/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
H A D | new_nsb.f90 | 49 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)
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H A D | sumkt.f90 | 45 INTEGER :: nt, nk, ns, ibnd, i, nspin_lsda local 71 DO ibnd = 1, nbnd 76 etetra(i) = et( ibnd, tetra(i,nt) + nk )
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H A D | weights.f90 | 34 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
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/ |
H A D | write_proj.f90 | 29 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))
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H A D | partialdos.f90 | 31 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)
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H A D | open_grid.f90 | 45 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) = &
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H A D | pw2wannier90.f90 | 3448 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 …]
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H A D | fermi_proj.f90 | 122 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))
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/dports/math/octave-forge-nurbs/nurbs-1.4.3/inst/ |
H A D | nrbexport.m | 162 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));
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/ |
H A D | dvqpsi_us.f90 | 80 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) ) )
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H A D | zstar_eu.f90 | 45 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) )
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H A D | solve_e.f90 | 96 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
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/dports/science/wannier90/wannier90-3.1.0/pwscf/v6.3/ |
H A D | pw2wannier90.f90 | 3413 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 …]
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/dports/science/wannier90/wannier90-3.1.0/pwscf/v6.4/ |
H A D | pw2wannier90.f90 | 3413 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 …]
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/dports/science/wannier90/wannier90-3.1.0/pwscf/v6.5/ |
H A D | pw2wannier90.f90 | 3429 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/examples/example19/reference/ |
H A D | selfen_coarse_real.dat | 1 # 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
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H A D | selfen_fine_real.dat | 1 # 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
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H A D | selfen_coarse_imag.dat | 1 # 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
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H A D | selfen_fine_imag.dat | 1 # 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
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/dports/lang/yorick/yorick-y_2_2_04/hex/ |
H A D | hydram.h | 51 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,
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/dports/math/libpgmath/flang-d07daf3/test/ncar_kernels/PORT_lw_rtrnmc/src/ |
H A D | rrtmg_lw_rtrnmc.f90 | 166 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))
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/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/src/ |
H A D | rotate.f90 | 346 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)
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/dports/science/dakota/dakota-6.13.0-release-public.src-UI/packages/external/trilinos/packages/rol/example/PDE-OPT/topo-opt/elasticity/ |
H A D | example_01.cpp | 240 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()
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/ |
H A D | argos_diana_rdtop.F | 1 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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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/ |
H A D | argos_diana_rdtop.F | 1 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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