/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/src/ |
H A D | linear_solvers.f90 | 150 DO ibnd=1,nbnd 151 indb(ibnd)=ibnd 170 CALL zcopy (ndmx, g (1, ibnd), 1, h (1, ibnd), 1) 202 dcgamma = rho (ibnd) / rhoold (ibnd) 247 CALL zcopy (ndmx, h(1,ibnd), 1, hold(1,ibnd), 1) 248 rhoold (ibnd) = rho (ibnd) 400 indb(ibnd)=ibnd 420 CALL zcopy (ndmx, g (1, ibnd), 1, h (1, ibnd), 1) 455 dcgamma = rho (ibnd) / rhoold (ibnd) 506 CALL zcopy (ndmx, h(1,ibnd), 1, hold(1,ibnd), 1) [all …]
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H A D | lr_exx_kernel.f90 | 870 psi_int(1:nnr_,ibnd) = psi_int(1:nnr_,ibnd) & 874 psi_int(1:nnr_,ibnd+1) = psi_int(1:nnr_,ibnd+1) & 904 psi_int(1:nnr_,ibnd+1) = psi_int(1:nnr_,ibnd+1) & 965 psi_int(1:nnr_,ibnd) = psi_int(1:nnr_,ibnd) & 968 psi_int(1:nnr_,ibnd+1) = psi_int(1:nnr_,ibnd+1) & 1002 psi_int(1:nnr_,ibnd) = psi_int(1:nnr_,ibnd) & 1057 psi_int(1:nnr_,ibnd) = psi_int(1:nnr_,ibnd) & 1211 psi_int(1:nnr_,ibnd) = psi_int(1:nnr_,ibnd) & 1218 psi_int(1:nnr_,ibnd) = psi_int(1:nnr_,ibnd) & 1259 psi_int(1:nnr_,ibnd) = psi_int(1:nnr_,ibnd) & [all …]
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H A D | lr_read_wf.f90 | 191 becp%r(:,ibnd) = becp_1(:,ibnd) 192 IF (ibnd + 1 <= nbnd) becp%r(:,ibnd+1) = becp_1(:,ibnd+1) 270 DO ibnd = 1, nbnd 273 revc0(dffts%nl(igk_k(ig,ik)),ibnd,ik) = evc0(ig,ibnd,ik) 403 becp%r(:,ibnd) = becp1_all(:,ibnd) 404 IF (ibnd + 1 <= nbnd) becp%r(:,ibnd+1) = becp1_all(:,ibnd+1) 454 DO ibnd=1,nbnd,2 458 revc_all(dffts%nl(igk_k(ig,1)),ibnd,1) = evc_all(ig,ibnd,1)& 468 revc_all(dffts%nl(igk_k(ig,1)),ibnd,1) = evc_all(ig,ibnd,1) 483 DO ibnd=1,nbnd [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/pw4gww/ |
H A D | cgsolve_all_gamma.f90 | 130 do ibnd = 1, nbnd 131 conv (ibnd) = 0 160 call zcopy (ndmx*npol, g (1, ibnd), 1, h (1, ibnd), 1) 161 call cg_psi(ndmx, ndim, 1, h(1,ibnd), h_diag(1,ibnd) ) 164 rho(lbnd)=2.0d0*ddot(2*ndmx*npol,h(1,ibnd),1,g(1,ibnd),1) 166 rho(lbnd)=rho(lbnd)-DBLE(h(1,ibnd))*DBLE(g(1,ibnd)) 204 dcgamma = rho (ibnd) / rhoold (ibnd) 232 a(lbnd)=a(lbnd)-DBLE(h(1,ibnd))*DBLE(g(1,ibnd)) 236 a(lbnd) = zdotc (ndmx*npol, h(1,ibnd), 1, g(1,ibnd), 1) 262 call zcopy (ndmx*npol, h(1,ibnd), 1, hold(1,ibnd), 1) [all …]
