_constants_load() 350 351 352 !This section has been created automatically by the script Abilint (TD). 353 !Do not modify the following lines by hand. 354 #undef ABI_FUNC 355 #define ABI_FUNC 'libpaw_libxc_constants_load' 356 !End of the abilint section 357 358 implicit none 359 360 !Local variables------------------------------- 361 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 362 integer(C_INT) :: i1,i2,i3,i4,i5,i6,i7,i8 363 #endif 364 365 ! ************************************************************************* 366 367 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 368 call libpaw_xc_get_singleprecision_constant(i1) 369 LIBPAW_XC_SINGLE_PRECISION = int(i1) 370 call libpaw_xc_get_family_constants(i1,i2,i3,i4,i5,i6,i7,i8) 371 LIBPAW_XC_FAMILY_UNKNOWN = int(i1) 372 LIBPAW_XC_FAMILY_LDA = int(i2) 373 LIBPAW_XC_FAMILY_GGA = int(i3) 374 LIBPAW_XC_FAMILY_MGGA = int(i4) 375 LIBPAW_XC_FAMILY_LCA = int(i5) 376 LIBPAW_XC_FAMILY_OEP = int(i6) 377 LIBPAW_XC_FAMILY_HYB_GGA = int(i7) 378 LIBPAW_XC_FAMILY_HYB_MGGA = int(i8) 379 call libpaw_xc_get_flags_constants(i1,i2,i3,i4,i5) 380 LIBPAW_XC_FLAGS_HAVE_EXC = int(i1) 381 LIBPAW_XC_FLAGS_HAVE_VXC = int(i2) 382 LIBPAW_XC_FLAGS_HAVE_FXC = int(i3) 383 LIBPAW_XC_FLAGS_HAVE_KXC = int(i4) 384 LIBPAW_XC_FLAGS_HAVE_LXC = int(i5) 385 call libpaw_xc_get_kind_constants(i1,i2,i3,i4) 386 LIBPAW_XC_EXCHANGE = int(i1) 387 LIBPAW_XC_CORRELATION = int(i2) 388 LIBPAW_XC_EXCHANGE_CORRELATION = int(i3) 389 LIBPAW_XC_KINETIC = int(i4) 390 libpaw_xc_constants_initialized=.true. 391 #endif 392 393 end subroutine libpaw_libxc_constants_load
m_libpaw_libxc_funcs/libpaw_libxc_end [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
libpaw_libxc_end
FUNCTION
End usage of LibXC functional. Call LibXC end function, and deallocate module contents.
SIDE EFFECTS
[xc_functionals(2)]=<type(libpaw_libxc_type)>, optional argument
XC functionals to initialize
PARENTS
CHILDREN
SOURCE
646 subroutine libpaw_libxc_end(xc_functionals) 647 648 649 !This section has been created automatically by the script Abilint (TD). 650 !Do not modify the following lines by hand. 651 #undef ABI_FUNC 652 #define ABI_FUNC 'libpaw_libxc_end' 653 !End of the abilint section 654 655 implicit none 656 657 !Arguments ------------------------------------ 658 type(libpaw_libxc_type),intent(inout),optional,target :: xc_functionals(2) 659 !Local variables------------------------------- 660 integer :: ii 661 type(libpaw_libxc_type),pointer :: xc_func 662 663 ! ************************************************************************* 664 665 do ii = 1,2 666 667 ! Select XC functional 668 if (present(xc_functionals)) then 669 xc_func => xc_functionals(ii) 670 else 671 xc_func => paw_xc_global(ii) 672 end if 673 674 if (xc_func%id == 0) cycle 675 xc_func%id=-1 676 xc_func%family=-1 677 xc_func%kind=-1 678 xc_func%nspin=1 679 xc_func%abi_ixc=huge(0) 680 xc_func%has_exc=.false. 681 xc_func%has_vxc=.false. 682 xc_func%has_fxc=.false. 683 xc_func%has_kxc=.false. 684 xc_func%hyb_mixing=zero 685 xc_func%hyb_mixing_sr=zero 686 xc_func%hyb_range=zero 687 if (associated(xc_func%conf)) then 688 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 689 call xc_func_end(xc_func%conf) 690 call libpaw_xc_func_type_free(c_loc(xc_func%conf)) 691 #endif 692 end if 693 694 end do 695 696 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
783 function libpaw_libxc_family_from_id(xcid) 784 785 786 !This section has been created automatically by the script Abilint (TD). 787 !Do not modify the following lines by hand. 788 #undef ABI_FUNC 789 #define ABI_FUNC 'libpaw_libxc_family_from_id' 790 !End of the abilint section 791 792 implicit none 793 794 !Arguments ------------------------------------ 795 integer :: libpaw_libxc_family_from_id 796 integer,intent(in) :: xcid 797 !Local variables------------------------------- 798 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 799 integer(C_INT) :: xcid_c 800 #endif 801 802 ! ************************************************************************* 803 804 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 805 xcid_c=int(xcid,kind=C_INT) 806 libpaw_libxc_family_from_id=int(xc_family_from_id(xcid_c,C_NULL_PTR,C_NULL_PTR)) 807 #else 808 libpaw_libxc_family_from_id=-1 809 if (.false.) write(std_out,*) xcid 810 #endif 811 812 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 the XC functional
INPUTS
[xc_functionals(2)]=<type(libpaw_libxc_type)>, optional argument
XC functionals to initialize
SOURCE
