/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/ |
H A D | partialdos.f90 | 143 DO nwfc = 1, nproj 172 nlmchi(nwfc)%n, l_label(nlmchi(nwfc)%l) 175 nlmchi(nwfc)%n, l_label(nlmchi(nwfc)%l) 340 IF ( nlmchi(nwfc)%ind > (2 * nlmchi(nwfc)%l+1)) THEN 441 nlmchi(nwfc)%n, l_label(nlmchi(nwfc)%l),nlmchi(nwfc)%jj 444 nlmchi(nwfc)%n, l_label(nlmchi(nwfc)%l) 449 nlmchi(nwfc)%n, l_label(nlmchi(nwfc)%l),nlmchi(nwfc)%jj 452 nlmchi(nwfc)%n, l_label(nlmchi(nwfc)%l) 473 DO m = -nlmchi(nwfc)%l-1, nlmchi(nwfc)%l 474 fact(1) = spinor(nlmchi(nwfc)%l,nlmchi(nwfc)%jj,m,1) [all …]
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H A D | projections_mod.f90 | 43 nwfc=0 49 DO n = 1, upf(nt)%nwfc 67 nwfc = nwfc + 1 88 nwfc = nwfc + 1 104 nwfc=nwfc+1 115 nwfc=nwfc+1 142 INTEGER, INTENT(out) :: nwfc local 147 nwfc=0 154 nwfc=nwfc+1 157 nlmchi(nwfc)%l = l [all …]
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H A D | write_proj.f90 | 65 DO nwfc = 1, natomwfc 151 DO nwfc = 1, natomwfc 154 nwfc, nlmchi(nwfc)%na, atm(ityp(nlmchi(nwfc)%na)), & 155 nlmchi(nwfc)%els, nlmchi(nwfc)%n, nlmchi(nwfc)%l, & 157 compute_mj(nlmchi(nwfc)%jj,nlmchi(nwfc)%l, nlmchi(nwfc)%m) 160 nwfc, nlmchi(nwfc)%na, atm(ityp(nlmchi(nwfc)%na)), & 161 nlmchi(nwfc)%els, nlmchi(nwfc)%n, nlmchi(nwfc)%l, & 163 0.5d0-int(nlmchi(nwfc)%ind/(2*nlmchi(nwfc)%l+2)) 166 nwfc, nlmchi(nwfc)%na, atm(ityp(nlmchi(nwfc)%na)), & 167 nlmchi(nwfc)%els, nlmchi(nwfc)%n, nlmchi(nwfc)%l, & [all …]
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H A D | projwfc.f90 | 750 nwfc, nlmchi(nwfc)%na, atm(ityp(nlmchi(nwfc)%na)), & 751 nlmchi(nwfc)%n, nlmchi(nwfc)%l 754 compute_mj(nlmchi(nwfc)%jj,nlmchi(nwfc)%l,nlmchi(nwfc)%m) 779 proj1 (nwfc) = - proj (nwfc, ibnd, ik) 789 proj1 (nwfc) = - proj1(nwfc) 793 20 nwfc = nwfc -1 908 eband_proj(nwfc) = eband_proj(nwfc) + psum*proj(nwfc,i,ik) 951 nwfc = nwfc + 2*(2*l+1) 953 nwfc = nwfc + 1 1014 nwfc=MAX(nwfc,upf(nt)%nbeta) [all …]
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H A D | molecularpdos.f90 | 87 INTEGER :: nkstot, natmwfc,num_k_points, nspin, ns, nwfc variable 220 DO nwfc = 1, nbnd_part 221 idx (nwfc) = 0 222 proj1 (nwfc) = - projs_mo_sq (nwfc+i_bnd_beg_part-1, ibnd_full, ik) 231 DO nwfc = 1, nbnd_part 232 proj1 (nwfc) = - proj1(nwfc) 233 IF ( abs (proj1(nwfc)) < 0.001d0 ) GOTO 20 235 nwfc = nbnd_part + 1 236 20 nwfc = nwfc -1 241 (proj1 (i), idx(i), i = 1, min(5,nwfc)) [all …]