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H A D | energies_xc.f90 | 153 e_xc(ibnd)=e_xc(ibnd)+real(conjg(psi(ig,ibnd))*psic(dffts%nl(igk_k(ig,1)))) 187 e_h(ibnd)=e_h(ibnd)+real(conjg(psi(ig,ibnd))*psic(dffts%nl(igk_k(ig,1)))) 190 write(stdout,*) 'energies_h :', ibnd, e_h(ibnd)*rytoev 283 et(ibnd,ispin)=et(ibnd,ispin)+2.d0*dble(conjg(evc(ig,ibnd))*hpsi(ig,ibnd)) 286 et(ibnd,ispin)=et(ibnd,ispin)-dble(conjg(evc(1,ibnd))*hpsi(1,ibnd)) 306 e_hub(ibnd)=e_hub(ibnd)+2.d0*dble(conjg(psi(ig,ibnd))*hpsi(ig,ibnd)) 309 e_hub(ibnd)=e_hub(ibnd)-dble(conjg(psi(1,ibnd))*hpsi(1,ibnd)) 334 exact_x(ibnd)=exact_x(ibnd)-dble(conjg(evc(1,ibnd))*hpsi(1,ibnd)) 380 et_off(ibnd,jbnd)=et_off(ibnd,jbnd)-dble(conjg(evc(1,ibnd))*hpsi(1,jbnd)) 432 e_xc(ibnd)=e_xc(ibnd)+exact_x(ibnd) [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/ |
H A D | gmressolve_all.f90 | 145 do ibnd = 1, nbnd 159 call h_psi (ndim, dpsi(1,ibnd), r(1,ibnd), e(ibnd), ik, 1) 169 call cg_psi(ndmx, ndim, 1, r(1,ibnd), h_diag(1,ibnd), 1 ) 172 bet(ibnd) = zdotc (ndim, r(1,ibnd), 1, r(1,ibnd), 1) 176 bet(ibnd) = sqrt( bet(ibnd) ) 190 if (bet(ibnd) .lt. ethr) conv(ibnd) = 1 210 call dscal (2 * ndim, 1.d0/bet(ibnd), r (1, ibnd), 1) 212 call zcopy (ndim, r (1, ibnd), 1, v (1, ibnd, j), 1) 244 hm4para(1) = zdotc (ndim, w(1,ibnd), 1, w(1,ibnd), 1) 251 call zcopy (ndim, w (1, ibnd), 1, v (1, ibnd, j+1), 1) [all …]
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H A D | add_dkmds.f90 | 110 aux1 (ig, ibnd) = evc(ig,ibnd) * tpiba * (0.d0,1.d0) * & 115 aux1 (ig+npwx, ibnd) = evc(ig+npwx,ibnd)*tpiba*(0.d0,1.d0) * & 150 ps1_nc (ikb,1,ibnd)=ps1_nc(ikb,1,ibnd) + & 156 ps1_nc (ikb,2,ibnd)=ps1_nc(ikb,2,ibnd) + & 175 ps1_nc(ikb,1,ibnd)=ps1_nc(ikb,1,ibnd) + & 181 ps1_nc(ikb,2,ibnd)=ps1_nc(ikb,2,ibnd) + & 212 ps1_nc(ikb,is,ibnd)=ps1_nc(ikb,is,ibnd) + & 224 ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + & 235 ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + & 297 dvpsi(npwx+1:npwx+npw,ibnd)=ps2_nc(ikb,2,ipol,ibnd) & [all …]
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H A D | psidspsi.f90 | 126 ps1_nc(ikb,1,ibnd)=ps1_nc(ikb,1,ibnd) + & 132 ps1_nc(ikb,2,ibnd)=ps1_nc(ikb,2,ibnd) + & 154 ps1_nc(ikb,is,ibnd)=ps1_nc(ikb,is,ibnd) + & 166 ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + & 170 ps2 (ikb, ipol, ibnd) = ps2 (ikb, ipol, ibnd) + & 204 do ibnd = 1, nbnd 218 do ibnd = 1, nbnd 220 dspsi(1:npw,ibnd) = ps2_nc(ikb,1,ipol,ibnd) * aux(1:npw) & 222 dspsi(1+npwx:npw+npwx,ibnd) = ps2_nc(ikb,2,ipol,ibnd)* & 225 dspsi(1:npw,ibnd) = ps2(ikb,ipol,ibnd) * aux(1:npw) & [all …]