714 function libpaw_libxc_fullname(xc_functionals) 715 716 717 !This section has been created automatically by the script Abilint (TD). 718 !Do not modify the following lines by hand. 719 #undef ABI_FUNC 720 #define ABI_FUNC 'libpaw_libxc_fullname' 721 !End of the abilint section 722 723 implicit none 724 725 !Arguments ------------------------------------ 726 character(len=100) :: libpaw_libxc_fullname 727 type(libpaw_libxc_type),intent(in),optional,target :: xc_functionals(2) 728 !Local variables------------------------------- 729 type(libpaw_libxc_type),pointer :: xc_funcs(:) 730 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 731 character(len=100) :: xcname 732 character(kind=C_CHAR,len=1),pointer :: strg_c 733 #endif 734 735 ! ************************************************************************* 736 737 libpaw_libxc_fullname='No XC functional' 738 739 if (present(xc_functionals)) then 740 xc_funcs => xc_functionals 741 else 742 xc_funcs => paw_xc_global 743 end if 744 745 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 746 if (xc_funcs(1)%id == 0) then 747 if (xc_funcs(2)%id /= 0) then 748 call c_f_pointer(xc_functional_get_name(xc_funcs(2)%id),strg_c) 749 call char_c_to_f(strg_c,libpaw_libxc_fullname) 750 end if 751 else if (xc_funcs(2)%id == 0) then 752 if (xc_funcs(1)%id /= 0) then 753 call c_f_pointer(xc_functional_get_name(xc_funcs(1)%id),strg_c) 754 call char_c_to_f(strg_c,libpaw_libxc_fullname) 755 end if 756 else 757 call c_f_pointer(xc_functional_get_name(xc_funcs(1)%id),strg_c) 758 call char_c_to_f(strg_c,libpaw_libxc_fullname) 759 call c_f_pointer(xc_functional_get_name(xc_funcs(2)%id),strg_c) 760 call char_c_to_f(strg_c,xcname) 761 libpaw_libxc_fullname=trim(libpaw_libxc_fullname)//'+'//trim(xcname) 762 end if 763 libpaw_libxc_fullname=trim(libpaw_libxc_fullname) 764 #endif 765 766 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)
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)
PARENTS
CHILDREN
SOURCE
1489 subroutine libpaw_libxc_get_hybridparams(hyb_mixing,hyb_mixing_sr,hyb_range,xc_functionals) 1490 1491 1492 !This section has been created automatically by the script Abilint (TD). 1493 !Do not modify the following lines by hand. 1494 #undef ABI_FUNC 1495 #define ABI_FUNC 'libpaw_libxc_get_hybridparams' 1496 !End of the abilint section 1497 1498 implicit none 1499 1500 !Arguments ------------------------------------ 1501 real(dp),intent(out),optional :: hyb_mixing,hyb_mixing_sr,hyb_range 1502 type(libpaw_libxc_type),intent(in),optional,target :: xc_functionals(2) 1503 !Local variables ------------------------------- 1504 integer :: ii 1505 character(len=500) :: msg 1506 type(libpaw_libxc_type),pointer :: xc_func 1507 1508 ! ************************************************************************* 1509 1510 if (present(hyb_mixing )) hyb_mixing =zero 1511 if (present(hyb_mixing_sr)) hyb_mixing_sr=zero 1512 if (present(hyb_range )) hyb_range =zero 1513 1514 do ii = 1, 2 1515 1516 ! Select XC functional 1517 if (present(xc_functionals)) then 1518 xc_func => xc_functionals(ii) 1519 else 1520 xc_func => paw_xc_global(ii) 1521 end if 1522 1523 ! Mixing coefficient for the Fock contribution 1524 if (present(hyb_mixing)) then 1525 if (abs(xc_func%hyb_mixing) > tol8) then 1526 if (abs(hyb_mixing) <= tol8) then 1527 hyb_mixing=xc_func%hyb_mixing 1528 else 1529 msg='Invalid XC functional: contains 2 hybrid exchange functionals!' 1530 MSG_ERROR(msg) 1531 end if 1532 end if 1533 end if 1534 1535 ! Mixing coefficient for the short-range Fock contribution 1536 if (present(hyb_mixing_sr)) then 1537 if (abs(xc_func%hyb_mixing_sr) > tol8) then 1538 if (abs(hyb_mixing_sr) <= tol8) then 1539 hyb_mixing_sr=xc_func%hyb_mixing_sr 1540 else 1541 msg='Invalid XC functional: contains 2 hybrid exchange functionals!' 1542 MSG_ERROR(msg) 1543 end if 1544 end if 1545 end if 1546 1547 ! Range separation 1548 if (present(hyb_range)) then 1549 if (abs(xc_func%hyb_range) > tol8) then 1550 if (abs(hyb_range) <= tol8) then 1551 hyb_range=xc_func%hyb_range 1552 else 1553 msg='Invalid XC functional: contains 2 hybrid exchange functionals!' 1554 MSG_ERROR(msg) 1555 end if 1556 end if 1557 end if 1558 1559 end do 1560 1561 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
