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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A Dnew_nsb.f9049 INTEGER :: ik, ibnd, is, i, na, nb, nt, isym, m1, m2, m0, m00, ldim local
107 DO ibnd = 1, nbnd
109 proj%r(off2,ibnd) * &
110 proj%r(off1,ibnd) * wg(ibnd,ik)
113 DO ibnd = 1, nbnd
115 DBLE( proj%k(off2,ibnd) * &
116 CONJG(proj%k(off1,ibnd)) ) * wg(ibnd,ik)
H A Dsumkt.f9045 INTEGER :: nt, nk, ns, ibnd, i, nspin_lsda local
71 DO ibnd = 1, nbnd
76 etetra(i) = et( ibnd, tetra(i,nt) + nk )
H A Dweights.f9034 INTEGER :: ibnd, ik ! counters: bands, k-points local
58 DO ibnd = 1, nbnd
59 IF ( wg(ibnd,ik) > 0.D0 ) ef = MAX( ef, et(ibnd,ik) )
187 INTEGER :: ibnd, ik ! counters: bands, k-points local
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/
H A Dwrite_proj.f9029 INTEGER :: ik, ik_eff, is, nwfc, ibnd, nspin_lsda, num_k_points local
131 INTEGER :: is, ik, nwfc, ibnd, nk_, nksinit, nkslast, iunproj=33 local
171 DO ibnd=1,nbnd
172 WRITE(iunproj,'(2i8,f20.10)') ik,ibnd, abs(proj(nwfc,ibnd,ik))
H A Dpartialdos.f9031 INTEGER :: nproj, ik, ibnd, m, & local
106 DO ibnd = 1, nbnd
107 etev = et(ibnd,ik)
119 wkeff * delta * proj (nwfc, ibnd, ik)
289 INTEGER :: ik, ibnd, ind, m, & local
360 DO ibnd = 1, nbnd
361 etev = et(ibnd,ik)
378 wkeff * delta * proj (nwfc, ibnd, ik)
385 wkeff * delta * proj (nwfc, ibnd, ik)
390 wkeff * delta * proj (nwfc, ibnd, ik)
H A Dopen_grid.f9045 INTEGER :: ios, ik, ibnd, ik_idx, ik_idx_kpt, ik_idx_exx, is, na variable
181 DO ibnd = 1, nbnd
182 psic(1:dffts%nnr) = exxbuff(1:dffts%nnr,ibnd,ik_idx_exx)
184 evx(1:ngk(ik_idx_kpt),ibnd) = psic(dffts%nl(igk_k(1:ngk(ik_idx_kpt),ik_idx_kpt)))
187 psic(1:dffts%nnr) = exxbuff(dffts%nnr+1:2*dffts%nnr,ibnd,ik_idx_exx)
189 evx(npwx+1:npwx+ngk(ik_idx_kpt),ibnd) = &
H A Dpw2wannier90.f903448 DO ibnd=1,nbtot
3566 DO ibnd=1,nbtot
3580 norm_psi = REAL(SUM( evc(1:npw, ibnd) * CONJG(evc(1:npw, ibnd)) ))
3808 DO ibnd=1,nbtot
3944 DO ibnd=1,nbtot
3958 norm_psi= REAL(SUM( evc(1:npw,ibnd) * CONJG(evc(1:npw,ibnd)) )) &
4203 DO ibnd=1,nbnd
4324 DO ibnd=1,nbnd
4860 DO ibnd=1,nbnd
4874 DO ibnd=1,nbnd
[all …]
H A Dfermi_proj.f90122 INTEGER :: ik, ik_eff, ibnd, ispin, ierr, nwfc, targetwfc(natomwfc) local
162 DO ibnd = b_low, b_high
163 wt(ibnd, ik, ispin) = SUM(REAL(CONJG(projs(targetwfc(1:nwfc), ibnd, ik_eff)) &
164 & * projs(targetwfc(1:nwfc), ibnd, ik_eff), DP))
/dports/math/octave-forge-nurbs/nurbs-1.4.3/inst/
H A Dnrbexport.m162 for ibnd = 1:numel (boundaries)
164 fprintf (fid, '%s \n', boundaries(ibnd).name);