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H A D | dvqpsi_us_only.f90 | 103 do ibnd = 1, nbnd 127 ps1_nc(ikb,is,ibnd)=ps1_nc(ikb,is,ibnd) + & 139 ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + & 142 ps2 (ikb, ibnd, ipol) = ps2 (ikb, ibnd, ipol) +& 152 ps1_nc(ikb,is,ibnd)=ps1_nc(ikb,is,ibnd)+ & 158 ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + & 181 ps1_nc(ikb,is,ibnd)=ps1_nc(ikb,is,ibnd)+ & 187 ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + & 221 do ibnd = 1, nbnd 237 call zaxpy(npwq,ps2_nc(ikb,1,ibnd,ipol),aux,1,dvpsi(1,ibnd),1) [all …]
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H A D | add_for_charges.f90 | 121 do ibnd = 1, nbnd 123 aux1 (ig, ibnd) = dpsi(ig,ibnd) * & 129 aux1 (ig+npwx, ibnd) = dpsi(ig+npwx,ibnd) * & 159 ps1_nc(ikb,is,ibnd)=ps1_nc(ikb,is,ibnd)+& 172 ps1_nc(ikb,is,ibnd)=ps1_nc(ikb,is,ibnd) + & 184 ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + & 187 ps2 (ikb, ibnd, ipol) = ps2 (ikb, ibnd, ipol) + & 219 do ibnd = 1, nbnd 235 dvpsi(ig,ibnd)=ps2_nc(ikb,1,ibnd,ipol)*aux(ig)+ & 237 dvpsi(ig+npwx,ibnd)=ps2_nc(ikb,2,ibnd,ipol)*aux(ig)+ & [all …]
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H A D | compute_nldyn.f90 | 103 do ibnd = 1, nbnd 105 CALL compute_deff_nc(deff_nc,et(ibnd,ikk)) 107 CALL compute_deff(deff,et(ibnd,ikk)) 140 ps3_nc(ikb,is,ibnd)=ps3_nc(ikb,is,ibnd) - & 145 ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + & 147 becp1(ik)%k (jkb, ibnd) 148 ps3 (ikb, ibnd) = ps3 (ikb, ibnd) - & 184 ps2 (ikb, ibnd, ipol) = ps2 (ikb, ibnd, ipol) + & 188 becp1(ik)%k (jkb, ibnd) 189 ps4 (ikb, ibnd, ipol) = ps4 (ikb, ibnd, ipol) - & [all …]
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H A D | drhodvnl.f90 | 55 integer :: ibnd, ijkb0, ijkb0b, ih, jh, ikb, jkb, ipol, & local 79 do ibnd = startb, lastb 81 CALL compute_deff_nc(deff_nc,et(ibnd,ikk)) 83 CALL compute_deff(deff,et(ibnd,ikk)) 98 ps1_nc(ikb,is,ibnd)=ps1_nc(ikb,is,ibnd) + & 103 ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + & 119 ps2 (ikb, ibnd, ipol) = ps2 (ikb, ibnd, ipol) + & 136 ps2 (ikb, ibnd, ipol) = & 139 becp1(ik)%k (jkb, ibnd) 159 do ibnd = startb, lastb [all …]