830 function libpaw_libxc_getid(xcname) 831 832 833 !This section has been created automatically by the script Abilint (TD). 834 !Do not modify the following lines by hand. 835 #undef ABI_FUNC 836 #define ABI_FUNC 'libpaw_libxc_getid' 837 !End of the abilint section 838 839 implicit none 840 841 !Arguments ------------------------------------ 842 integer :: libpaw_libxc_getid 843 character(len=*),intent(in) :: xcname 844 !Local variables------------------------------- 845 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 846 character(len=256) :: str 847 character(kind=C_CHAR,len=1),target :: name_c(len_trim(xcname)+1) 848 character(kind=C_CHAR,len=1),target :: name_c_xc(len_trim(xcname)-2) 849 type(C_PTR) :: name_c_ptr 850 #endif 851 852 ! ************************************************************************* 853 854 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 855 str=trim(xcname) 856 if (xcname(1:3)=="XC_".or.xcname(1:3)=="xc_") then 857 str=xcname(4:);name_c_xc=char_f_to_c(str) 858 name_c_ptr=c_loc(name_c_xc) 859 else 860 name_c=char_f_to_c(str) 861 name_c_ptr=c_loc(name_c) 862 end if 863 libpaw_libxc_getid=int(xc_functional_get_number(name_c_ptr)) 864 #else 865 libpaw_libxc_getid=-1 866 if (.false.) write(std_out,*) xcname 867 #endif 868 869 end function libpaw_libxc_getid
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 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(libpaw_libxc_type)>, optional argument
XC functionals to initialize
PARENTS
CHILDREN
SOURCE
1185 subroutine libpaw_libxc_getvxc(ndvxc,nd2vxc,npts,nspden,order,rho,exc,vxc,& 1186 & grho2,vxcgr,lrho,vxclrho,tau,vxctau,dvxc,d2vxc,xc_tb09_c,xc_functionals) ! Optional arguments 1187 1188 1189 !This section has been created automatically by the script Abilint (TD). 1190 !Do not modify the following lines by hand. 1191 #undef ABI_FUNC 1192 #define ABI_FUNC 'libpaw_libxc_getvxc' 1193 !End of the abilint section 1194 1195 implicit none 1196 1197 !Arguments ------------------------------------ 1198 integer, intent(in) :: ndvxc,nd2vxc,npts,nspden,order 1199 real(dp),intent(in) :: rho(npts,nspden) 1200 real(dp),intent(out) :: vxc(npts,nspden),exc(npts) 1201 real(dp),intent(in),optional :: grho2(npts,2*min(nspden,2)-1) 1202 real(dp),intent(out),optional :: vxcgr(npts,3) 1203 real(dp),intent(in),optional :: lrho(npts,nspden) 1204 real(dp),intent(out),optional :: vxclrho(npts,nspden) 1205 real(dp),intent(in),optional :: tau(npts,nspden) 1206 real(dp),intent(out),optional :: vxctau(npts,nspden) 1207 real(dp),intent(out),optional :: dvxc(npts,ndvxc) 1208 real(dp),intent(out),optional :: d2vxc(npts,nd2vxc) 1209 real(dp),intent(in),optional :: xc_tb09_c 1210 type(libpaw_libxc_type),intent(inout),optional,target :: xc_functionals(2) 1211 !Local variables ------------------------------- 1212 !scalars 1213 integer :: ii,ipts 1214 logical :: is_gga,is_mgga 1215 real(dp) :: xc_tb09_c_ 1216 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 1217 type(C_PTR) :: rho_c,sigma_c,lrho_c,tau_c 1218 #endif 1219 !arrays 1220 real(dp),target :: rhotmp(nspden),sigma(3),exctmp,vxctmp(nspden),vsigma(3) 1221 real(dp),target :: v2rho2(3),v2rhosigma(6),v2sigma2(6),v3rho3(4) 1222 real(dp),target :: lrhotmp(nspden),tautmp(nspden),vlrho(nspden),vtau(nspden) 1223 type(libpaw_libxc_type),pointer :: xc_funcs(:) 1224 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 1225 type(C_PTR) :: exc_c(2),vxc_c(2),vsigma_c(2) 1226 type(C_PTR) :: v2rho2_c(2),v2rhosigma_c(2),v2sigma2_c(2) 1227 type(C_PTR) :: v3rho3_c(2),vlrho_c(2),vtau_c(2) 1228 #endif 1229 1230 ! ************************************************************************* 1231 1232 if (.not.libpaw_xc_constants_initialized) call libpaw_libxc_constants_load() 1233 1234 !Select XC functional(s) 1235 if (present(xc_functionals)) then 1236 xc_funcs => xc_functionals 1237 else 1238 xc_funcs => paw_xc_global 1239 end if 1240 1241 is_gga =libpaw_libxc_isgga (xc_funcs) 1242 is_mgga=libpaw_libxc_ismgga(xc_funcs) 1243 1244 !Inititalize all output arrays to zero 1245 exc=zero ; vxc=zero 1246 if (present(dvxc)) dvxc=zero 1247 if (present(d2vxc)) d2vxc=zero 1248 if (is_gga.or.is_mgga.and.present(vxcgr)) vxcgr=zero 1249 if (is_mgga.and.present(vxclrho)) vxclrho=zero 1250 if (is_mgga.and.present(vxctau)) vxctau=zero 1251 1252 !Determine which XC outputs can be computed 1253 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 1254 do ii = 1,2 1255 if (xc_funcs(ii)%has_exc) then 1256 exc_c(ii)=c_loc(exctmp) 1257 else 1258 exc_c(ii)=C_NULL_PTR 1259 end if 1260 if (xc_funcs(ii)%has_vxc) then 1261 vxc_c(ii)=c_loc(vxctmp) 1262 vsigma_c(ii)=c_loc(vsigma) 1263 vlrho_c(ii)=c_loc(vlrho) 1264 vtau_c(ii)=c_loc(vtau) 1265 else 1266 vxc_c(ii)=C_NULL_PTR 1267 vsigma_c(ii)=c_NULL_PTR 1268 vlrho_c(ii)=C_NULL_PTR 1269 vtau_c(ii)=C_NULL_PTR 1270 end if 1271 if ((xc_funcs(ii)%has_fxc).and.