TABLE OF CONTENTS
ABINIT/m_pawang [ Modules ]
NAME
m_pawang
FUNCTION
This module contains the definition of the pawang_type structured datatype, as well as related functions and methods. pawang_type variables define ANGular mesh discretization of PAW augmentation regions and related data.
COPYRIGHT
Copyright (C) 2013-2024 ABINIT group (MT, FJ, BA) 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
FOR DEVELOPPERS: in order to preserve the portability of libPAW library, please consult ~abinit/src/??_libpaw/libpaw-coding-rules.txt
SOURCE
23 #include "libpaw.h" 24 25 MODULE m_pawang 26 27 USE_DEFS 28 USE_MSG_HANDLING 29 USE_MPI_WRAPPERS 30 USE_MEMORY_PROFILING 31 32 use m_paw_sphharm, only : initylmr, ylm_angular_mesh, mat_mlms2jmj, mat_slm2ylm, & 33 & lsylm, realgaunt, nablarealgaunt 34 35 implicit none 36 37 private 38 39 !Public procedures. 40 public :: pawang_init ! Constructor 41 public :: pawang_free ! Free memory
m_pawang/pawang_free [ Functions ]
[ Top ] [ m_pawang ] [ Functions ]
NAME
pawang_free
FUNCTION
Free all dynamic memory and reset all flags stored in a pawang datastructure
SIDE EFFECTS
Pawang <type(pawang_type)>=ANGular mesh discretization and related data
SOURCE
311 subroutine pawang_free(Pawang) 312 313 !Arguments ------------------------------------ 314 !scalars 315 type(Pawang_type),intent(inout) :: Pawang 316 317 ! ************************************************************************* 318 319 !@Pawang_type 320 if (allocated(pawang%angwgth)) then 321 LIBPAW_DEALLOCATE(pawang%angwgth) 322 end if 323 if (allocated(pawang%anginit)) then 324 LIBPAW_DEALLOCATE(pawang%anginit) 325 end if 326 if (allocated(pawang%zarot)) then 327 LIBPAW_DEALLOCATE(pawang%zarot) 328 end if 329 if (allocated(pawang%gntselect)) then 330 LIBPAW_DEALLOCATE(pawang%gntselect) 331 end if 332 if (allocated(pawang%nablagntselect)) then 333 LIBPAW_DEALLOCATE(pawang%nablagntselect) 334 end if 335 if (allocated(pawang%realgnt)) then 336 LIBPAW_DEALLOCATE(pawang%realgnt) 337 end if 338 if (allocated(pawang%nablarealgnt)) then 339 LIBPAW_DEALLOCATE(pawang%nablarealgnt) 340 end if 341 if (allocated(pawang%ylmr)) then 342 LIBPAW_DEALLOCATE(pawang%ylmr) 343 end if 344 if (allocated(pawang%ylmrgr)) then 345 LIBPAW_DEALLOCATE(pawang%ylmrgr) 346 end if 347 if (allocated(pawang%ls_ylm)) then 348 LIBPAW_DEALLOCATE(pawang%ls_ylm) 349 end if 350 351 pawang%angl_size =0 352 pawang%ylm_size =0 353 pawang%use_ls_ylm=0 354 pawang%l_max=-1 355 pawang%l_size_max=-1 356 pawang%gnt_option=-1 357 pawang%nabgnt_option=-1 358 pawang%ngnt=0 359 360 end subroutine pawang_free
m_pawang/pawang_init [ Functions ]
[ Top ] [ m_pawang ] [ Functions ]
NAME
pawang_init
FUNCTION
Initialize a pawang datastructure
INPUTS
gnt_option=flag activated if pawang%gntselect and pawang%realgnt have to be allocated
also determine the size of these pointers
nabgnt_option=flag activated if pawang%nablagntselect and pawang%nablarealgnt have to be allocated
lmax=maximum value of angular momentum l
nphi,ntheta=dimensions of paw angular mesh
nsym=number of symetries
ngrad2_ylm=order of spherical harmonics gradients to be stored (0, 1 or 2)
use_angular_grid=flag activated if angular grid data have to be allocated
(pawang%angwgth, pawang%anginit)
use_ylm=flag activated if spherical harmonics have to be allocated and computed
(pawang%ylmr, pawang%ylmrgr)
use_ls_ylm=flag activated if LS operator has to be allocated and computed
(pawang%ls_ylm)
OUTPUT
Pawang <type(pawang_type)>=ANGular mesh discretization and related data
SOURCE
