olap.F90 18.9 KB
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 Daniel Wortmann committed Jun 21, 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 `````` MODULE m_olap CONTAINS ! Calculates plane-wave overlap matrix olap defined by GPT(1:3,1:NGPT). ! (Muffin-tin spheres are cut out.) ! olap_pw calculates full overlap matrix SUBROUTINE olap_pw(olap,gpt,ngpt,atoms,cell) USE m_constants USE m_types IMPLICIT NONE TYPE(t_cell),INTENT(IN) :: cell TYPE(t_atoms),INTENT(IN) :: atoms ! - scalars - INTEGER,INTENT(IN) :: ngpt ! - arrays - INTEGER,INTENT(IN) :: gpt(3,ngpt) `````` Daniel Wortmann committed Jul 14, 2017 21 `````` TYPE(t_mat) :: olap `````` Daniel Wortmann committed Jun 21, 2017 22 23 24 25 26 27 28 29 30 31 32 33 34 ``````! - local - INTEGER :: i,j,itype,icent,ineq REAL :: g,r,fgr COMPLEX,PARAMETER :: img=(0d0,1d0) INTEGER :: dg(3) DO i=1,ngpt DO j=1,i dg = gpt(:,j)-gpt(:,i) g = gptnorm(dg,cell%bmat) IF(g.eq.0) THEN DO itype=1,atoms%ntype `````` Daniel Wortmann committed Jul 14, 2017 35 36 37 38 39 40 `````` r = atoms%rmt(itype) if (olap%l_real) THEN olap%data_r(i,j) = olap%data_r(i,j) - atoms%neq(itype) *fpi_const*r**3/3/cell%omtil else olap%data_c(i,j) = olap%data_c(i,j) - atoms%neq(itype) *fpi_const*r**3/3/cell%omtil endif `````` Daniel Wortmann committed Jun 21, 2017 41 42 43 44 45 46 47 `````` END DO ELSE icent = 0 DO itype=1,atoms%ntype r = g * atoms%rmt(itype) fgr = fpi_const* ( sin(r) - r*cos(r) ) /g**3 / cell%omtil DO ineq=1,atoms%neq(itype) `````` Daniel Wortmann committed Jul 14, 2017 48 49 50 51 52 53 `````` icent = icent+1 if (olap%l_real) THEN olap%data_r(i,j) = olap%data_r(i,j) - fgr * exp(img*tpi_const*dot_product(dg,atoms%taual(:,icent))) else olap%data_c(i,j) = olap%data_c(i,j) - fgr * exp(img*tpi_const*dot_product(dg,atoms%taual(:,icent))) endif `````` Daniel Wortmann committed Jun 21, 2017 54 55 `````` END DO END DO `````` Daniel Wortmann committed Jul 14, 2017 56 57 58 59 60 61 62 63 `````` END IF if (olap%l_real) THEN IF(i.eq.j) olap%data_r(i,j) = olap%data_r(i,j) + 1 olap%data_r(j,i) = olap%data_r(i,j) else IF(i.eq.j) olap%data_c(i,j) = olap%data_c(i,j) + 1 olap%data_c(j,i) = conjg(olap%data_c(i,j)) endif `````` Daniel Wortmann committed Jun 21, 2017 64 65 66 67 68 69 70 71 72 `````` END DO END DO END SUBROUTINE olap_pw ! - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ! olap_pwp calculates upper triangular part of overlap matrix `````` Daniel Wortmann committed Jul 14, 2017 73 `````` SUBROUTINE olap_pwp(l_real,olap_r,olap_c,gpt,ngpt,atoms,cell) `````` Daniel Wortmann committed Jun 21, 2017 74 75 76 77 78 79 80 81 82 83 84 85 86 `````` USE m_constants USE m_types IMPLICIT NONE TYPE(t_cell),INTENT(IN) :: cell TYPE(t_atoms),INTENT(IN) :: atoms ! - scalars - INTEGER,INTENT(IN) :: ngpt ! - arrays - INTEGER,INTENT(IN) :: gpt(3,ngpt) `````` Daniel Wortmann committed Jul 14, 2017 87 88 89 `````` LOGICAL,INTENT(IN) :: l_real REAL,INTENT(OUT) :: olap_r(ngpt*(ngpt+1)/2) COMPLEX,INTENT(OUT) :: olap_c(ngpt*(ngpt+1)/2) `````` Daniel Wortmann committed Jun 21, 2017 90 91 92 93 94 95 ``````! - local - INTEGER :: i,j,k,itype,icent,ineq REAL :: g,r,fgr COMPLEX,PARAMETER :: img=(0d0,1d0) INTEGER :: dg(3) `````` Daniel Wortmann committed Jul 14, 2017 96 `````` if (l_real) THEN `````` Daniel Wortmann committed Jun 21, 2017 97 98 99 100 101 102 `````` k = 0 DO i=1,ngpt DO j=1,i k = k + 1 dg = gpt(:,i)-gpt(:,j) g = gptnorm(dg,cell%bmat) `````` Daniel Wortmann committed Jul 14, 2017 103 `````` olap_r(k) = 0 `````` Daniel Wortmann committed Jun 21, 2017 104 105 106 `````` IF(g.eq.0) THEN DO itype=1,atoms%ntype r = atoms%rmt(itype) `````` Daniel Wortmann committed Jul 14, 2017 107 `````` olap_r(k) = olap_r(k) - atoms%neq(itype) * fpi_const*r**3/3 / cell%omtil `````` Daniel Wortmann committed Jun 21, 2017 108 109 110 111 112 113 114 115 `````` END DO ELSE icent = 0 DO itype=1,atoms%ntype r = g * atoms%rmt(itype) fgr = fpi_const* ( sin(r) - r*cos(r) ) /g**3 / cell%omtil DO ineq=1,atoms%neq(itype) icent = icent+1 `````` Daniel Wortmann committed Jul 14, 2017 116 `````` olap_r(k) = olap_r(k) - fgr * & `````` Daniel Wortmann committed Jun 21, 2017 117 118 119 120 `````` & exp( img*tpi_const*dot_product(dg,atoms%taual(:,icent)) ) END DO END DO END IF `````` Daniel Wortmann committed Jul 14, 2017 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 `````` IF(i.eq.j) olap_r(k) = olap_r(k) + 1 END DO END DO else k = 0 DO i=1,ngpt DO j=1,i k = k + 1 dg = gpt(:,i)-gpt(:,j) g = gptnorm(dg,cell%bmat) olap_c(k) = 0 IF(g.eq.0) THEN DO itype=1,atoms%ntype r = atoms%rmt(itype) olap_c(k) = olap_c(k) - atoms%neq(itype) * fpi_const*r**3/3 / cell%omtil END DO ELSE icent = 0 DO itype=1,atoms%ntype r = g * atoms%rmt(itype) fgr = fpi_const* ( sin(r) - r*cos(r) ) /g**3 / cell%omtil DO ineq=1,atoms%neq(itype) icent = icent+1 olap_c(k) = olap_c(k) - fgr * & & exp( img*tpi_const*dot_product(dg,atoms%taual(:,icent)) ) END DO END DO END IF IF(i.eq.j) olap_c(k) = olap_c(k) + 1 `````` Daniel Wortmann committed Jun 21, 2017 150 151 152 `````` END DO END DO `````` Daniel Wortmann committed Jul 14, 2017 153 `````` endif `````` Daniel Wortmann committed Jun 21, 2017 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 `````` END SUBROUTINE olap_pwp PURE FUNCTION gptnorm(gpt,bmat) IMPLICIT NONE REAL :: gptnorm INTEGER,INTENT(IN) :: gpt(3) REAL,INTENT(IN) :: bmat(3,3) gptnorm = sqrt ( sum ( matmul ( gpt(:),bmat(:,:) ) **2 ) ) END FUNCTION gptnorm ! - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - SUBROUTINE wfolap_init(olappw,olapmt,gpt,& & atoms,hybrid,cell,& & bas1,bas2) USE m_util ,ONLY: intgrf,intgrf_init USE m_types IMPLICIT NONE TYPE(t_hybrid),INTENT(IN) :: hybrid TYPE(t_cell),INTENT(IN) :: cell TYPE(t_atoms),INTENT(IN) :: atoms ! - arrays - INTEGER,INTENT(IN) :: gpt(:,:)!