(order**2>1)) then 1272 v2rho2_c(ii)=c_loc(v2rho2) 1273 v2sigma2_c(ii)=c_loc(v2sigma2) 1274 v2rhosigma_c(ii)=c_loc(v2rhosigma) 1275 else 1276 v2rho2_c(ii)=C_NULL_PTR 1277 v2sigma2_c(ii)=C_NULL_PTR 1278 v2rhosigma_c(ii)=C_NULL_PTR 1279 end if 1280 if ((xc_funcs(ii)%has_kxc).and.(order**2>4)) then 1281 v3rho3_c(ii)=c_loc(v3rho3) 1282 else 1283 v3rho3_c(ii)=C_NULL_PTR 1284 end if 1285 end do 1286 #endif 1287 1288 !Initialize temporary arrays 1289 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 1290 rhotmp=zero ; rho_c=c_loc(rhotmp) 1291 if (is_gga.or.is_mgga) then 1292 sigma=zero ; sigma_c=c_loc(sigma) 1293 end if 1294 if (is_mgga) then 1295 lrhotmp=zero ; lrho_c=c_loc(lrhotmp) 1296 tautmp=zero ; tau_c=c_loc(tautmp) 1297 end if 1298 #endif 1299 1300 !Some mGGA functionals require a special treatment 1301 if (is_mgga) then 1302 !TB09 functional requires the c parameter to be set 1303 xc_tb09_c_=99._dp;if (present(xc_tb09_c)) xc_tb09_c_=xc_tb09_c 1304 call libpaw_libxc_set_tb09(npts,nspden,rho,grho2,xc_tb09_c_,xc_funcs) 1305 end if 1306 1307 !Loop over points 1308 do ipts=1,npts 1309 1310 ! Convert the quantities provided to the ones needed by libxc 1311 if (nspden == 1) then 1312 ! rho_up is passed in the spin-unpolarized case, while the libxc 1313 ! expects the total density 1314 rhotmp(1:nspden) = two*rho(ipts,1:nspden) 1315 else 1316 rhotmp(1:nspden) = rho(ipts,1:nspden) 1317 end if 1318 if (is_gga.or.is_mgga) then 1319 if (nspden==1) then 1320 ! |grho_up|^2 is passed while Libxc needs |grho_tot|^2 1321 sigma(1) = four*grho2(ipts,1) 1322 else 1323 ! |grho_up|^2, |grho_dn|^2, and |grho_tot|^2 are passed 1324 ! while Libxc needs |grho_up|^2, grho_up.grho_dn, and |grho_dn|^2 1325 sigma(1) = grho2(ipts,1) 1326 sigma(2) = (grho2(ipts,3) - grho2(ipts,1) - grho2(ipts,2))/two 1327 sigma(3) = grho2(ipts,2) 1328 end if 1329 end if 1330 if (is_mgga) then 1331 if (nspden==1) then 1332 lrhotmp(1:nspden) = two*lrho(ipts,1:nspden) 1333 tautmp(1:nspden) = two*tau(ipts,1:nspden) 1334 else 1335 lrhotmp(1:nspden) = lrho(ipts,1:nspden) 1336 tautmp(1:nspden) = tau(ipts,1:nspden) 1337 end if 1338 end if 1339 1340 ! Loop over functionals 1341 do ii = 1,2 1342 if (xc_funcs(ii)%id==0) cycle 1343 1344 ! Get the potential (and possibly the energy) 1345 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 1346 exctmp=zero ; vxctmp=zero 1347 ! ===== LDA ===== 1348 if (xc_funcs(ii)%family==LIBPAW_XC_FAMILY_LDA) then 1349 exctmp=zero ; vxctmp=zero ; v2rho2=zero ; v3rho3=zero 1350 call xc_lda(xc_funcs(ii)%conf,1,rho_c, & 1351 & exc_c(ii),vxc_c(ii),v2rho2_c(ii),v3rho3_c(ii)) 1352 ! ===== GGA ===== 1353 else if (xc_funcs(ii)%family==LIBPAW_XC_FAMILY_GGA.or. & 1354 & xc_funcs(ii)%family==LIBPAW_XC_FAMILY_HYB_GGA) then 1355 exctmp=zero ; vxctmp=zero ; vsigma=zero 1356 v2rho2=zero ; v2sigma2=zero ; v2rhosigma=zero 1357 call xc_gga(xc_funcs(ii)%conf,1,rho_c,sigma_c, & 1358 & exc_c(ii),vxc_c(ii),vsigma_c(ii), & 1359 & v2rho2_c(ii),v2rhosigma_c(ii),v2sigma2_c(ii), & 1360 & C_NULL_PTR,C_NULL_PTR,C_NULL_PTR,C_NULL_PTR) 1361 ! ===== mGGA ===== 1362 else if (xc_funcs(ii)%family==LIBPAW_XC_FAMILY_MGGA) then 1363 exctmp=zero ; vxctmp=zero ; vsigma=zero ; vlrho=zero ; vtau=zero 1364 call xc_mgga(xc_funcs(ii)%conf,1,rho_c,sigma_c,lrho_c,tau_c, & 1365 & exc_c(ii),vxc_c(ii),vsigma_c(ii),vlrho_c(ii),vtau_c(ii), & 1366 & C_NULL_PTR,C_NULL_PTR,C_NULL_PTR,C_NULL_PTR,C_NULL_PTR, & 1367 & C_NULL_PTR,C_NULL_PTR,C_NULL_PTR,C_NULL_PTR,C_NULL_PTR) 1368 end if 1369 #endif 1370 1371 exc(ipts) = exc(ipts) + exctmp 1372 vxc(ipts,1:nspden) = vxc(ipts,1:nspden) + vxctmp(1:nspden) 1373 1374 ! Deal with fxc and kxc 1375 if (order**2>1) then 1376 ! ----- LDA ----- 1377 if (xc_funcs(ii)%family==LIBPAW_XC_FAMILY_LDA) then 1378 if (nspden==1) then 1379 if(order>=2) then 1380 dvxc(ipts,1)=dvxc(ipts,1)+v2rho2(1) 1381 if(order==3) then 1382 d2vxc(ipts,1)=d2vxc(ipts,1)+v3rho3(1) 1383 endif 1384 else 1385 dvxc(ipts,1)=dvxc(ipts,1)+v2rho2(1) 1386 dvxc(ipts,2)=dvxc(ipts,2)+v2rho2(1) 1387 endif 1388 else 1389 dvxc(ipts,1)=dvxc(ipts,1)+v2rho2(1) 1390 dvxc(ipts,2)=dvxc(ipts,2)+v2rho2(2) 1391 dvxc(ipts,3)=dvxc(ipts,3)+v2rho2(3) 1392 if(order==3) then 1393 d2vxc(ipts,1)=d2vxc(ipts,1)+v3rho3(1) 1394 d2vxc(ipts,2)=d2vxc(ipts,2)+v3rho3(2) 1395 d2vxc(ipts,3)=d2vxc(ipts,3)+v3rho3(3) 1396 d2vxc(ipts,4)=d2vxc(ipts,4)+v3rho3(4) 1397 endif 1398 endif 1399 ! ----- GGA ----- 1400 else if (xc_funcs(ii)%family==LIBPAW_XC_FAMILY_GGA.or. & 1401 & xc_funcs(ii)%family==LIBPAW_XC_FAMILY_HYB_GGA) then 1402 if (xc_funcs(ii)%kind==LIBPAW_XC_EXCHANGE) then 1403 if (nspden==1) then 1404 dvxc(ipts,1)=v2rho2(1)*two 1405 dvxc(ipts,2)=dvxc(ipts,1) 1406 dvxc(ipts,3)=two*two*vsigma(1) 1407 