TABLE OF CONTENTS
- ABINIT/m_pawhr
- m_pawhr/paw_cross_ihr_comm
- m_pawhr/paw_ihr
- m_pawhr/pawhur_free
- m_pawhr/pawhur_init
- m_pawhr/pawhur_t
- m_pawhr/pawr
ABINIT/m_pawhr [ Modules ]
NAME
m_pawhr
FUNCTION
This module provides objects and methods to calculate the matrix elements
of the commutator PAW [H,r] needed for the correct treatment of the optical limit q-->0
in the matrix elements <k-q,b1|e^{-iqr}|k,b2>. As PAW is a full potential method
the commutator reduces to the contribution given by the velocity operator.
However, when the all-electron Hamiltonian is non-local (e.g. LDA+U or
LEXX) additional on-site terms have to be considered in the calculation of the
matrix elements of [H.r].
COPYRIGHT
Copyright (C) 2008-2018 ABINIT group (MG) 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
23 #if defined HAVE_CONFIG_H 24 #include "config.h" 25 #endif 26 27 #include "abi_common.h" 28 29 MODULE m_pawhr 30 31 use defs_basis 32 use m_profiling_abi 33 use m_errors 34 35 use m_crystal, only : crystal_t 36 use m_pawang, only : pawang_type 37 use m_pawrad, only : pawrad_type, simp_gen 38 use m_pawtab, only : pawtab_type 39 use m_paw_ij, only : paw_ij_type 40 use m_pawfgrtab, only : pawfgrtab_type 41 use m_pawcprj, only : pawcprj_type 42 use m_pawdij, only : pawpupot 43 use m_paw_pwaves_lmn, only : paw_pwaves_lmn_t 44 45 implicit none 46 47 private
m_pawhr/paw_cross_ihr_comm [ Functions ]
[ Top ] [ m_pawhr ] [ Functions ]
NAME
paw_cross_ihr_comm
FUNCTION
Adds the PAW cross term contribution to the matrix elements of the i\nabla operator. in cartesian coordinates. Should take also into account the contribution arising from the U part of the Hamiltonian (if any)
INPUTS
ihr_comm = the commutator [H,r] evaluated between states i and j, with only the plane-wave and
the onsite parts included
isppol=Spin index.
nspinor=Number of spinori components.
nr=Number real-space points on the fine fft grid for the ae wavefunctions
kpoint(3)=k-point in reduced coordinates.
Cryst<crystal_t>=Info on the crystal structure.
%natom=Number of atoms in unit cell
%typat(natom)
Pawfgrtab(ntypat)= PAW tabulated data on the fine grid
%lmn_size Number of (l,m,n) elements for the paw basis
%nfgr Number of points on the fine grid
%ifftsph Indexes of the fine-grid points on the fft mesh
Paw_onsite(ntypat)= PAW tabulated data on the fine grid points inside the sphere
%phi_gr(3,nfgr,lmn_size) gradient of phi in cartesian coordinates
%tphi_gr(3,nfgr,lmn_size) gradient of tphi in cartesian coordinates
ur_ae1(nr),ur_ae2(nr)=Left and right AE wavefunction.
ur_ae_onsite1(nr),ur_ae_onsite2(nr)=Left and right AE onsite wavefunction.
Cprj_kb1(natom,nspinor),Cprj_kb2(natom,nspinor) <type(pawcprj_type)>=
projected input wave functions <Proj_i|Cnk> with all NL projectors corresponding to
wavefunctions (k,b1,s) and (k,b2,s), respectively.