(3,ngpt) REAL,INTENT(IN) :: bas1(atoms%jmtd,hybrid%maxindx,0:atoms%lmaxd,atoms%ntype),& & bas2(atoms%jmtd,hybrid%maxindx,0:atoms%lmaxd,atoms%ntype) REAL,INTENT(OUT) :: olapmt(hybrid%maxindx,hybrid%maxindx,0:atoms%lmaxd,atoms%ntype) `````` Daniel Wortmann committed Jul 14, 2017 186 `````` TYPE(t_mat),INTENT(INOUT):: olappw `````` Daniel Wortmann committed Jun 21, 2017 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 `````` ! - local - INTEGER :: itype,l,nn,n1,n2 REAL,ALLOCATABLE :: gridf(:,:) CALL intgrf_init(atoms%ntype,atoms%jmtd,atoms%jri,atoms%dx,atoms%rmsh,gridf) olapmt = 0 DO itype = 1,atoms%ntype DO l = 0,atoms%lmax(itype) nn = hybrid%nindx(l,itype) DO n2 = 1,nn DO n1 = 1,nn!n2 !IF( n1 .gt. 2 .or. n2 .gt. 2) CYCLE olapmt(n1,n2,l,itype) = intgrf ( & & bas1(:,n1,l,itype)*bas1(:,n2,l,itype)& & +bas2(:,n1,l,itype)*bas2(:,n2,l,itype),& & atoms%jri,atoms%jmtd,atoms%rmsh,atoms%dx,atoms%ntype,itype,gridf) ! olapmt(n2,n1,l,itype) = olapmt(n1,n2,l,itype) END DO END DO END DO END DO CALL olap_pw(olappw,gpt,size(gpt,2),atoms,cell) END SUBROUTINE wfolap_init `````` Daniel Wortmann committed Jul 14, 2017 220 `````` FUNCTION wfolap_inv(cmt1,cpw1,cmt2,cpw2,ngpt1,ngpt2,olappw,olapmt,atoms,hybrid) `````` Daniel Wortmann committed Jun 21, 2017 221 222 223 224 225 226 227 228 229 `````` USE m_wrapper USE m_types IMPLICIT NONE TYPE(t_hybrid),INTENT(IN) :: hybrid TYPE(t_atoms),INTENT(IN) :: atoms ! - scalars - `````` Daniel Wortmann committed Jul 14, 2017 230 `````` COMPLEX :: wfolap_inv `````` Daniel Wortmann committed Jun 21, 2017 231 232 233 234 235 236 237 `````` INTEGER,INTENT(IN) :: ngpt1,ngpt2 ! - arrays - COMPLEX,INTENT(IN) :: cmt1(hybrid%maxlmindx,atoms%nat),& & cmt2(hybrid%maxlmindx,atoms%nat) REAL,INTENT(IN) :: cpw1(ngpt1) COMPLEX,INTENT(IN) :: cpw2(ngpt2) REAL,INTENT(IN) :: olappw(ngpt1,ngpt2) `````` Daniel Wortmann committed Jul 14, 2017 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 `````` REAL,INTENT(IN) :: olapmt(hybrid%maxindx,hybrid%maxindx,0:atoms%lmaxd,atoms%ntype) ! - local - INTEGER :: itype,ieq,iatom,l,m,lm,nn COMPLEX :: carr(ngpt1),cdum REAL :: rarr1(ngpt1),rarr2(ngpt1),rdum1,rdum2 wfolap_inv = 0 iatom = 0 DO itype = 1,atoms%ntype DO ieq = 1,atoms%neq(itype) iatom = iatom + 1 lm = 0 DO l = 0,atoms%lmax(itype) DO M = -l,l nn = hybrid%nindx(l,itype) wfolap_inv = wfolap_inv + & & dot_product ( cmt1(lm+1:lm+nn,iatom),& & matmul( olapmt(:nn,:nn,l,itype),& & cmt2(lm+1:lm+nn,iatom) )) lm = lm + nn END DO END DO END DO END DO wfolap_inv = wfolap_inv + dot_product(cpw1,matmul(olappw,cpw2)) ! CALL