dvxc(ipts,4)=dvxc(ipts,3) 1408 dvxc(ipts,5)=four*two*v2rhosigma(1) 1409 dvxc(ipts,6)=dvxc(ipts,5) 1410 dvxc(ipts,7)=two*four*four*v2sigma2(1) 1411 dvxc(ipts,8)=dvxc(ipts,7) 1412 else 1413 dvxc(ipts,1)=v2rho2(1) 1414 dvxc(ipts,2)=v2rho2(3) 1415 dvxc(ipts,3)=two*vsigma(1) 1416 dvxc(ipts,4)=two*vsigma(3) 1417 dvxc(ipts,5)=two*v2rhosigma(1) 1418 dvxc(ipts,6)=two*v2rhosigma(6) 1419 dvxc(ipts,7)=four*v2sigma2(1) 1420 dvxc(ipts,8)=four*v2sigma2(6) 1421 end if 1422 else if (xc_funcs(ii)%kind==LIBPAW_XC_CORRELATION) then 1423 if (nspden==1) then 1424 dvxc(ipts,9)=v2rho2(1) 1425 dvxc(ipts,10)=dvxc(ipts,9) 1426 dvxc(ipts,11)=dvxc(ipts,9) 1427 dvxc(ipts,12)=two*vsigma(1) 1428 dvxc(ipts,13)=two*v2rhosigma(1) 1429 dvxc(ipts,14)=dvxc(ipts,13) 1430 dvxc(ipts,15)=four*v2sigma2(1) 1431 else 1432 dvxc(ipts,9)=v2rho2(1) 1433 dvxc(ipts,10)=v2rho2(2) 1434 dvxc(ipts,11)=v2rho2(3) 1435 dvxc(ipts,12)=two*vsigma(1) 1436 dvxc(ipts,13)=two*v2rhosigma(1) 1437 dvxc(ipts,14)=two*v2rhosigma(6) 1438 dvxc(ipts,15)=four*v2sigma2(1) 1439 end if 1440 end if 1441 end if 1442 end if 1443 1444 ! Convert the quantities returned by Libxc 1445 if (is_gga.or.is_mgga) then 1446 if (nspden==1) then 1447 vxcgr(ipts,3) = vxcgr(ipts,3) + vsigma(1)*two 1448 else 1449 vxcgr(ipts,1) = vxcgr(ipts,1) + two*vsigma(1) - vsigma(2) 1450 vxcgr(ipts,2) = vxcgr(ipts,2) + two*vsigma(3) - vsigma(2) 1451 vxcgr(ipts,3) = vxcgr(ipts,3) + vsigma(2) 1452 end if 1453 end if 1454 if (is_mgga) then 1455 vxclrho(ipts,1:nspden) = vxclrho(ipts,1:nspden) + vlrho(1:nspden) 1456 vxctau(ipts,1:nspden) = vxctau(ipts,1:nspden) + vtau(1:nspden) 1457 end if 1458 1459 end do ! ii 1460 end do ! ipts 1461 1462 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, 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
1696 function libpaw_libxc_gga_from_hybrid(gga_id,hybrid_id,xc_functionals) 1697 1698 1699 !This section has been created automatically by the script Abilint (TD). 1700 !Do not modify the following lines by hand. 1701 #undef ABI_FUNC 1702 #define ABI_FUNC 'libpaw_libxc_gga_from_hybrid' 1703 !End of the abilint section 1704 1705 implicit none 1706 1707 !Arguments ------------------------------------ 1708 !scalars 1709 integer,intent(in),optional :: hybrid_id 1710 logical :: libpaw_libxc_gga_from_hybrid 1711 !arrays 1712 integer,intent(out),optional :: gga_id(2) 1713 type(libpaw_libxc_type),intent(inout),optional,target :: xc_functionals(2) 1714 !Local variables ------------------------------- 1715 !scalars 1716 integer :: family,ii 1717 character(len=100) :: c_name,x_name,msg 1718 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 1719 character(len=100) :: xc_name 1720 character(kind=C_CHAR,len=1),pointer :: strg_c 1721 #endif 1722 !arrays 1723 integer :: trial_id(2) 1724 1725 ! ************************************************************************* 1726 1727 libpaw_libxc_gga_from_hybrid=.false. 1728 1729 if (present(hybrid_id)) then 1730 trial_id(1)=hybrid_id 1731 trial_id(2)=0 1732 else if (present(xc_functionals)) then 1733 trial_id(1)=xc_functionals(1)%id 1734 trial_id(2)=xc_functionals(2)%id 1735 else 1736 trial_id(1)=paw_xc_global(1)%id 1737 trial_id(2)=paw_xc_global(2)%id 1738 end if 1739 1740 c_name="unknown" ; x_name="unknown" 1741 1742 do ii = 1, 2 1743 1744 if (trial_id(ii)==0) cycle 1745 family=libpaw_libxc_family_from_id(trial_id(ii)) 1746 if (family/=LIBPAW_XC_FAMILY_HYB_GGA.and.family/=LIBPAW_XC_FAMILY_HYB_MGGA) cycle 1747 1748 if (libpaw_libxc_gga_from_hybrid) then 1749 msg='Invalid XC functional: contains 2 hybrid functionals!' 1750 MSG_ERROR(msg) 1751 end if 1752 1753 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 1754 1755 call c_f_pointer(xc_functional_get_name(trial_id(ii)),strg_c) 1756 call char_c_to_f(strg_c,xc_name) 1757 1758 ! AVAILABLE FUNCTIONALS 1759 1760 ! ===== PBE0 ===== 1761 if (xc_name=="hyb_gga_xc_pbeh" .or. & 1762 & xc_name=="hyb_gga_xc_pbe0_13") then 1763 c_name="GGA_C_PBE" 1764 x_name="GGA_X_PBE" 1765 libpaw_libxc_gga_from_hybrid=.true. 1766 1767 ! ===== HSE ===== 1768 else if (xc_name=="hyb_gga_xc_hse03" .or. & 1769 & xc_name=="hyb_gga_xc_hse06" ) then 1770 c_name="GGA_C_PBE" 1771 x_name="GGA_X_PBE" 1772 libpaw_libxc_gga_from_hybrid=.true. 1773 end if 1774 1775 #endif 1776 1777 enddo ! ii 1778 1779 if (present(gga_id)) then 1780 if (libpaw_libxc_gga_from_hybrid) then 1781 gga_id(1)=libpaw_libxc_getid(c_name) 1782 gga_id(2)=libpaw_libxc_getid(x_name) 1783 else 1784 gga_id(:)=-1 1785 end if 1786 end if 1787 1788 end function libpaw_libxc_gga_from_hybrid