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H A D | dvqhub_barepsi_us2.f90 | 187 proj1(ibnd,ihubst) = ZDOTC (npw, swfcatomk(:,ihubst), 1, evc(:,ibnd), 1) 188 proj2(ibnd,ihubst) = ZDOTC (npw, dmqsphi(:,ihubst), 1, evc(:,ibnd), 1) 212 DO ibnd = 1, nbnd 225 dvqi(ig,ibnd) = dvqi(ig,ibnd)+ 0.5d0 * aux1(ig) 238 dvqi_orth(ig,ibnd) = dvqi_orth(ig,ibnd) + 0.5d0 * aux1(ig) 240 dvqi_orth_lm(ig,ibnd) = dvqi_orth_lm(ig,ibnd) + 0.5d0 * aux1(ig) 258 dvqi(ig,ibnd) = dvqi(ig,ibnd) - aux1(ig) 272 dvqi_orth(ig,ibnd) = dvqi_orth(ig,ibnd) - aux1(ig) 280 dvqi_orth_lm(ig,ibnd) = dvqi_orth_lm(ig,ibnd) - aux1(ig) 326 DO ibnd = 1, nbnd [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/ |
H A D | compute_ppsi.f90 | 80 ppsi(ig,ip,ibnd)=gk(ipol,ig)*evc(ig+npwx*(ip-1),ibnd) 143 psc(ikb,1,ibnd,1)=psc(ikb,1,ibnd,1)+(0.d0,-1.d0)* & 148 psc(ikb,2,ibnd,1)=psc(ikb,2,ibnd,1)+(0.d0,-1.d0)* & 153 psc(ikb,1,ibnd,2)=psc(ikb,1,ibnd,2)+(0.d0,-1.d0)* & 158 psc(ikb,2,ibnd,2)=psc(ikb,2,ibnd,2)+(0.d0,-1.d0)* & 164 psc(ikb,1,ibnd,1)=psc(ikb,1,ibnd,1)+ (0.d0,-1.d0)* & 182 ps2(ikb,ibnd,1) = ps2(ikb,ibnd,1)+ becp2(jkb,ibnd)* & 185 ps2(ikb,ibnd,2) = ps2(ikb,ibnd,2) +becp%k(jkb,ibnd) * & 259 ps_nc(ibnd,ip)=ps_nc(ibnd,ip) + & 269 ps_nc(ibnd,ip)=ps_nc(ibnd,ip)+ & [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
H A D | new_occ.f90 | 75 DO ibnd = 1, nbnd 81 IF (gstart == 2) proj (iatwfc, ibnd) = proj (iatwfc, ibnd) - & 86 proj(iatwfc,ibnd) = proj(iatwfc,ibnd) + & 96 DO ibnd = 1, nbnd 97 WRITE(6,*) 'bands ', ibnd, et(ibnd,ik)*rytoev 110 wband(ibnd) = wband(ibnd) + ABS(proj(iatwfc,ibnd)) 112 ind(ibnd) = ibnd 209 a(ibnd,jbnd) = proj(ind(ibnd),start_band(igroup)+jbnd-1) 211 v(ibnd,ibnd) = (1.0_DP,0.0_DP) 228 aux(:,ibnd) = aux(:,ibnd) + v(jbnd,ibnd)* & [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/ |
H A D | adddvepsi_us.f90 | 38 integer:: ijkb0, nt, na, ih, jh, ikb, jkb, ibnd, is, js, ijs local 66 do ibnd=1, nbnd_occ(ik) 73 ps_nc(ibnd,is)=ps_nc(ibnd,is) + & 82 ps_nc(ibnd,is)=ps_nc(ibnd,is)+ & 85 becp1%nc(jkb,is,ibnd) 89 ps_r(ibnd) = ps_r(ibnd)+qq_nt(ih,jh,nt)*becp2& 91 & becp1%r(jkb,ibnd) 93 ps(ibnd) = ps(ibnd)+qq_nt(ih,jh,nt)*becp2%k(jkb,ibnd) & 99 do ibnd = 1, nbnd_occ (ik) 107 &,vkb(1,ikb),1,dvpsi(1,ibnd),1) [all …]
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H A D | h_prec.f90 | 37 INTEGER :: ibnd, nbnd_, ig, ikk, ikq, npwq local 47 DO ibnd = 1, nbnd_ 50 aux (ig) = g2kin (ig) * evq (ig, ibnd) 57 eprec(ibnd) = DDOT(2*npwx*npol,evq(1,ibnd),1,aux(1),1) 59 eprec(ibnd) = 2.0_dp*DDOT(2*npwq,evq(1,ibnd),1,aux(1),1) 62 IF (gstart==2) eprec(ibnd) = eprec(ibnd)-DBLE(evq(1,ibnd))*DBLE(aux(1)) 64 eprec(ibnd) = DDOT(2*npwq,evq(1,ibnd),1,aux(1),1) 66 eprec(ibnd) = 1.35_dp * eprec(ibnd) 73 DO ibnd = 1, nbnd_ 79 h_diag(ig,ibnd)=1.0_dp/max(1.0_dp,g2kin(ig)/eprec(ibnd)) [all …]