dgemv('N',ngpt1,ngpt2,1d0,olappw,ngpt1,real(cpw2),1,0d0,rarr1,1) ! CALL dgemv('N',ngpt1,ngpt2,1d0,olappw,ngpt1,aimag(cpw2),1,0d0,rarr2,1) ! ! rdum1 = dotprod(cpw1,rarr1) ! rdum2 = dotprod(cpw1,rarr2) ! cdum = cmplx( rdum1, rdum2 ) ! wfolap = wfolap + cdum END FUNCTION wfolap_inv FUNCTION wfolap_noinv(cmt1,cpw1,cmt2,cpw2,ngpt1,ngpt2,olappw,olapmt,atoms,hybrid) USE m_wrapper USE m_types IMPLICIT NONE TYPE(t_hybrid),INTENT(IN) :: hybrid TYPE(t_atoms),INTENT(IN) :: atoms ! - scalars - COMPLEX :: wfolap_noinv INTEGER,INTENT(IN) :: ngpt1,ngpt2 ! - arrays - COMPLEX,INTENT(IN) :: cmt1(hybrid%maxlmindx,atoms%nat),& & cmt2(hybrid%maxlmindx,atoms%nat) COMPLEX,INTENT(IN) :: cpw1(ngpt1) COMPLEX,INTENT(IN) :: cpw2(ngpt2) `````` Daniel Wortmann committed Jun 21, 2017 293 294 295 296 297 298 299 `````` COMPLEX,INTENT(IN) :: olappw(ngpt1,ngpt2) REAL,INTENT(IN) :: olapmt(hybrid%maxindx,hybrid%maxindx,0:atoms%lmaxd,atoms%ntype) ! - local - INTEGER :: itype,ieq,iatom,l,m,lm,nn COMPLEX :: carr(ngpt1),cdum REAL :: rarr1(ngpt1),rarr2(ngpt1),rdum1,rdum2 `````` Daniel Wortmann committed Jul 14, 2017 300 `````` wfolap_noinv = 0 `````` Daniel Wortmann committed Jun 21, 2017 301 302 303 304 305 306 307 308 `````` iatom = 0 DO itype = 1,atoms%ntype DO ieq = 1,atoms%neq(itype) iatom = iatom + 1 lm = 0 DO l = 0,atoms%lmax(itype) DO M = -l,l nn = hybrid%nindx(l,itype) `````` Daniel Wortmann committed Jul 14, 2017 309 `````` wfolap_noinv = wfolap_noinv + & `````` Daniel Wortmann committed Jun 21, 2017 310 311 312 313 314 315 316 317 318 319 `````` & dot_product ( cmt1(lm+1:lm+nn,iatom),& & matmul( olapmt(:nn,:nn,l,itype),& & cmt2(lm+1:lm+nn,iatom) )) lm = lm + nn END DO END DO END DO END DO `````` Daniel Wortmann committed Jul 14, 2017 320 `````` wfolap_noinv = wfolap_noinv + dot_product(cpw1,matmul(olappw,cpw2)) `````` Daniel Wortmann committed Jun 21, 2017 321 322 323 324 325 326 327 328 329 330 `````` ! CALL dgemv('N',ngpt1,ngpt2,1d0,olappw,ngpt1,real(cpw2),1,0d0,rarr1,1) ! CALL dgemv('N',ngpt1,ngpt2,1d0,olappw,ngpt1,aimag(cpw2),1,0d0,rarr2,1) ! ! rdum1 = dotprod(cpw1,rarr1) ! rdum2 = dotprod(cpw1,rarr2) ! cdum = cmplx( rdum1, rdum2 ) ! wfolap = wfolap + cdum `````` Daniel Wortmann committed Jul 14, 2017 331 `````` END FUNCTION wfolap_noinv `````` Daniel Wortmann committed Jun 21, 2017 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 `````` FUNCTION wfolap1(cmt1,cpw1,cmt2,cpw2,ngpt1,ngpt2,olappw,olapmt,& & atoms,hybrid) USE m_types IMPLICIT NONE TYPE(t_hybrid),INTENT(IN) :: hybrid TYPE(t_atoms),INTENT(IN) :: atoms ! -scalars - COMPLEX :: wfolap1 INTEGER,INTENT(IN) :: ngpt1,ngpt2 ! - arrays - COMPLEX,INTENT(IN) :: cmt1(hybrid%maxlmindx,atoms%nat),& & cmt2(hybrid%maxlmindx,atoms%nat) #if ( defined(CPP_INVERSION) ) REAL,INTENT(IN) :: cpw1(ngpt1),cpw2(ngpt2) #else