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 functional provides Kxc or not (fxc in the libXC convention)
INPUTS
[xc_functionals(2)]=<type(libpaw_libxc_type)>, optional argument
XC functionals to initialize
SOURCE
1068 function libpaw_libxc_has_kxc(xc_functionals) 1069 1070 1071 !This section has been created automatically by the script Abilint (TD). 1072 !Do not modify the following lines by hand. 1073 #undef ABI_FUNC 1074 #define ABI_FUNC 'libpaw_libxc_has_kxc' 1075 !End of the abilint section 1076 1077 implicit none 1078 1079 !Arguments ------------------------------------ 1080 logical :: libpaw_libxc_has_kxc 1081 type(libpaw_libxc_type),intent(in),optional,target :: xc_functionals(2) 1082 !Local variables------------------------------- 1083 integer :: ii 1084 1085 ! ************************************************************************* 1086 1087 libpaw_libxc_has_kxc=.true. 1088 1089 do ii=1,2 1090 if (present(xc_functionals)) then 1091 if (.not.xc_functionals(ii)%has_fxc) libpaw_libxc_has_kxc=.false. 1092 else 1093 if (.not.paw_xc_global(ii)%has_fxc) libpaw_libxc_has_kxc=.false. 1094 end if 1095 end do 1096 1097 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 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
SIDE EFFECTS
[xc_functionals(2)]=<type(libpaw_libxc_type)>, optional argument
XC functionals to initialize
PARENTS
CHILDREN
SOURCE
483 subroutine libpaw_libxc_init(ixc,nspden,xc_functionals) 484 485 486 !This section has been created automatically by the script Abilint (TD). 487 !Do not modify the following lines by hand. 488 #undef ABI_FUNC 489 #define ABI_FUNC 'libpaw_libxc_init' 490 !End of the abilint section 491 492 implicit none 493 494 !Arguments ------------------------------------ 495 integer, intent(in) :: nspden 496 integer, intent(in) :: ixc 497 type(libpaw_libxc_type),intent(inout),optional,target :: xc_functionals(2) 498 !Local variables------------------------------- 499 integer :: ii,nspden_eff 500 character(len=500) :: msg 501 type(libpaw_libxc_type),pointer :: xc_func 502 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 503 integer :: flags 504 integer(C_INT) :: func_id_c,iref_c,nspin_c,success_c 505 real(C_DOUBLE) :: alpha_c,beta_c,omega_c 506 character(kind=C_CHAR,len=1),pointer :: strg_c 507 type(C_PTR) :: func_ptr_c 508 #endif 509 510 ! ************************************************************************* 511 512 !Check libXC 513 if (.not.libpaw_libxc_check(stop_if_error=.true.)) return 514 if (.not.libpaw_xc_constants_initialized) call libpaw_libxc_constants_load() 515 516 nspden_eff=min(nspden,2) 517 518 !Select XC functional(s) identifiers 519 if (present(xc_functionals)) then 520 xc_functionals(1)%id = -ixc/1000 521 xc_functionals(2)%id = -ixc + (ixc/1000)*1000 522 else 523 paw_xc_global(1)%id = -ixc/1000 524 paw_xc_global(2)%id = -ixc + (ixc/1000)*1000 525 end if 526 527 do ii = 1,2 528 529 ! Select XC functional 530 if (present(xc_functionals)) then 531 xc_func => xc_functionals(ii) 532 else 533 xc_func => paw_xc_global(ii) 534 end if 535 536 xc_func%abi_ixc=ixc !Save abinit value for reference 537 538 xc_func%family=LIBPAW_XC_FAMILY_UNKNOWN 539 xc_func%kind=-1 540 xc_func%nspin=nspden_eff 541 xc_func%has_exc=.false. 542 xc_func%has_vxc=.false. 543 xc_func%has_fxc=.false. 544 xc_func%has_kxc=.false. 545 xc_func%hyb_mixing=zero 546 xc_func%hyb_mixing_sr=zero 547 xc_func%hyb_range=zero 548 549 if (xc_func%id==0) cycle 550 551 ! Get XC functional family 552 xc_func%family=libpaw_libxc_family_from_id(xc_func%id) 553 if (xc_func%family/=LIBPAW_XC_FAMILY_LDA.and. & 554 & xc_func%family/=LIBPAW_XC_FAMILY_GGA.and. & 555 & xc_func%family/=LIBPAW_XC_FAMILY_HYB_GGA.and. & 556 & xc_func%family/=LIBPAW_XC_FAMILY_MGGA) then 557 write(msg, '(a,i8,2a,i8,6a)' )& 558 & 'Invalid IXC = ',ixc,ch10,& 559 & 'The LibXC functional family ',xc_func%family,& 560 & 'is currently unsupported by LibPAW',ch10,& 561 & '(-1 means the family is unknown to the LibXC itself)',ch10,& 562 & 'Please consult the LibXC documentation',ch10 563 MSG_ERROR(msg) 564 end if 565 566 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 567 568 ! Allocate functional 569 func_ptr_c=libpaw_xc_func_type_malloc() 570 call c_f_pointer(func_ptr_c,xc_func%conf) 571 572 ! Initialize functional 573 func_id_c=int(xc_func%id,kind=C_INT) 574 nspin_c=int(nspden_eff,kind=C_INT) 575 success_c=xc_func_init(xc_func%conf,func_id_c,nspin_c) 576 if (success_c/=0) then 577 msg='Error in libXC functional initialization!' 