OUTPUT
SIDE EFFECTS
The cross-term contribution is added to the commutator
PARENTS
cchi0q0
CHILDREN
simp_gen
SOURCE
351 subroutine paw_cross_ihr_comm(ihr_comm,nspinor,nr,Cryst,Pawfgrtab,Paw_onsite,& 352 & ur_ae1,ur_ae2,ur_ae_onsite1,ur_ae_onsite2,Cprj_kb1,Cprj_kb2) 353 354 355 !This section has been created automatically by the script Abilint (TD). 356 !Do not modify the following lines by hand. 357 #undef ABI_FUNC 358 #define ABI_FUNC 'paw_cross_ihr_comm' 359 !End of the abilint section 360 361 implicit none 362 363 !Arguments ------------------------------------ 364 !scalars 365 integer,intent(in) :: nspinor,nr 366 type(crystal_t),intent(in) :: Cryst 367 !arrays 368 complex(gwpc),intent(inout) :: ihr_comm(3,nspinor**2) 369 complex(gwpc),intent(in) :: ur_ae1(nr),ur_ae2(nr) 370 complex(gwpc),intent(in) :: ur_ae_onsite1(nr),ur_ae_onsite2(nr) 371 type(pawfgrtab_type),intent(in) :: Pawfgrtab(Cryst%natom) 372 type(paw_pwaves_lmn_t),intent(in) :: Paw_onsite(Cryst%natom) 373 type(pawcprj_type),intent(in) :: Cprj_kb1(Cryst%natom,nspinor),Cprj_kb2(Cryst%natom,nspinor) 374 375 !Local variables------------------------------- 376 integer :: iatom,lmn_size,ilmn,ifgd,ifftsph,nfgd 377 complex(dpc) :: cp1, cp2 378 complex(dpc) :: cross1,cross2 379 !arrays 380 real(dp) :: gspace_cart2red(3,3) 381 complex(gwpc) :: ihr_comm_cart(3,nspinor**2) 382 complex(dpc) :: dphigr(3), dphigr1(3),dphigr2(3) 383 384 ! ************************************************************************* 385 386 ABI_CHECK(nspinor==1,"nspinor + pawcross not implemented") 387 388 ! [H, r] = -\nabla + [V_{nl}, r] 389 ! The V_nl part, present in case of LDA+U, is omitted for the cross terms contribution 390 ! Recall that delta_rho_tw_ij = (psi_i - phi_i)* (phi_j - tphi_j) + (phi_i - tphi_i)* (psi_j - phi_j) 391 ihr_comm_cart(:,1) = czero 392 393 do iatom=1,Cryst%natom 394 lmn_size = Paw_onsite(iatom)%lmn_size 395 nfgd = Pawfgrtab(iatom)%nfgd 396 397 do ifgd=1,nfgd 398 399 ifftsph = Pawfgrtab(iatom)%ifftsph(ifgd) 400 401 cross1 = ur_ae1(ifftsph) - ur_ae_onsite1(ifftsph) 402 cross2 = ur_ae2(ifftsph) - ur_ae_onsite2(ifftsph) 403 404 do ilmn=1,lmn_size 405 406 dphigr(1:3) = Paw_onsite(iatom)%phi_gr(1:3,ifgd,ilmn) - Paw_onsite(iatom)%tphi_gr(1:3,ifgd,ilmn) 407 408 cp1 = CMPLX(Cprj_kb1(iatom,1)%cp(1,ilmn),Cprj_kb1(iatom,1)%cp(2,ilmn)) * sqrt(Cryst%ucvol) ! that damn magic factor 409 cp2 = CMPLX(Cprj_kb2(iatom,1)%cp(1,ilmn),Cprj_kb2(iatom,1)%cp(2,ilmn)) * sqrt(Cryst%ucvol) 410 411 dphigr1(1:3) = cp1 * dphigr(1:3) 412 dphigr2(1:3) = cp2 * dphigr(1:3) 413 414 ihr_comm_cart(1,1) = ihr_comm_cart(1,1) - j_dpc * (CONJG(cross1) * dphigr2(1) - CONJG(dphigr1(1)) * cross2) / nr 415 ihr_comm_cart(2,1) = ihr_comm_cart(2,1) - j_dpc * (CONJG(cross1) * dphigr2(2) - CONJG(dphigr1(2)) * cross2) / nr 416 ihr_comm_cart(3,1) = ihr_comm_cart(3,1) - j_dpc * (CONJG(cross1) * dphigr2(3) - CONJG(dphigr1(3)) * cross2) / nr 417 418 end do 419 end do 420 end do 421 422 ! Go to reduced coordinate 423 gspace_cart2red = TRANSPOSE(Cryst%rprimd) 424 ihr_comm(:,1) = ihr_comm(:,1) + MATMUL(gspace_cart2red, ihr_comm_cart(:,1)) / two_pi 425 426 end subroutine paw_cross_ihr_comm
m_pawhr/paw_ihr [ Functions ]
[ Top ] [ m_pawhr ] [ Functions ]
NAME
paw_ihr
FUNCTION
Calculate the PAW onsite contribution to the matrix elements of the i\nabla operator. in cartesian coordinates. Take also into account the contribution arising from the U part of the Hamiltonian (if any)
INPUTS
isppol=Spin index. nspinor=Number of spinori components. npw=Number of planewaves for this k-point. istwfk=Storage mode for the wavefunctions. kpoint(3)=k-point in reduced coordinates. Cryst<crystal_t>=Info on the crystal structure. %natom=Number of atoms in unit cell %typat(natom) Pawtab(ntypat)=Only for PAW, TABulated data initialized at start %lmn_size Number of (l,m,n) elements for the paw basis %nabla_ij(3,lmn_size,lmn_size)) Onsite contribution <phi_i|nabla|phi_j>-<tphi_i|nabla|tphi_j> for each type ug1(nspinor*npwwfn)=Left wavefunction. ug2(nspinor*npwwfn)=Right wavefunction HUr(natom)=Commutator of the LDA+U part of the Hamiltonian with the position operator. Cprj_kb1(natom,nspinor),Cprj_kb2(natom,nspinor) <type(pawcprj_type)>= projected input wave functions <Proj_i|Cnk> with all NL projectors corresponding to wavefunctions (k,b1,s) and (k,b2,s), respectively.