166 fprintf (fid, '%s %i \n', 'BOUNDARY', ibnd);
168 fprintf (fid, '%i \n', boundaries(ibnd).nsides);
169 for ii = 1:boundaries(ibnd).nsides
170 fprintf (fid, '%i %i \n', boundaries(ibnd).patches(ii), boundaries(ibnd).faces(ii));
/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/
H A Ddvqpsi_us.f9080 INTEGER :: ibnd local
207 do ibnd = 1, nbnd
212 aux2 (dffts%nl (igk_k (ig,ikk) ) ) = evc (ig, ibnd)
216 aux2 (dffts%nl (igk_k (ig,ikk) ) ) = evc (ig+npwx, ibnd)
232 dvpsi (ig, ibnd) = aux2 (dffts%nl (igk_k (ig,ikq) ) )
236 dvpsi (ig+npwx, ibnd) = aux2 (dffts%nl (igk_k (ig,ikq) ) )
H A Dzstar_eu.f9045 integer :: ibnd, ipol, jpol, icart, na, nu, mu, imode0, irr, & local
82 do ibnd = 1, nbnd_occ(ikk)
84 dot_product( dpsi(:,ibnd), dvpsi(:,ibnd) )
H A Dsolve_e.f9096 integer :: kter, iter0, ipol, ibnd, iter, lter, ik, ig, is, nrec, ndim, ios local
236 do ibnd = 1, nbnd_occ (ikk), incr
238 call cft_wave_tg (ik, evc, tg_psic, 1, v_siz, ibnd, nbnd_occ (ikk) )
240 call cft_wave_tg (ik, aux2, tg_psic, -1, v_siz, ibnd, nbnd_occ (ikk))
242 call cft_wave (ik, evc (1, ibnd), aux1, +1)
244 call cft_wave (ik, aux2 (1, ibnd), aux1, -1)
302 &, ibnd, anorm
/dports/science/wannier90/wannier90-3.1.0/pwscf/v6.3/
H A Dpw2wannier90.f903413 DO ibnd=1,nbtot
3531 DO ibnd=1,nbtot
3545 norm_psi = REAL(SUM( evc(1:npw, ibnd) * CONJG(evc(1:npw, ibnd)) ))
3773 DO ibnd=1,nbtot
3909 DO ibnd=1,nbtot
3923 norm_psi= REAL(SUM( evc(1:npw,ibnd) * CONJG(evc(1:npw,ibnd)) )) &
4168 DO ibnd=1,nbnd
4289 DO ibnd=1,nbnd
4825 DO ibnd=1,nbnd
4839 DO ibnd=1,nbnd
[all …]
/dports/science/wannier90/wannier90-3.1.0/pwscf/v6.4/
H A Dpw2wannier90.f903413 DO ibnd=1,nbtot
3531 DO ibnd=1,nbtot
3545 norm_psi = REAL(SUM( evc(1:npw, ibnd) * CONJG(evc(1:npw, ibnd)) ))
3773 DO ibnd=1,nbtot
3909 DO ibnd=1,nbtot
3923 norm_psi= REAL(SUM( evc(1:npw,ibnd) * CONJG(evc(1:npw,ibnd)) )) &
4168 DO ibnd=1,nbnd
4289 DO ibnd=1,nbnd
4825 DO ibnd=1,nbnd
4839 DO ibnd=1,nbnd
[all …]
/dports/science/wannier90/wannier90-3.1.0/pwscf/v6.5/
H A Dpw2wannier90.f903429 DO ibnd=1,nbtot
3547 DO ibnd=1,nbtot
3561 norm_psi = REAL(SUM( evc(1:npw, ibnd) * CONJG(evc(1:npw, ibnd)) ))
3789 DO ibnd=1,nbtot
3925 DO ibnd=1,nbtot
3939 norm_psi= REAL(SUM( evc(1:npw,ibnd) * CONJG(evc(1:npw,ibnd)) )) &
4184 DO ibnd=1,nbnd
4305 DO ibnd=1,nbnd
4841 DO ibnd=1,nbnd
4855 DO ibnd=1,nbnd
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/examples/example19/reference/
H A Dselfen_coarse_real.dat1 # Real part of diagonal electron self-energy Re[sigma(ibnd, jbnd, ik)] in Ry
2 # ik ibnd jbnd Total DW Total_Fan Upper_Fan Lower_Fan