578 MSG_ERROR(msg) 579 end if 580 581 ! Special treatment for LDA_C_XALPHA functional 582 if (xc_func%id==libpaw_libxc_getid('XC_LDA_C_XALPHA')) then 583 alpha_c=real(zero,kind=C_DOUBLE) 584 call xc_lda_c_xalpha_set_params(xc_func%conf,alpha_c); 585 end if 586 587 ! Get functional kind 588 xc_func%kind=int(libpaw_xc_get_info_kind(xc_func%conf)) 589 590 ! Get functional flags 591 flags=int(libpaw_xc_get_info_flags(xc_func%conf)) 592 xc_func%has_exc=(iand(flags,LIBPAW_XC_FLAGS_HAVE_EXC)>0) 593 xc_func%has_vxc=(iand(flags,LIBPAW_XC_FLAGS_HAVE_VXC)>0) 594 xc_func%has_fxc=(iand(flags,LIBPAW_XC_FLAGS_HAVE_FXC)>0) 595 xc_func%has_kxc=(iand(flags,LIBPAW_XC_FLAGS_HAVE_KXC)>0) 596 597 ! Retrieve parameters for hybrid functionals 598 call xc_hyb_cam_coef(xc_func%conf,omega_c,alpha_c,beta_c) 599 xc_func%hyb_mixing=real(alpha_c,kind=dp) 600 xc_func%hyb_mixing_sr=real(beta_c,kind=dp) 601 xc_func%hyb_range=real(omega_c,kind=dp) 602 603 ! Dump functional information 604 call c_f_pointer(libpaw_xc_get_info_name(xc_func%conf),strg_c) 605 call char_c_to_f(strg_c,msg) 606 call wrtout(std_out,msg,'COLL') 607 iref_c=0 608 do while (iref_c>=0) 609 call c_f_pointer(libpaw_xc_get_info_refs(xc_func%conf,iref_c),strg_c) 610 if (associated(strg_c)) then 611 call char_c_to_f(strg_c,msg) 612 call wrtout(std_out,msg,'COLL') 613 iref_c=iref_c+1 614 else 615 iref_c=-1 616 end if 617 end do 618 619 #endif 620 621 end do 622 623 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 functional is hybrid or not
INPUTS
[xc_functionals(2)]=<type(libpaw_libxc_type)>, optional argument
XC functionals to initialize
SOURCE
1021 function libpaw_libxc_is_hybrid(xc_functionals) 1022 1023 1024 !This section has been created automatically by the script Abilint (TD). 1025 !Do not modify the following lines by hand. 1026 #undef ABI_FUNC 1027 #define ABI_FUNC 'libpaw_libxc_is_hybrid' 1028 !End of the abilint section 1029 1030 implicit none 1031 1032 !Arguments ------------------------------------ 1033 logical :: libpaw_libxc_is_hybrid 1034 type(libpaw_libxc_type),intent(in),optional :: xc_functionals(2) 1035 1036 ! ************************************************************************* 1037 1038 libpaw_libxc_is_hybrid = .false. 1039 if (.not.libpaw_xc_constants_initialized) call libpaw_libxc_constants_load() 1040 1041 if (present(xc_functionals)) then 1042 libpaw_libxc_is_hybrid=(any(xc_functionals%family==LIBPAW_XC_FAMILY_HYB_GGA) .or. & 1043 & any(xc_functionals%family==LIBPAW_XC_FAMILY_HYB_MGGA)) 1044 else 1045 libpaw_libxc_is_hybrid=(any(paw_xc_global%family==LIBPAW_XC_FAMILY_HYB_GGA) .or. & 1046 & any(paw_xc_global%family==LIBPAW_XC_FAMILY_HYB_MGGA)) 1047 end if 1048 1049 end function libpaw_libxc_is_hybrid
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 functional is a GGA or not
INPUTS
[xc_functionals(2)]=<type(libpaw_libxc_type)>, optional argument
XC functionals to initialize
SOURCE
929 function libpaw_libxc_isgga(xc_functionals) 930 931 932 !This section has been created automatically by the script Abilint (TD). 933 !Do not modify the following lines by hand. 934 #undef ABI_FUNC 935 #define ABI_FUNC 'libpaw_libxc_isgga' 936 !End of the abilint section 937 938 implicit none 939 940 !Arguments ------------------------------------ 941 logical :: libpaw_libxc_isgga 942 type(libpaw_libxc_type),intent(in),optional :: xc_functionals(2) 943 944 ! ************************************************************************* 945 946 libpaw_libxc_isgga = .false. 947 if (.not.libpaw_xc_constants_initialized) call libpaw_libxc_constants_load() 948 949 if (present(xc_functionals)) then 950 libpaw_libxc_isgga=(any(xc_functionals%family==LIBPAW_XC_FAMILY_GGA) .or. & 951 & any(xc_functionals%family==LIBPAW_XC_FAMILY_HYB_GGA)) 952 else 953 libpaw_libxc_isgga=(any(paw_xc_global%family==LIBPAW_XC_FAMILY_GGA) .or. & 954 & any(paw_xc_global%family==LIBPAW_XC_FAMILY_HYB_GGA)) 955 end if 956 957 end function libpaw_libxc_isgga
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 functional is a Meta-GGA or not
INPUTS
[xc_functionals(2)]=<type(libpaw_libxc_type)>, optional argument
XC functionals to initialize
SOURCE
976 function libpaw_libxc_ismgga(xc_functionals) 977 978 979 !This section has been created automatically by the script Abilint (TD). 980 !Do not modify the following lines by hand. 981 #undef ABI_FUNC 982 #define ABI_FUNC 'libpaw_libxc_ismgga' 983 !End of the abilint section 984 985 implicit none 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)) 998 else 999 libpaw_libxc_ismgga =(any(paw_xc_global%family==LIBPAW_XC_FAMILY_MGGA)) 1000 end if 1001 1002 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