OUTPUT
onsite(2,3)=Onsite contribution to $i<ug1|\nabla|ug2>$
PARENTS
cchi0q0,debug_tools,spectra
SOURCE
179 function paw_ihr(isppol,nspinor,npw,istwfk,kpoint,Cryst,Pawtab,ug1,ug2,gvec,Cprj_kb1,Cprj_kb2,HUr) result(ihr_comm) 180 181 182 !This section has been created automatically by the script Abilint (TD). 183 !Do not modify the following lines by hand. 184 #undef ABI_FUNC 185 #define ABI_FUNC 'paw_ihr' 186 !End of the abilint section 187 188 implicit none 189 190 !Arguments ------------------------------------ 191 !scalars 192 integer,intent(in) :: isppol,nspinor,npw,istwfk 193 complex(gwpc) :: ihr_comm(3,nspinor**2) 194 type(crystal_t),intent(in) :: Cryst 195 !arrays 196 integer,intent(in) :: gvec(3,npw) 197 real(dp),intent(in) :: kpoint(3) 198 complex(gwpc),intent(in) :: ug1(nspinor*npw),ug2(nspinor*npw) 199 type(Pawtab_type),target,intent(in) :: Pawtab(Cryst%ntypat) 200 type(pawcprj_type),intent(in) :: Cprj_kb1(Cryst%natom,nspinor),Cprj_kb2(Cryst%natom,nspinor) 201 type(pawhur_t),intent(in) :: Hur(Cryst%natom) 202 203 !Local variables------------------------------- 204 integer :: iatom,itypat,lmn_size,ilmn,jlmn,isel 205 integer :: ig,iab,spad1,spad2 206 real(dp) :: re_p,im_p 207 complex(dpc) :: ctemp 208 !arrays 209 integer :: spinorwf_pad(2,4) 210 real(dp) :: hurc_ij(3),ons_cart(2,3) !,ons_comm_red(2,3) 211 real(dp) :: gspace_cart2red(3,3) !rs_cart2red(3,3), 212 real(dp), ABI_CONTIGUOUS pointer :: nabla_ij(:,:,:) 213 complex(gwpc) :: ihr_comm_cart(3,nspinor**2) 214 215 ! ************************************************************************* 216 217 ! [H, r] = -\nabla + [V_{nl}, r] 218 ! Note that V_nl is present only if the AE-Hamiltonian is non-local e.g. LDA+U or LEXX. 219 spinorwf_pad=RESHAPE((/0,0,npw,npw,0,npw,npw,0/),(/2,4/)) 220 ihr_comm=zero 221 222 ! -i <c,k|\nabla_r|v,k> = \sum_G u_{ck}^*(G) [k+G] u_{vk}(G) in reduced coordinates. 223 if (istwfk==1) then 224 do iab=1,nspinor**2 225 spad1 = spinorwf_pad(1,iab) 226 spad2 = spinorwf_pad(2,iab) 227 do ig=1,npw 228 ctemp = CONJG(ug1(ig+spad1)) * ug2(ig+spad2) 229 ihr_comm(:,iab) = ihr_comm(:,iab) + ctemp* ( kpoint + gvec(:,ig)) 230 end do 231 end do 232 else 233 ! Symmetrized expression: \sum_G (k+G) 2i Im [ u_a^*(G) u_b(G) ]. (k0,G0) term is null. 234 do ig=1,npw 235 ctemp = CONJG(ug1(ig)) * ug2(ig) 236 ihr_comm(:,1) = ihr_comm(:,1) + two*j_dpc * AIMAG(ctemp) * (kpoint + gvec(:,ig)) 237 end do 238 end if 239 ! 240 ! Add on-site terms. 241 ons_cart=zero 242 ABI_CHECK(nspinor==1,"nspinor/=1 not coded") 243 244 do iatom=1,Cryst%natom 245 itypat=Cryst%typat(iatom) 246 lmn_size=Pawtab(itypat)%lmn_size 247 nabla_ij => Pawtab(itypat)%nabla_ij(:,:,:) 248 ! 249 !