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H A D | ccgsolve_all.f90 | 152 do ibnd = 1, nbnd 153 indb(ibnd) = ibnd 168 do ibnd = n_start, n_end ; ibnd_ = ibnd - n_start + 1 172 do ibnd = n_start, n_end ; ibnd_ = ibnd - n_start + 1 182 do ibnd = n_start, n_end ; ibnd_ = ibnd - n_start + 1 204 do ibnd = n_end, n_start, -1 ; ibnd_ = ibnd - n_start + 1 222 do ibnd = n_start, n_end ; ibnd_ = ibnd - n_start + 1 255 DO ibnd=1,lbnd 269 do ibnd = n_start, n_end ; ibnd_ = ibnd - n_start + 1 295 do ibnd = n_start, n_end ; ibnd_ = ibnd - n_start + 1 [all …]
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H A D | commutator_Vhubx_psi.f90 | 230 proj1(ibnd,ihubst) = zdotc (npw, swfcatomk(:,ihubst), 1, evc(:,ibnd), 1) 231 proj2(ibnd,ihubst) = zdotc (npw, dkwfcatomk(:,ihubst), 1, evc(:,ibnd), 1) 279 trm(:,ibnd) = aux_1234(:) * proj1(ibnd,ihubst2) + & ! term_1234 285 trm(:,ibnd) = trm(:,ibnd) + swfcatomk(:,ihubst1) * & 293 IF (m1 == m2) termi(:,ibnd) = termi(:,ibnd) + 0.5d0 * trm(:,ibnd) 294 termi(:,ibnd) = termi(:,ibnd) - nsaux * trm(:,ibnd) 304 dpsi(:,ibnd) = dpsi(:,ibnd) + (0.d0,-1.d0) * termi(:,ibnd) * & 339 trm(:,ibnd) = aux_1234(:) * proj1(ibnd,ihubst2) + & ! term_1234 345 trm(:,ibnd) = trm(:,ibnd) + swfcatomk(:,ihubst1) & 353 termi(:,ibnd) = termi(:,ibnd) + nsaux * trm(:,ibnd) ! sign change [all …]
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H A D | lr_dot.f90 | 41 INTEGER :: ibnd, ik local 84 DO ibnd=1,nbnd 86 temp_gamma = temp_gamma + 2.D0*wg(ibnd,1)*DDOT(2*ngk(1),x(:,ibnd,1),1,y(:,ibnd,1),1) 90 IF (gstart==2) temp_gamma = temp_gamma - wg(ibnd,1)*dble(x(1,ibnd,1))*dble(y(1,ibnd,1)) 123 lr_dot = lr_dot + wk(ikk) * dot_product(x(:,ibnd,ik),y(:,ibnd,ik)) 160 dot_product( x(1:npwq,ibnd,ik), y(1:npwq,ibnd,ik) ) 273 INTEGER :: ibnd, jbnd local 277 DO ibnd=1,nbnd1 278 DO jbnd=ibnd,nbnd2 318 INTEGER :: ibnd local [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/src/ |
