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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/
H A Dpartialdos.f90143 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 …]
H A Dprojections_mod.f9043 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 …]
H A Dwrite_proj.f9065 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 …]
H A Dprojwfc.f90750 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 …]
H A Dmolecularpdos.f9087 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 …]
H A Dfermi_proj.f90122 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))
H A Dplotproj.f9050 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))
/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/src/
H A Dexport_upf.f90149 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 …]
H A Del_config.f9067 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A Dwannier_check.f9024 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)
H A Dgen_at_dj.f9046 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
H A Dgen_at_dy.f9050 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
H A Daverage_pp.f9098 DO nb = 1, upf(nt)%nwfc
108 upf(nt)%nwfc = nbe
112 DO nb = 1, upf(nt)%nwfc
/dports/science/quantum-espresso/q-e-qe-6.7.0/upflib/
H A Dread_cpmd.f9034 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 …]
H A Dread_fhi.f90244 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 …]
H A Dread_uspp.f90179 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 …]
H A Dread_ncpp.f9074 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))
H A Dread_upf_v1.f90256 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 …]
H A Dupfconv.f90151 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))
H A Dcasino_pp.f90464 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))
H A Dread_upf_schema.f90442 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 …]
H A Dread_upf_new.f90504 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 …]
H A Dread_upf_v2.f90572 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/
H A Dread_pseudo.f90403 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/
H A DldaU.f909 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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