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H A D | fermi_proj.f90 | 122 INTEGER :: ik, ik_eff, ibnd, ispin, ierr, nwfc, targetwfc(natomwfc) local 132 READ(5,*) nwfc 133 READ(5,*) targetwfc(1:nwfc) 135 CALL mp_bcast(nwfc, ionode_id, world_comm) 136 CALL mp_bcast(targetwfc(1:nwfc), ionode_id, world_comm) 137 WRITE(stdout,'(5x,a, i6)') "Number of target wavefunction : ", nwfc 138 WRITE(stdout,'(5x,a, 1000i6)') "Target wavefunction : ", targetwfc(1:nwfc) 163 wt(ibnd, ik, ispin) = SUM(REAL(CONJG(projs(targetwfc(1:nwfc), ibnd, ik_eff)) & 164 & * projs(targetwfc(1:nwfc), ibnd, ik_eff), DP))
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H A D | plotproj.f90 | 50 natomwfc, nwfc, ntyp, ncri, icri variable 105 DO nwfc = 1, natomwfc 109 READ(1, '(2i8,f20.10)', ERR=20, IOSTAT=ios) idum,idum,proj(nwfc,ibnd,n) 147 DO nwfc=first_atomic_wfc(icri),last_atomic_wfc(icri) 148 psum=psum+abs(proj(nwfc,i,n))
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/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/src/ |
H A D | export_upf.f90 | 149 allocate(upf%els(upf%nwfc), upf%oc(upf%nwfc), & 153 upf%els(1:upf%nwfc) = elts(1:upf%nwfc) 154 upf%oc(1:upf%nwfc) = octs(1:upf%nwfc) 155 upf%lchi(1:upf%nwfc) = llts(1:upf%nwfc) 156 upf%nchi(1:upf%nwfc) = nnts(1:upf%nwfc) 157 upf%epseu(1:upf%nwfc) = enlts(1:upf%nwfc) 158 upf%rcut_chi(1:upf%nwfc) = rcutts(1:upf%nwfc) 285 upf%els(1:upf%nwfc) = elts(1:upf%nwfc) 286 upf%nn(1:upf%nwfc) = nnts(1:upf%nwfc) 287 upf%lchi(1:upf%nwfc) = llts(1:upf%nwfc) [all …]
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H A D | el_config.f90 | 67 nwfc =1 69 nwfc =3 71 nwfc =5 73 nwfc =8 75 nwfc =11 77 nwfc =14 79 nwfc =15 83 do n=1,nwfc 96 nwfc=0 100 nwf=nwfc [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
H A D | wannier_check.f90 | 24 integer :: nwfc, lmax_wfc, na, nt, n, l, m, i, iwan, ispin local 50 nwfc=0 59 DO n = 1, upf(nt)%nwfc 64 nwfc=nwfc+1 70 wan_in(iwan,ispin)%ing(i)%iatomwfc = nwfc 84 if (nwfc /= natomwfc) call errore ('wannier_check', 'wrong # of atomic wfcs?', 1)
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H A D | gen_at_dj.f90 | 46 nwfcm = MAXVAL( upf(1:ntyp)%nwfc ) 50 lmax_wfc = MAX ( lmax_wfc, MAXVAL (upf(nt)%lchi(1:upf(nt)%nwfc) ) ) 71 DO nb=1,upf(nt)%nwfc 110 DO nb = 1,upf(nt)%nwfc
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H A D | gen_at_dy.f90 | 50 nwfcm = MAXVAL( upf(1:ntyp)%nwfc ) 54 lmax_wfc = MAX ( lmax_wfc, MAXVAL (upf(nt)%lchi(1:upf(nt)%nwfc) ) ) 87 DO nb = 1, upf(nt)%nwfc 123 DO nb = 1,upf(nt)%nwfc
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H A D | average_pp.f90 | 98 DO nb = 1, upf(nt)%nwfc 108 upf(nt)%nwfc = nbe 112 DO nb = 1, upf(nt)%nwfc