887 function libpaw_libxc_ixc(xc_functionals) 888 889 890 !This section has been created automatically by the script Abilint (TD). 891 !Do not modify the following lines by hand. 892 #undef ABI_FUNC 893 #define ABI_FUNC 'libpaw_libxc_ixc' 894 !End of the abilint section 895 896 implicit none 897 898 !Arguments ------------------------------------ 899 integer :: libpaw_libxc_ixc 900 type(libpaw_libxc_type),intent(in),optional :: xc_functionals(2) 901 902 ! ************************************************************************* 903 904 if (present(xc_functionals)) then 905 libpaw_libxc_ixc=xc_functionals(1)%abi_ixc 906 else 907 libpaw_libxc_ixc=paw_xc_global(1)%abi_ixc 908 end if 909 910 end function libpaw_libxc_ixc
m_libpaw_libxc_funcs/libpaw_libxc_nspin [ Functions ]
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NAME
libpaw_libxc_nspin
FUNCTION
Returns the number of spin components for the XC functionals
INPUTS
[xc_functionals(2)]=<type(libpaw_libxc_type)>, optional argument
XC functionals to initialize
SOURCE
1115 function libpaw_libxc_nspin(xc_functionals) 1116 1117 1118 !This section has been created automatically by the script Abilint (TD). 1119 !Do not modify the following lines by hand. 1120 #undef ABI_FUNC 1121 #define ABI_FUNC 'libpaw_libxc_nspin' 1122 !End of the abilint section 1123 1124 implicit none 1125 1126 !Arguments ------------------------------------ 1127 integer :: libpaw_libxc_nspin 1128 type(libpaw_libxc_type),intent(in),optional :: xc_functionals(2) 1129 1130 ! ************************************************************************* 1131 1132 libpaw_libxc_nspin = 1 1133 1134 if (present(xc_functionals)) then 1135 if (any(xc_functionals%nspin==2)) libpaw_libxc_nspin=2 1136 else 1137 if (any(paw_xc_global%nspin==2)) libpaw_libxc_nspin=2 1138 end if 1139 1140 end function libpaw_libxc_nspin
m_libpaw_libxc_funcs/libpaw_libxc_set_tb09 [ Functions ]
[ Top ] [ m_libpaw_libxc_funcs ] [ Functions ]
NAME
libpaw_libxc_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(libpaw_libxc_type)>, optional argument
XC functionals to initialize
PARENTS
m_libpaw_libxc
CHILDREN
SOURCE
1821 subroutine libpaw_libxc_set_tb09(npts,nspden,rho,grho2,xc_tb09_c,xc_functionals) 1822 1823 1824 !This section has been created automatically by the script Abilint (TD). 1825 !Do not modify the following lines by hand. 1826 #undef ABI_FUNC 1827 #define ABI_FUNC 'libpaw_libxc_set_tb09' 1828 !End of the abilint section 1829 1830 implicit none 1831 1832 !Arguments ------------------------------------ 1833 integer, intent(in) :: npts,nspden 1834 real(dp),intent(in) :: rho(npts,nspden),grho2(npts,2*min(nspden,2)-1) 1835 real(dp),intent(in) :: xc_tb09_c 1836 type(libpaw_libxc_type),intent(inout),optional,target :: xc_functionals(2) 1837 !Local variables ------------------------------- 1838 !scalars 1839 integer :: ii,ipts 1840 logical :: is_mgga_tb09 1841 real(dp) :: cc 1842 character(len=500) :: msg 1843 !arrays 1844 type(libpaw_libxc_type),pointer :: xc_funcs(:) 1845 real(dp),allocatable :: gnon(:) 1846 1847 ! ************************************************************************* 1848 1849 if (.not.libpaw_xc_constants_initialized) call libpaw_libxc_constants_load() 1850 1851 !Select XC functional(s) 1852 if (present(xc_functionals)) then 1853 xc_funcs => xc_functionals 1854 else 1855 xc_funcs => paw_xc_global 1856 end if 1857 1858 is_mgga_tb09=(any(xc_funcs%id==libpaw_libxc_getid('XC_MGGA_X_TB09'))) 1859 1860 if (is_mgga_tb09) then 1861 1862 ! C is fixed by the user 1863 if (abs(xc_tb09_c-99._dp)>tol12) then 1864 cc=xc_tb09_c 1865 write(msg,'(2a,f9.6)' ) ch10,& 1866 & 'In the mGGA functional TB09, c is fixed by the user and is equal to ',cc 1867 call wrtout(std_out,msg,'COLL') 1868 1869 ! C is computed 1870 else 1871 LIBPAW_ALLOCATE(gnon,(npts)) 1872 do ipts=1,npts 1873 if (sum(rho(ipts,:))<=1e-7_dp) then 1874 gnon(ipts)=zero 1875 else 1876 if (nspden==1) then 1877 gnon(ipts)=sqrt(grho2(ipts,1))/rho(ipts,1) 1878 else 1879 gnon(ipts)=sqrt(grho2(ipts,3))/sum(rho(ipts,:)) 1880 end if 1881 end if 1882 end do 1883 cc= -0.012_dp + 1.023_dp*sqrt(sum(gnon)/npts) 1884 LIBPAW_DEALLOCATE(gnon) 1885 write(msg,'(2a,f9.6)' ) ch10,'In the mGGA functional TB09, c = ',cc 1886 call wrtout(std_out,msg,'COLL') 1887 end if 1888 1889 ! Set c in XC data structure 1890 do ii=1,2 1891 if (xc_funcs(ii)%id==libpaw_libxc_getid('XC_MGGA_X_TB09')) then 1892 #if defined LIBPAW_HAVE_LIBXC && defined LIBPAW_ISO_C_BINDING 1893 call xc_mgga_x_tb09_set_params(xc_funcs(ii)%conf,cc) 1894 #endif 1895 end if 1896 end do 1897 end if 1898 1899 end subroutine libpaw_libxc_set_tb09