COMPLEX,INTENT(IN) :: cpw1(ngpt1),cpw2(ngpt2) #endif #if ( defined(CPP_INVERSION) ) REAL,INTENT(IN) :: olappw(ngpt1,ngpt2) #else COMPLEX,INTENT(IN) :: olappw(ngpt1,ngpt2) #endif REAL,INTENT(IN) :: olapmt(hybrid%maxindx,hybrid%maxindx,0:atoms%lmaxd,atoms%ntype) ! - local - INTEGER :: itype,ieq,iatom,l,m,lm,nn wfolap1 = 0 iatom = 0 DO itype = 1,atoms%ntype DO ieq = 1,atoms%neq(itype) iatom = iatom + 1 lm = 0 DO l = 0,atoms%lmax(itype) DO M = -l,l nn = hybrid%nindx(l,itype) wfolap1 = wfolap1 + & & dot_product ( cmt1(lm+1:lm+nn,iatom),& & matmul( olapmt(:nn,:nn,l,itype),& & cmt2(lm+1:lm+nn,iatom) )) lm = lm + nn END DO END DO END DO END DO wfolap1 = wfolap1 + dot_product(cpw1,matmul(olappw,cpw2)) END FUNCTION wfolap1 FUNCTION wfolap2(cmt1,cpw1,cmt2,cpw2,ngpt1,ngpt2,olappw,olapmt,& & atoms,hybrid) USE m_types IMPLICIT NONE TYPE(t_hybrid),INTENT(IN) :: hybrid TYPE(t_atoms),INTENT(IN) :: atoms ! - scalars - COMPLEX :: wfolap2 INTEGER,INTENT(IN) :: ngpt1,ngpt2 ! - arrays - COMPLEX,INTENT(IN) :: cmt1(hybrid%maxlmindx,atoms%nat),& & cmt2(hybrid%maxlmindx,atoms%nat) ! #if ( defined(CPP_INVERSION) ) ! REAL,INTENT(IN) :: cpw1(ngpt1) ! #else COMPLEX,INTENT(IN) :: cpw1(ngpt1) ! #endif COMPLEX,INTENT(IN) :: cpw2(ngpt2) #if ( defined(CPP_INVERSION) ) REAL,INTENT(IN) :: olappw(ngpt1,ngpt2) #else COMPLEX,INTENT(IN) :: olappw(ngpt1,ngpt2) #endif REAL,INTENT(IN) :: olapmt(hybrid%maxindx,hybrid%maxindx,0:atoms%lmaxd,atoms%ntype) ! - local - INTEGER :: itype,ieq,ic,l,m,lm,nn wfolap2 = 0 ic = 0 DO itype = 1,atoms%ntype DO ieq = 1,atoms%neq(itype) ic = ic + 1 lm = 0 DO l = 0,atoms%lmax(itype) DO M = -l,l nn = hybrid%nindx(l,itype) wfolap2 = wfolap2 + & & dot_product ( cmt1(lm+1:lm+nn,ic),& & matmul( olapmt(:nn,:nn,l,itype),& & cmt2(lm+1:lm+nn,ic) ) ) lm = lm + nn END DO END DO END DO END DO wfolap2 = wfolap2 + dot_product(cpw1,matmul(olappw,cpw2)) END FUNCTION wfolap2 ! - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ! Calculates overlap between core and valence wavefunctions SUBROUTINE olap_cv(hybrid,kpts,maxlcutc,maxindxc,atoms,& & lmaxc,lmaxcd,nindxc,& & core1,core2,bas1,bas2,cmt,dimension,& & gridf) USE m_util ,ONLY: intgrf,intgrf_init,chr USE m_types IMPLICIT NONE TYPE(t_dimension),INTENT(IN) :: dimension TYPE(t_hybrid),INTENT(IN) :: hybrid TYPE(t_kpts),INTENT(IN) :: kpts TYPE(t_atoms),INTENT(IN) :: atoms ! - scalars - INTEGER,INTENT(IN) :: maxlcutc,maxindxc , lmaxcd ! - arrays - INTEGER,INTENT(IN) :: lmaxc(atoms%ntype) INTEGER,INTENT(IN) :: nindxc(0:maxlcutc,atoms%ntype) REAL,INTENT(IN) :: core1(atoms%jmtd,0:lmaxcd,maxindxc,atoms%ntype),& & core2(atoms%jmtd,0:lmaxcd,maxindxc,atoms%ntype) REAL,INTENT(IN) :: bas1(atoms%jmtd,hybrid%maxindx,0:atoms%lmaxd,atoms%ntype),& & bas2(atoms%jmtd,hybrid%maxindx,0:atoms%lmaxd,atoms%ntype) COMPLEX,INTENT(IN) :: cmt(dimension%neigd,kpts%nkpt,hybrid%maxlmindx,atoms%nat) ! - local