=== Unpacked loop over lmn channels ==== 250 do jlmn=1,lmn_size 251 do ilmn=1,lmn_size 252 re_p = Cprj_kb1(iatom,1)%cp(1,ilmn)*Cprj_kb2(iatom,1)%cp(1,jlmn) & 253 & +Cprj_kb1(iatom,1)%cp(2,ilmn)*Cprj_kb2(iatom,1)%cp(2,jlmn) 254 255 im_p = Cprj_kb1(iatom,1)%cp(1,ilmn)*Cprj_kb2(iatom,1)%cp(2,jlmn) & 256 & -Cprj_kb1(iatom,1)%cp(2,ilmn)*Cprj_kb2(iatom,1)%cp(1,jlmn) 257 258 ! Onsite contribution given by -i\nabla. 259 ons_cart(1,1)=ons_cart(1,1) + im_p*nabla_ij(1,ilmn,jlmn) 260 ons_cart(1,2)=ons_cart(1,2) + im_p*nabla_ij(2,ilmn,jlmn) 261 ons_cart(1,3)=ons_cart(1,3) + im_p*nabla_ij(3,ilmn,jlmn) 262 263 ons_cart(2,1)=ons_cart(2,1) - re_p*nabla_ij(1,ilmn,jlmn) 264 ons_cart(2,2)=ons_cart(2,2) - re_p*nabla_ij(2,ilmn,jlmn) 265 ons_cart(2,3)=ons_cart(2,3) - re_p*nabla_ij(3,ilmn,jlmn) 266 ! 267 if (Pawtab(itypat)%usepawu==1) then ! Add i[V_u, r] 268 isel=Hur(iatom)%ij_select(ilmn,jlmn,isppol) 269 if (isel>0) then 270 hurc_ij(:)=Hur(iatom)%commutator(:,isel,isppol) 271 272 ons_cart(1,1)=ons_cart(1,1) - im_p*hurc_ij(1) 273 ons_cart(1,2)=ons_cart(1,2) - im_p*hurc_ij(2) 274 ons_cart(1,3)=ons_cart(1,3) - im_p*hurc_ij(3) 275 276 ons_cart(2,1)=ons_cart(2,1) + re_p*hurc_ij(1) 277 ons_cart(2,2)=ons_cart(2,2) + re_p*hurc_ij(2) 278 ons_cart(2,3)=ons_cart(2,3) + re_p*hurc_ij(3) 279 end if 280 end if 281 282 end do !ilmn 283 end do !jlmn 284 end do !iatom 285 286 ! ons_cart is in Cartesian coordinates in real space 287 ! while ihr_comm is in reduced coordinates in reciprocal space in terms of gprimd. 288 !rs_cart2red = TRANSPOSE(Cryst%gprimd) ! if <r> is in terms of real space vectors 289 gspace_cart2red = TRANSPOSE(Cryst%rprimd) 290 291 !ons_comm_red(1,:)=MATMUL(rs_cart2red,ons_comm(1,:)) 292 !ons_comm_red(2,:)=MATMUL(rs_cart2red,ons_comm(2,:)) 293 !ihr_comm(:,1) = ihr_comm(:,1) + CMPLX(ons_comm_red(1,:),ons_comm_red(2,:),kind=gwpc) 294 295 ihr_comm_cart(:,1) = two_pi*MATMUL(Cryst%gprimd,ihr_comm(:,1)) 296 ihr_comm_cart(:,1) = ihr_comm_cart(:,1) + CMPLX(ons_cart(1,:),ons_cart(2,:),kind=gwpc) 297 298 ! Final result is in reduced coordinates, in terms of gprimd. 299 ihr_comm(:,1) = MATMUL(gspace_cart2red, ihr_comm_cart(:,1))/two_pi 300 301 end function paw_ihr
m_pawhr/pawhur_free [ Functions ]
[ Top ] [ m_pawhr ] [ Functions ]
NAME
pawhur_free
FUNCTION
Deallocate memory
PARENTS
bethe_salpeter,cchi0q0,cchi0q0_intraband
CHILDREN
simp_gen
SOURCE
110 subroutine pawhur_free(Hur) 111 112 113 !This section has been created automatically by the script Abilint (TD). 114 !Do not modify the following lines by hand. 115 #undef ABI_FUNC 116 #define ABI_FUNC 'pawhur_free' 117 !End of the abilint section 118 119 implicit none 120 121 !Arguments ------------------------------------ 122 type(pawhur_t),intent(inout) :: Hur(:) 123 124 !Local variables------------------------------- 125 integer :: iat 126 ! ************************************************************************* 127 128 do iat=1,SIZE(Hur) 129 if (allocated(Hur(iat)%ij_select)) then 130 ABI_FREE(Hur(iat)%ij_select) 131 end if 132 if (allocated(Hur(iat)%commutator)) then 133 ABI_FREE(Hur(iat)%commutator) 134 end if 135 end do 136 137 end subroutine pawhur_free