H A Dselfen_fine_real.dat1 # Real part of diagonal electron self-energy Re[sigma(ibnd, jbnd, ik)] in Ry
2 # ik ibnd jbnd Total DW Total_Fan Upper_Fan Lower_Fan
H A Dselfen_coarse_imag.dat1 # Imaginary part of diagonal electron self-energy Im[sigma(ibnd, jbnd, ik)] in Ry
2 # ik ibnd jbnd Total DW Total_Fan Upper_Fan Lower_Fan
H A Dselfen_fine_imag.dat1 # Imaginary part of diagonal electron self-energy Im[sigma(ibnd, jbnd, ik)] in Ry
2 # ik ibnd jbnd Total DW Total_Fan Upper_Fan Lower_Fan
/dports/lang/yorick/yorick-y_2_2_04/hex/
H A Dhydram.h51 extern long hydra_bnd(long ibnd, long (*bound)[3], long *scratch,
71 extern long hydra_mrk(int ibnd, long (*tbound)[3], long *blo, long *bnd,
/dports/math/libpgmath/flang-d07daf3/test/ncar_kernels/PORT_lw_rtrnmc/src/
H A Drrtmg_lw_rtrnmc.f90166 INTEGER :: ibnd local
257 do ibnd = 1,nbndlw
258 if (ibnd.eq.1 .or. ibnd.eq.4 .or. ibnd.ge.10) then
259 secdiff(ibnd) = 1.66_r8
261 secdiff(ibnd) = a0(ibnd) + a1(ibnd)*exp(a2(ibnd)*pwvcm(iplon))
/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/src/
H A Drotate.f90346 INTEGER :: ibnd local
395 ibnd = 0
398 ibnd = ibnd + 1
399 epmatq_opt(ibnd, jbnd, ik, :) = epmatq(i, j, ik, :, iq)
411 DO ibnd = 1, nbndep
417 epmatq_opt(ibnd, jbnd, ik, :), 1, czero, eptmp, 1)
422 nmodes, epsi, zstar, bmat(ibnd, jbnd, ik, iq), -one)
429 eptmp, 1, czero, epmatq(ibnd, jbnd, ik, :, iq), 1)
/dports/science/dakota/dakota-6.13.0-release-public.src-UI/packages/external/trilinos/packages/rol/example/PDE-OPT/topo-opt/elasticity/
H A Dexample_01.cpp240 ROL::Ptr<ROL::BoundConstraint<RealT>> ibnd; in main() local
255 ibnd = ROL::makePtr<ROL::Bounds<RealT>>(*iup,false); in main()
264 ibnd = ROL::makePtr<ROL::Bounds<RealT>>(*iup,false); in main()
277 ibnd = ROL::nullPtr; in main()
312 ibnd = ROL::makePtr<ROL::Bounds<RealT>>(*iup,false); in main()
323 ibnd = ROL::makePtr<ROL::Bounds<RealT>>(*iup,false); in main()
334 ibnd = ROL::nullPtr; in main()
356 ROL::OptimizationProblem<RealT> problem(obj,zp,bnd,icon,imul,ibnd); in main()
/dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/
H A Dargos_diana_rdtop.F1 subroutine argos_diana_rdtop(sgmnam,qs,qw,iram,imol,ibnd) argument
13 integer iram(msgm,7),imol(msa),ibnd(msb,2)
128 ibnd(i,1)=j
129 ibnd(i,2)=num
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/
H A Dargos_diana_rdtop.F1 subroutine argos_diana_rdtop(sgmnam,qs,qw,iram,imol,ibnd) argument
13 integer iram(msgm,7),imol(msa),ibnd(msb,2)
128 ibnd(i,1)=j
129 ibnd(i,2)=num

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