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/dports/science/quantum-espresso/q-e-qe-6.7.0/upflib/ |
H A D | read_cpmd.f90 | 34 INTEGER ::lmax, nwfc=0 variable 213 DO nwfc = lmax+1,1,-1 219 ALLOCATE(chi(mesh,nwfc)) 220 chi(1,1:nwfc) = vnl0(0:nwfc-1) 413 upf%nwfc = nwfc 415 ALLOCATE( upf%els(upf%nwfc) ) 416 ALLOCATE( upf%oc(upf%nwfc) ) 423 DO i=1, upf%nwfc 490 DO i=1,upf%nwfc 567 DO i=1,upf%nwfc [all …]
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H A D | read_fhi.f90 | 244 upf%nwfc = lmax+1 246 ALLOCATE( upf%els(upf%nwfc) ) 247 ALLOCATE( upf%oc(upf%nwfc) ) 248 ALLOCATE( upf%epseu(upf%nwfc) ) 249 ALLOCATE( upf%lchi(upf%nwfc) ) 250 ALLOCATE( upf%nchi(upf%nwfc) ) 258 DO i=1, upf%nwfc 317 DO i=1,upf%nwfc 350 DO i=1,upf%nwfc 372 DO i=1,upf%nwfc [all …]
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H A D | read_uspp.f90 | 179 if ( upf%nwfc < 0 ) & 186 ALLOCATE ( upf%oc(upf%nwfc), upf%lchi(upf%nwfc) ) 187 ALLOCATE ( nnlz(upf%nwfc), ee(upf%nwfc) ) 190 do iv = 1, upf%nwfc 232 nang = upf%nwfc 336 ALLOCATE(upf%els(upf%nwfc)) 425 if (i /= upf%nwfc) & 710 upf%nwfc, upf%nbeta 714 if ( upf%nwfc < 0 ) & 722 ALLOCATE ( upf%oc(upf%nwfc), upf%lchi(upf%nwfc), upf%lll(upf%nwfc) ) [all …]
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H A D | read_ncpp.f90 | 74 upf%mesh, upf%nwfc 77 if ( upf%nwfc < 0 .or. & 78 (upf%nwfc < lmax .and. lloc == lmax) .or. & 79 (upf%nwfc < lmax+1 .and. lloc /= lmax) ) & 84 ALLOCATE ( upf%chi(upf%mesh,upf%nwfc), upf%rho_atc(upf%mesh) ) 86 ALLOCATE ( upf%lchi(upf%nwfc), upf%oc(upf%nwfc) ) 100 do nb = 1, upf%nwfc 208 do nb = 1, upf%nwfc 254 allocate(upf%els(upf%nwfc))
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H A D | read_upf_v1.f90 | 256 read (iunps, *, err = 100, end = 100) upf%nwfc, upf%nbeta , dummy 258 ALLOCATE( upf%els( upf%nwfc ), upf%lchi( upf%nwfc ), upf%oc( upf%nwfc ),& 259 upf%nchi( upf%nwfc ) ) 260 do nw = 1, upf%nwfc 265 ALLOCATE( upf%rcut_chi( upf%nwfc ), upf%rcutus_chi( upf%nwfc ), & 266 upf%epseu( upf%nwfc ) ) 526 ALLOCATE( upf%chi( upf%mesh, MAX( upf%nwfc, 1 ) ) ) 528 do nb = 1, upf%nwfc 572 ALLOCATE( upf%nn(upf%nwfc) ) 573 ALLOCATE( upf%jchi(upf%nwfc) ) [all …]
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H A D | upfconv.f90 | 151 WRITE(iunps,'(30f12.6)') upf_in%r(n), (upf_in%chi(n,j), j=1,upf_in%nwfc) 210 ALLOCATE(upf%nchi(upf%nwfc)) 214 ALLOCATE(upf%rcut_chi(upf%nwfc)) 218 ALLOCATE(upf%rcutus_chi(upf%nwfc)) 222 ALLOCATE(upf%epseu(upf%nwfc))