m_pawhr/pawhur_init [ Functions ]
[ Top ] [ m_pawhr ] [ Functions ]
NAME
pawhur_init
FUNCTION
Creation method for the pawhur_t data type.
INPUTS
OUTPUT
PARENTS
bethe_salpeter,cchi0q0,cchi0q0_intraband
CHILDREN
simp_gen
SOURCE
450 subroutine pawhur_init(hur,nsppol,pawprtvol,Cryst,Pawtab,Pawang,Pawrad,Paw_ij) 451 452 453 !This section has been created automatically by the script Abilint (TD). 454 !Do not modify the following lines by hand. 455 #undef ABI_FUNC 456 #define ABI_FUNC 'pawhur_init' 457 !End of the abilint section 458 459 implicit none 460 461 !Arguments ------------------------------------ 462 !scalars 463 integer,intent(in) :: nsppol,pawprtvol 464 type(crystal_t),intent(in) :: Cryst 465 type(Pawang_type),intent(in) :: Pawang 466 !arrays 467 type(Pawtab_type),target,intent(in) :: Pawtab(Cryst%ntypat) 468 type(Pawrad_type),intent(in) :: Pawrad(Cryst%ntypat) 469 type(Paw_ij_type),intent(in) :: Paw_ij(Cryst%natom) 470 type(pawhur_t),intent(inout) :: Hur(Cryst%natom) 471 472 !Local variables------------------------------- 473 !scalars 474 integer :: iatom,ij_idx,isel,itypat,isppol,lmn2_size_max,lmn2_size,lmn_size,lpawu 475 integer :: jlmn,jl,jm,jlm,jln,k0lmn,k0lm,k0ln,ilmn,il,im,ilm,iln 476 integer :: m2,m1,left_lmn,right_lmn,tot_lmn,nmax 477 !arrays 478 integer :: nsel(3,nsppol) 479 integer, ABI_CONTIGUOUS pointer :: indlmn(:,:) 480 real(dp) :: sumr_ij(3) 481 real(dp),allocatable :: rcart_onsite(:,:,:) 482 real(dp),allocatable :: rij_tmp(:,:,:),vpawu(:,:,:,:) 483 484 ! ************************************************************************* 485 486 ! Get onsite matrix elements of the position operator. 487 lmn2_size_max=MAXVAL(Pawtab(:)%lmn2_size) 488 ABI_MALLOC(rcart_onsite,(3,lmn2_size_max,Cryst%natom)) 489 490 call pawr(Pawtab,Pawrad,Pawang,Cryst%natom,Cryst%ntypat,Cryst%typat,Cryst%xcart,lmn2_size_max,rcart_onsite) 491 492 do iatom=1,Cryst%natom 493 itypat=Cryst%typat(iatom) 494 if (Pawtab(itypat)%usepawu==0) CYCLE 495 lmn2_size=Pawtab(itypat)%lmn2_size 496 lmn_size =Pawtab(itypat)%lmn_size 497 lpawu=Pawtab(itypat)%lpawu 498 Hur(iatom)%lmn2_size=lmn2_size 499 Hur(iatom)%lmn_size =lmn_size 500 Hur(iatom)%nsppol =nsppol 501 indlmn => Pawtab(itypat)%indlmn 502 503 ABI_MALLOC(rij_tmp,(3,lmn_size**2,nsppol)) 504 rij_tmp=zero 505 506 ! Get Vpawu^{\sigma}_{m1,m2} 507 ABI_MALLOC(vpawu,(Paw_ij(iatom)%cplex_dij,2*lpawu+1,2*lpawu+1,Paw_ij(iatom)%ndij)) 