190 subroutine pawang_init(Pawang,gnt_option,nabgnt_option,lmax,nphi,ntheta,nsym,ngrad2_ylm,& 191 & use_angular_grid,use_ylm,use_ls_ylm) 192 193 !Arguments ------------------------------------ 194 !scalars 195 integer,intent(in) :: gnt_option,nabgnt_option,lmax,nphi,nsym,ntheta,ngrad2_ylm 196 integer,intent(in) :: use_angular_grid,use_ylm,use_ls_ylm 197 type(Pawang_type),intent(inout) :: Pawang 198 199 !Local variables------------------------------- 200 !scalars 201 integer :: ll,sz1,sz2 202 !arrays 203 real(dp),allocatable :: rgnt_tmp(:) 204 real(dp),allocatable :: nablargnt_tmp(:) 205 206 ! ************************************************************************* 207 208 !@Pawang_type 209 210 Pawang%l_max=lmax+1 211 Pawang%l_size_max=2*Pawang%l_max-1 212 Pawang%nsym=nsym 213 214 if (use_angular_grid==1) then 215 Pawang%nphi=nphi 216 Pawang%ntheta=ntheta 217 call ylm_angular_mesh(Pawang%ntheta,Pawang%nphi,Pawang%angl_size,Pawang%anginit,Pawang%angwgth) 218 else 219 Pawang%nphi=0 220 Pawang%ntheta=0 221 Pawang%angl_size=0 222 end if 223 224 if (use_ylm>0.and.Pawang%angl_size>0) then 225 ll=Pawang%l_size_max+1 226 Pawang%ylm_size=ll**2 227 LIBPAW_ALLOCATE(Pawang%ylmr,(Pawang%ylm_size,Pawang%angl_size)) 228 if (ngrad2_ylm==2) then 229 LIBPAW_ALLOCATE(pawang%ylmrgr,(9,Pawang%ylm_size,Pawang%angl_size)) 230 call initylmr(ll,0,pawang%angl_size,pawang%angwgth,3,pawang%anginit,pawang%ylmr,& 231 & ylmr_gr=pawang%ylmrgr) 232 else if (ngrad2_ylm==1) then 233 LIBPAW_ALLOCATE(Pawang%ylmrgr,(3,Pawang%ylm_size,Pawang%angl_size)) 234 call initylmr(ll,0,pawang%angl_size,pawang%angwgth,2,pawang%anginit,pawang%ylmr,& 235 & ylmr_gr=pawang%ylmrgr) 236 else 237 call initylmr(ll,0,pawang%angl_size,pawang%angwgth,1,pawang%anginit,pawang%ylmr) 238 end if 239 else 240 Pawang%ylm_size=0 241 end if 242 243 Pawang%gnt_option=gnt_option 244 if (Pawang%gnt_option==1.or.Pawang%gnt_option==2) then 245 if (Pawang%gnt_option==1) then 246 sz1=(Pawang%l_size_max)**2 247 sz2=((Pawang%l_max**2)*(Pawang%l_max**2+1))/2 248 LIBPAW_ALLOCATE(rgnt_tmp,(sz1*sz2)) 249 LIBPAW_ALLOCATE(pawang%gntselect,(sz1,sz2)) 250 call realgaunt(Pawang%l_max,Pawang%ngnt,Pawang%gntselect,rgnt_tmp) 251 else if (Pawang%gnt_option==2) then 252 sz1=(2*Pawang%l_size_max-1)**2 253 sz2=((Pawang%l_size_max)**2*(Pawang%l_size_max**2+1))/2 254 LIBPAW_ALLOCATE(rgnt_tmp,(sz1*sz2)) 255 LIBPAW_ALLOCATE(pawang%gntselect,(sz1,sz2)) 256 call realgaunt(Pawang%l_size_max,Pawang%ngnt,Pawang%gntselect,rgnt_tmp) 257 end if 258 if (allocated(pawang%realgnt)) then 259 LIBPAW_DEALLOCATE(pawang%realgnt) 260 end if 261 LIBPAW_ALLOCATE(Pawang%realgnt,(Pawang%ngnt)) 262 Pawang%realgnt(1:Pawang%ngnt)=rgnt_tmp(1:Pawang%ngnt) 263 LIBPAW_DEALLOCATE(rgnt_tmp) 264 end if 265 266 Pawang%nabgnt_option=nabgnt_option 267 if (Pawang%nabgnt_option==1) then 268 sz1=(Pawang%l_size_max)**2 269 sz2=(Pawang%l_max)**2 270 LIBPAW_ALLOCATE(nablargnt_tmp,(sz1*sz2*sz2)) 271 LIBPAW_ALLOCATE(pawang%nablagntselect,(sz1,sz2,sz2)) 272 call nablarealgaunt(pawang%l_size_max,pawang%l_max, & 273 & pawang%nnablagnt,pawang%nablagntselect,nablargnt_tmp) 274 if (allocated(pawang%nablarealgnt)) then 275 LIBPAW_DEALLOCATE(pawang%nablarealgnt) 276 end if 277 LIBPAW_ALLOCATE(pawang%nablarealgnt,(pawang%nnablagnt)) 278 Pawang%nablarealgnt(1:Pawang%nnablagnt)=nablargnt_tmp(1:Pawang%nnablagnt) 279 LIBPAW_DEALLOCATE(nablargnt_tmp) 280 end if 281 282 Pawang%use_ls_ylm=use_ls_ylm 283 if (use_ls_ylm>0) then 284 LIBPAW_ALLOCATE(pawang%ls_ylm,(2,Pawang%l_max**2*(Pawang%l_max**2+1)/2,2)) 285 call lsylm(pawang%ls_ylm,lmax) 286 end if 287 288 if (nsym>0) then 289 if (.not.allocated(Pawang%zarot)) then 290 LIBPAW_ALLOCATE(Pawang%zarot,(Pawang%l_size_max,Pawang%l_size_max,Pawang%l_max,nsym)) 291 end if 292 end if 293 294 end subroutine pawang_init
m_pawang/pawang_type [ Types ]
[ Top ] [ m_pawang ] [ Types ]
NAME
pawang_type
FUNCTION
For PAW: ANGular mesh discretization of PAW augmentation regions and related data.