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H A D | casino_pp.f90 | 464 upf_out%nwfc = nchi 466 ALLOCATE( upf_out%oc(upf_out%nwfc), upf_out%epseu(upf_out%nwfc) ) 467 ALLOCATE( upf_out%lchi(upf_out%nwfc), upf_out%nchi(upf_out%nwfc) ) 468 ALLOCATE( upf_out%els(upf_out%nwfc) ) 469 ALLOCATE( upf_out%rcut_chi(upf_out%nwfc) ) 470 ALLOCATE( upf_out%rcutus_chi (upf_out%nwfc) ) 472 DO i=1, upf_out%nwfc 529 DO i=1,upf_out%nwfc 565 ALLOCATE (upf_out%chi(upf_out%mesh,upf_out%nwfc))
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H A D | read_upf_schema.f90 | 442 ALLOCATE( upf%els(upf%nwfc), & 443 upf%oc(upf%nwfc), & 444 upf%lchi(upf%nwfc), & 445 upf%nchi(upf%nwfc), & 446 upf%rcut_chi(upf%nwfc), & 448 upf%epseu(upf%nwfc) ) 449 IF (upf%has_so) ALLOCATE ( upf%nn(upf%nwfc), upf%jchi(upf%nwfc)) 461 DO nw_ = 1,upf%nwfc 564 ALLOCATE (upf%nn(upf%nwfc)) 565 ALLOCATE (upf%jchi(upf%nwfc)) [all …]
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H A D | read_upf_new.f90 | 504 allocate ( upf%els(upf%nwfc), & 505 upf%oc(upf%nwfc), & 506 upf%lchi(upf%nwfc), & 507 upf%nchi(upf%nwfc), & 508 upf%rcut_chi(upf%nwfc), & 509 upf%rcutus_chi(upf%nwfc), & 510 upf%epseu(upf%nwfc) ) 512 allocate ( upf%nn(upf%nwfc) ) 513 allocate ( upf%jchi(upf%nwfc) ) 517 DO nw=1,upf%nwfc [all …]
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H A D | read_upf_v2.f90 | 572 ALLOCATE( upf%els(upf%nwfc), & 573 upf%oc(upf%nwfc), & 574 upf%lchi(upf%nwfc), & 575 upf%nchi(upf%nwfc), & 576 upf%rcut_chi(upf%nwfc), & 577 upf%rcutus_chi(upf%nwfc), & 578 upf%epseu(upf%nwfc) & 590 IF ( nw .GT. upf%nwfc ) THEN 696 ALLOCATE (upf%nn(upf%nwfc)) 697 ALLOCATE (upf%jchi(upf%nwfc)) [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/ |
H A D | read_pseudo.f90 | 403 CALL mp_bcast (upf%nwfc, ionode_id, comm ) 506 ALLOCATE( upf%chi(upf%mesh,upf%nwfc) ) 507 ALLOCATE( upf%els(upf%nwfc), & 508 upf%oc(upf%nwfc), & 509 upf%lchi(upf%nwfc), & 510 upf%nchi(upf%nwfc), & 511 upf%rcut_chi(upf%nwfc), & 512 upf%rcutus_chi(upf%nwfc), & 513 upf%epseu(upf%nwfc) ) 544 ALLOCATE (upf%nn(upf%nwfc)) [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/ |
H A D | ldaU.f90 | 9 SUBROUTINE s_wfc(nwfc,becwfc,betae,wfc,swfc) argument 22 INTEGER, INTENT(in) :: nwfc local 24 & wfc(ngw,nwfc) 25 REAL(DP), INTENT(in) :: becwfc(nkb,nwfc) 27 COMPLEX(DP), INTENT(out):: swfc(ngw,nwfc) 30 REAL(DP) :: qtemp(nkb,nwfc) 44 DO i=1,nwfc 54 ('N','N',2*ngw,nwfc,nkb,1.0d0,betae,2*ngw,& 147 do i = 1, upf(is)%nwfc 694 lmax_wfc = MAX ( lmax_wfc, MAXVAL (upf(is)%lchi(1:upf(is)%nwfc) ) ) [all …]
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