508 call pawpupot(Paw_ij(iatom)%cplex_dij,Paw_ij(iatom)%ndij,& 509 & Paw_ij(iatom)%noccmmp,Paw_ij(iatom)%nocctot,& 510 & pawprtvol,Pawtab(itypat),vpawu) 511 512 do isppol=1,nsppol ! spinor not implemented 513 514 ! === Loop on (jl,jm,jn) channels === 515 ij_idx=0 516 do jlmn=1,lmn_size 517 jl =indlmn(1,jlmn) 518 jm =indlmn(2,jlmn) 519 jlm=indlmn(4,jlmn) 520 jln=indlmn(5,jlmn) 521 522 k0lmn=jlmn*(jlmn-1)/2 523 k0lm =jlm *(jlm -1)/2 524 k0ln =jln *(jln -1)/2 525 ! 526 ! === Loop on (il,im,in) channels === 527 ! * Looping over all ij components. Elements are not symmetric. 528 do ilmn=1,lmn_size 529 il =indlmn(1,ilmn) 530 im =indlmn(2,ilmn) 531 ilm=indlmn(4,ilmn) 532 iln=indlmn(5,ilmn) 533 534 ij_idx=ij_idx+1 535 536 ! === Selection rules === 537 if (il/=lpawu.and.jl/=lpawu) CYCLE 538 539 sumr_ij(:)=zero 540 do m2=1,2*lpawu+1 541 do m1=1,2*lpawu+1 542 if (m1==(im-lpawu-1).and.il==lpawu) then 543 left_lmn =ilmn-(il+im+1)+m2 544 right_lmn=jlmn 545 if (right_lmn>=left_lmn) then 546 tot_lmn=right_lmn*(right_lmn-1)/2 + left_lmn 547 else 548 tot_lmn=left_lmn*(left_lmn-1)/2 + right_lmn 549 end if 550 sumr_ij=sumr_ij+vpawu(1,m1,m2,isppol)*rcart_onsite(:,tot_lmn,iatom) 551 end if 552 553 if (m2==(jm-lpawu-1).and.jl==lpawu) then 554 left_lmn =ilmn 555 right_lmn=jlmn-(jl+jm+1)+m1 556 if (right_lmn>=left_lmn) then 557 tot_lmn=right_lmn*(right_lmn-1)/2 + left_lmn 558 else 559 tot_lmn=left_lmn*(left_lmn-1)/2 + right_lmn 560 end if 561 sumr_ij=sumr_ij+vpawu(1,m1,m2,isppol)*rcart_onsite(:,tot_lmn,iatom) 562 end if 563 end do !m1 564 end do !m2 565 566 rij_tmp(:,ij_idx,isppol)=sumr_ij(:) 567 568 end do !ilmn 569 end do !jlmn 570 end do !isppol 571 572 ABI_FREE(vpawu) 573 574 ! === Save values in packed form === 575 ABI_MALLOC(Hur(iatom)%ij_select,(lmn_size,lmn_size,nsppol)) 576 Hur(iatom)%ij_select=0 577 nsel(:,:)=COUNT(ABS(rij_tmp)>tol6,DIM=2) 578 nmax=MAXVAL(nsel) 579 ABI_MALLOC(Hur(iatom)%commutator,(3,nmax,nsppol)) 580 do isppol=1,nsppol 581 ij_idx=0 582 isel =0 583 do jlmn=1,lmn_size 584 do ilmn=1,lmn_size 585 ij_idx=ij_idx+1 586 if (ANY (ABS(rij_tmp(:,ij_idx,isppol))>tol6) ) then 587 isel=isel+1 588 Hur(iatom)%ij_select(ilmn,jlmn,isppol)=isel 589 Hur(iatom)%commutator(:,isel,isppol)=rij_tmp(:,ij_idx,isppol) 590 end if 591 end do 592 end do 593 end do 594 595 ABI_FREE(rij_tmp) 596 end do !iatom 597 598 ABI_FREE(rcart_onsite) 599 600 end subroutine pawhur_init
m_pawhr/pawhur_t [ Types ]
NAME
pawhur_t
FUNCTION