scalars - INTEGER :: itype,icent,l,m,lm,i,j ! - local arrays - INTEGER,ALLOCATABLE :: olapcv_loc(:,:,:,:,:) REAL,ALLOCATABLE :: gridf(:,:) REAL,ALLOCATABLE :: olapcb(:) REAL,ALLOCATABLE :: olapcv_avg(:,:,:,:),olapcv_max(:,:,:,:) COMPLEX,ALLOCATABLE :: olapcv(:,:) CHARACTER, PARAMETER :: lchar(0:38) =& & (/'s','p','d','f','g','h','i','j','k','l','m','n','o',& & 'x','x','x','x','x','x','x','x','x','x','x','x','x',& & 'x','x','x','x','x','x','x','x','x','x','x','x','x' /) ! CALL intgrf_init(ntype,jmtd,jri,dx,rmsh,gridf) WRITE(6,'(/A)') 'Overlap ' ALLOCATE ( olapcb(hybrid%maxindx),olapcv(dimension%neigd,kpts%nkpt),& & olapcv_avg( -maxlcutc:maxlcutc,maxindxc,0:maxlcutc,atoms%ntype),& & olapcv_max( -maxlcutc:maxlcutc,maxindxc,0:maxlcutc,atoms%ntype),& & olapcv_loc(2,-maxlcutc:maxlcutc,maxindxc,0:maxlcutc,atoms%ntype) ) DO itype=1,atoms%ntype IF(atoms%ntype.gt.1) WRITE(6,'(A,I3)') 'Atom type',itype DO l=0,lmaxc(itype) IF(l.gt.atoms%lmax(itype)) THEN WRITE(*,*) 'l greater then atoms%lmax(itype)' EXIT ! very improbable case END IF ! WRITE(6,8001) (lchar(l),i=1,min(3,nindx(l,itype))) DO i=1,nindxc(l,itype) WRITE(6,'(I1,A,2X)',advance='no') i+l,lchar(l) DO j=1,hybrid%nindx(l,itype) olapcb(j) = intgrf( core1(:,l,i,itype)*bas1(:,j,l,itype)+& & core2(:,l,i,itype)*bas2(:,j,l,itype),& & atoms%jri,atoms%jmtd,atoms%rmsh,atoms%dx,atoms%ntype,itype,gridf ) WRITE(6,'(F10.6)',advance='no') olapcb(j) ENDDO lm = sum ( (/ (hybrid%nindx(j,itype)*(2*j+1),j=0,l-1) /) ) icent = sum(atoms%neq(1:itype-1))+1 ! take first of group of equivalent atoms DO M=-l,l olapcv = 0 DO j=1,hybrid%nindx(l,itype) lm = lm + 1 olapcv(:,:) = olapcv(:,:) + olapcb(j)*cmt(:,:,lm,icent) END DO olapcv_avg( M,i,l,itype) = sqrt( sum(abs(olapcv(:,:))**2)& & /kpts%nkpt/dimension%neigd ) olapcv_max( M,i,l,itype) = maxval(abs(olapcv(:,:))) olapcv_loc(:,M,i,l,itype) = maxloc(abs(olapcv(:,:))) END DO WRITE(6,*) END DO END DO END DO WRITE(6,'(/A)') 'Average overlap ' DO itype=1,atoms%ntype IF(atoms%ntype.gt.1) write(6,'(A,I3)') 'Atom type',itype DO l=0,lmaxc(itype) DO i=1,nindxc(l,itype) WRITE(6,'(I1,A,2X)',advance='no') i+l,lchar(l) WRITE(6,'('//chr(2*l+1)//'F10.6)')olapcv_avg(-l:l,i,l,itype) END DO END DO END DO WRITE(6,'(/A)') 'Maximum overlap at (band/kpoint)' DO itype=1,atoms%ntype IF(atoms%ntype.gt.1) write(6,'(A,I3)') 'Atom type',itype DO l=0,lmaxc(itype) DO i=1,nindxc(l,itype) WRITE(6,'(I1,A,2X)',advance='no') i+l,lchar(l) WRITE(6,'('//chr(2*l+1)//& & '(F10.6,'' ('',I3.3,''/'',I4.3,'')''))')& & (olapcv_max( M,i,l,itype),& & olapcv_loc(:,M,i,l,itype),M=-l,l) END DO END DO END DO DEALLOCATE (olapcb,olapcv,olapcv_avg,olapcv_max,olapcv_loc) END SUBROUTINE olap_cv END MODULE m_olap``````