SOURCE
57 type,public :: pawang_type 58 59 !Integer scalars 60 61 integer :: angl_size=0 62 ! Dimension of paw angular mesh 63 ! angl_size=ntheta*nphi 64 65 integer :: l_max=-1 66 ! Maximum value of angular momentum l+1 67 68 integer :: l_size_max=-1 69 ! Maximum value of angular momentum +1 70 ! leading to non-zero Gaunt coefficients 71 ! l_size_max = 2*l_max-1 72 73 integer :: ngnt=0 74 ! Number of non zero Gaunt coefficients 75 76 integer :: nnablagnt=0 77 ! Number of non zero Gaunt coefficient derivatives 78 79 integer :: ntheta, nphi 80 ! Dimensions of paw angular mesh 81 82 integer :: nsym 83 ! Number of symmetry elements in space group 84 85 integer :: nabgnt_option=-1 86 ! Option for nablarealgaunt coefficients: 87 ! nabgnt_option==0, nablarealgaunt coeffs are not computed (and not allocated) 88 ! nabgnt_option==1, nablarealgaunt coeffs are computed up to l_max 89 90 integer :: gnt_option=-1 91 ! Option for Gaunt coefficients: 92 ! gnt_option==0, Gaunt coeffs are not computed (and not allocated) 93 ! gnt_option==1, Gaunt coeffs are computed up to 2*l_size_max-1 94 ! gnt_option==2, Gaunt coeffs are computed up to l_size_max 95 96 integer :: use_ls_ylm=0 97 ! Flag: use_ls_ylm=1 if pawang%ls_ylm is allocated 98 99 integer :: ylm_size=0 100 ! Size of ylmr/ylmrgr arrays 101 102 !Integer arrays 103 104 integer, allocatable :: gntselect(:,:) 105 ! gntselect(l_size_max**2,l_max**2*(l_max**2+1)/2) 106 ! Selection rules for Gaunt coefficients stored as (LM,ij) where ij is in packed form. 107 ! (if gntselect>0, Gaunt coeff. is non-zero) 108 109 integer, allocatable :: nablagntselect(:,:,:) 110 ! nablagntselect(l_size_max**2,l_max**2,l_max**2) 111 ! Selection rules for nablaGaunt coefficients 112 ! (if nablagntselect>0, nablGaunt coeff. is non-zero) 113 114 !Real (real(dp)) arrays 115 116 real(dp), allocatable :: anginit(:,:) 117 ! anginit(3,angl_size) 118 ! For each point of the angular mesh, gives the coordinates 119 ! of the corresponding point on an unitary sphere 120 ! Not used in present version (5.3) 121 122 real(dp), allocatable :: angwgth(:) 123 ! angwgth(angl_size) 124 ! For each point of the angular mesh, gives the weight 125 ! of the corresponding point on an unitary sphere 126 127 real(dp), allocatable :: ls_ylm(:,:,:) 128 ! ls_ylm(2,l_max**2*(l_max**2+1)/2,2) 129 ! LS operator in the real spherical harmonics basis 130 ! ls_ylm(ilm1m2,ispin)= <sigma, y_lm1| LS |y_lm2, sigma_prime> 131 132 real(dp), allocatable :: nablarealgnt(:) 133 ! nablarealgnt(2,nnablagnt) 134 ! Non zero real nablaGaunt coefficients 135 136 real(dp), allocatable :: realgnt(:) 137 ! realgnt(ngnt) 138 ! Non zero real Gaunt coefficients 139 140 real(dp), allocatable :: ylmr(:,:) 141 ! ylmr(ylm_size,angl_size) 142 ! Real Ylm calculated in real space 143 144 real(dp), allocatable :: ylmrgr(:,:,:) 145 ! ylmrgr(1:3,ylm_size,angl_size) 146 ! First gradients of real Ylm calculated in real space (cart. coordinates) 147 148 real(dp), allocatable :: zarot(:,:,:,:) 149 ! zarot(l_size_max,l_size_max,l_max,nsym) 150 ! Coeffs of the transformation of real spherical 151 ! harmonics under the symmetry operations symrec. 152 153 end type pawang_type