The pawhur_t data type stores basic dimensions and quantities used in the GW part for the treatment of the non-analytic behavior of the heads and wings of the irreducible polarizability in the long wave-length limit (i.e. q-->0). Note that, within the PAW formalism, a standard KS Hamiltonian has a semi-local contribution arising from the kinetic operator (if we work in the AE representation). When LDA+U is used, a fully non-local term is added to the Hamiltonian whose commutator with the position operator has to be considered during the calculation of the heads and wings of the polarizability in the optical limit
SOURCE
67 type,public :: pawhur_t 68 69 integer :: lmn_size 70 integer :: lmn2_size 71 integer :: nsppol 72 !integer :: nsel 73 74 integer,allocatable :: ij_select(:,:,:) 75 ! ijselect(lmn_size,lmn_size,nsppol) 76 ! Selection rules of ij matrix elements 77 ! Do not take into account selection on x-y-x for the time being. 78 79 real(dp),allocatable :: commutator(:,:,:) 80 ! commutator(3,nsel,nsppol) 81 end type pawhur_t 82 83 public :: pawhur_init ! Init object 84 public :: pawhur_free ! Deallocate memory 85 public :: paw_ihr 86 public :: paw_cross_ihr_comm
m_pawhr/pawr [ Functions ]
[ Top ] [ m_pawhr ] [ Functions ]
NAME
pawr
FUNCTION
Evaluate matrix elements of the position operator between PAW AE partial waves.
INPUTS
Pawtab(ntypat) <type(pawtab_type)>=paw tabulated data read at start: %lmn_size %lmn2_size %indklmn %phiphj Pawrad(ntypat) <type(pawrad_type)>=paw radial mesh and related data: %mesh_size=Dimension of radial mesh %rad(mesh_size)=The coordinates of all the points of the radial mesh Pawang <type(pawang_type)>=paw angular mesh and related data %lmax=Maximum value of angular momentum l+1 %gntselect((2*l_max-1)**2,l_max**2,l_max**2)= selection rules for Gaunt coefficients %realgnt natom=number of atoms in unit cell ntypat=number of types of atom typat(natom)=type of each atom xcart(3,natom)=cartesian coordinates
OUTPUT
rcart_onsite(3,lmn2_size_max,natom)
PARENTS
m_pawhr
CHILDREN
simp_gen
SOURCE
641 subroutine pawr(Pawtab,Pawrad,Pawang,natom,ntypat,typat,xcart,lmn2_size_max,rcart_onsite) 642 643 644 !This section has been created automatically by the script Abilint (TD). 645 !Do not modify the following lines by hand. 646 #undef ABI_FUNC 647 #define ABI_FUNC 'pawr' 648 !End of the abilint section 649 650 implicit none 651 652 !Arguments ------------------------------------ 653 !scalars 654 integer,intent(in) :: lmn2_size_max,natom,ntypat 655 type(Pawang_type),intent(in) :: Pawang 656 657 !arrays 658 integer,intent(in) :: typat(natom) 659 real(dp),intent(in) :: xcart(3,natom) 660 real(dp),intent(inout) :: rcart_onsite(3,lmn2_size_max,natom) 661 type(Pawrad_type),intent(in) :: Pawrad(ntypat) 662 type(Pawtab_type),target,intent(in) :: Pawtab(ntypat) 663 664 !Local variables------------------------------- 665 !scalars 666 integer,parameter :: ll1=1 667 integer :: iatom,idir,ignt,il,ilm,ilm_G,ilmn,iln,im,itypat,jl,jlm,jlmn,jln,jm,k0lm 668 integer :: k0lmn,k0ln,klm,klmn,kln,lmn_size,mesh_size,mm_G,lmn2_size 669 real(dp) :: fact,intff,rgnt 670 !arrays 671 integer,ABI_CONTIGUOUS pointer :: indlmn(:,:) 672 real(dp),allocatable :: ff(:),rad(:),rc_tmp(:,:) 673 674 ! ************************************************************************* 675 676 DBG_ENTER("COLL") 677 678 fact=two*SQRT(pi/three) 679 rcart_onsite(:,:,:)=zero 680 681 do itypat=1,ntypat 682 lmn_size =Pawtab(itypat)%lmn_size 683 lmn2_size =Pawtab(itypat)%lmn2_size 684 mesh_size =Pawtab(itypat)%mesh_size 685 indlmn => Pawtab(itypat)%indlmn 686 687 ABI_MALLOC(ff,(mesh_size)) 688 ABI_MALLOC(rad,(mesh_size)) 689 rad(1:mesh_size)=Pawrad(itypat)%rad(1:mesh_size) 690 691 ABI_MALLOC(rc_tmp,(3,lmn2_size)) 692 rc_tmp=zero 693 ! 694 ! === Loop on (jl,jm,jn) channels 695 do jlmn=1,lmn_size 696 jl =indlmn(1,jlmn) 697 jm =indlmn(2,jlmn) 698 jlm=indlmn(4,jlmn) 699 jln=indlmn(5,jlmn) 700 701 k0lmn=jlmn*(jlmn-1)/2 702 k0lm =jlm *(jlm -1)/2 703 k0ln =jln *(jln -1)/2 704 ! 705 ! === Loop on (il,im,in) channels; klmn is the index for packed form === 706 do ilmn=1,jlmn 707 il =indlmn(1,ilmn) 708 im =indlmn(2,ilmn) 709 ilm=indlmn(4,ilmn) 710 iln=indlmn(5,ilmn) 711 712 klmn=k0lmn+ilmn 713 klm =k0lm +ilm 714 kln =k0ln +iln 715 ! 716 ! === For each cartesian direction, use expansion in terms of RSH === 717 ! TODO Add a check if l=1 is in the set 718 do idir=1,3 719 mm_G=0 720 if (idir==1) mm_G= 1 721 if (idir==2) mm_G=-1 722 if (idir==3) mm_G= 0 723 ilm_G=1+ll1**2+ll1+mm_G 724 ignt=Pawang%gntselect(ilm_G,klm) 725 if (ignt/=0) then 726 rgnt=Pawang%realgnt(ignt) 727 ff(1)=zero 728 !ff(2:mesh_size)=(Pawtab(itypat)%phiphj(2:mesh_size,kln)-Pawtab(itypat)%tphitphj(2:mesh_size,kln))*rad(2:mesh_size) 729 ff(2:mesh_size)=Pawtab(itypat)%phiphj(2:mesh_size,kln)*rad(2:mesh_size) 730 call simp_gen(intff,ff,Pawrad(itypat)) 731 rc_tmp(idir,klmn)=fact*intff*rgnt 732 end if 733 end do !idir 734 735 end do !ilmn 736 end do !jllmn 737 738 ! === Make matrix elements for each atom of this type === 739 do jlmn=1,lmn_size 740 jl =indlmn(1,jlmn) 741 jm =indlmn(2,jlmn) 742 jln=indlmn(5,jlmn) 743 744 k0lmn=jlmn*(jlmn-1)/2 745 k0ln =jln *(jln -1)/2 746 do ilmn=1,jlmn 747 il =indlmn(1,ilmn) 748 im =indlmn(2,ilmn) 749 iln=indlmn(5,ilmn) 750 751 klmn=k0lmn+ilmn 752 kln =k0ln +iln 753 754 intff=zero 755 if (il==jl.and.jm==im) then 756 ff(1:mesh_size)=Pawtab(itypat)%phiphj(1:mesh_size,kln) 757 call simp_gen(intff,ff,Pawrad(itypat)) 758 end if 759 do iatom=1,natom 760 if (typat(iatom)/=itypat) CYCLE 761 rcart_onsite(:,klmn,iatom)=rc_tmp(:,klmn) + xcart(:,iatom)*intff 762 end do 763 764 end do ! ilmn 765 end do !jlmn 766 767 ABI_FREE(ff) 768 ABI_FREE(rad) 769 ABI_FREE(rc_tmp) 770 end do !itypat 771 772 DBG_EXIT("COLL") 773 774 end subroutine pawr