H A D | transport.f90 | 187 vkk(:, ibnd) = REAL(vmef(:, ibndmin - 1 + ibnd, ibndmin - 1 + ibnd, ikk)) 194 IF (ABS(vkk(1, ibnd)**2 + vkk(2, ibnd)**2 + vkk(3, ibnd)**2 ) > eps4) & 203 vkk(:, ibnd) = 2.0 * REAL(dmef(:, ibndmin - 1 + ibnd, ibndmin - 1 + ibnd, ikk)) 210 IF (ABS(vkk(1, ibnd)**2 + vkk(2, ibnd)**2 + vkk(3, ibnd)**2 ) > eps4) & 778 vkk(:, ibnd) = REAL(vmef_all(:, ibndmin - 1 + ibnd, ibndmin - 1 + ibnd, ikk)) 787 tdf_sigma_m(i, j, ibnd, ik) = vkk(i, ibnd) * vkk(j, ibnd) * tau 853 vkk(:, ibnd) = REAL(vmef_all(:, ibndmin - 1 + ibnd, ibndmin - 1 + ibnd, ikk)) 862 tdf_sigma_m(i, j, ibnd, ik) = vkk(i, ibnd) * vkk(j, ibnd) * tau 983 vkk(:, ibnd) = REAL(vmef(:, ibndmin - 1 + ibnd, ibndmin - 1 + ibnd, ikk)) 1192 vkk(:, ibnd) = REAL(vmef(:, ibndmin - 1 + ibnd, ibndmin - 1 + ibnd, ikk)) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/ |
H A D | argos_diana_hbond_init.F | 11 integer ibnd(msb,2),ihbnd(msa) 24 if(snam(ibnd(i,j))(6:7).eq.' O'.or. 25 + snam(ibnd(i,j))(6:7).eq.' N'.or. 26 + snam(ibnd(i,j))(6:7).eq.' S') ihbnd(ibnd(i,j))=-1 34 if(ihbnd(ibnd(i,k)).eq.-1) then 36 + snam(ibnd(i,j))(6:7).eq.'2H'.or. 37 + snam(ibnd(i,j))(6:7).eq.'3H'.or. 38 + snam(ibnd(i,j))(6:7).eq.'4H'.or. 39 + snam(ibnd(i,j))(6:7).eq.'5H'.or. 40 + snam(ibnd(i,j))(6:7).eq.'6H'.or. [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/ |
H A D | argos_diana_hbond_init.F | 11 integer ibnd(msb,2),ihbnd(msa) 24 if(snam(ibnd(i,j))(6:7).eq.' O'.or. 25 + snam(ibnd(i,j))(6:7).eq.' N'.or. 26 + snam(ibnd(i,j))(6:7).eq.' S') ihbnd(ibnd(i,j))=-1 34 if(ihbnd(ibnd(i,k)).eq.-1) then 36 + snam(ibnd(i,j))(6:7).eq.'2H'.or. 37 + snam(ibnd(i,j))(6:7).eq.'3H'.or. 38 + snam(ibnd(i,j))(6:7).eq.'4H'.or. 39 + snam(ibnd(i,j))(6:7).eq.'5H'.or. 40 + snam(ibnd(i,j))(6:7).eq.'6H'.or. [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/Gamma/ |
H A D | a_h.f90 | 47 DO ibnd = 1,nbnd 50 IF (gstart==2) h(1,ibnd) = cmplx( dble(h(1,ibnd)),0.d0,kind=DP) 52 ah(j,ibnd) = (g2kin(j)-e(ibnd)) * h(j,ibnd) 56 DO ibnd = 1,nbnd, 2 59 IF (ibnd<nbnd) THEN 62 psic (dfftp%nl (j)) = evc(j,ibnd) + (0.0d0,1.d0)* evc(j,ibnd+1) 63 dpsic(dfftp%nl (j)) = h(j,ibnd) + (0.0d0,1.d0)* h(j,ibnd+1) 88 ah(j,ibnd ) = ah(j,ibnd) +cmplx( dble(fp), aimag(fm),kind=DP) 89 ah(j,ibnd+1) = ah(j,ibnd+1)+cmplx(aimag(fp),- dble(fm),kind=DP) 93 ah(j,ibnd) = ah(j,ibnd) + dpsic (dfftp%nl(j)) [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/simple_transport/src/ |
H A D | vband_ibz.f90 | 22 integer :: i,j,k,n,ik,ibnd,nktot,nm,np local 34 do ibnd=1,nbnd 52 vk(ibnd,n,1) = ( etk(ibnd,eqk(np))-etk(ibnd,eqk(nm)) )/(2.0/nk1) 53 dfk(ibnd,n,1) = ( etk(ibnd,eqk(np))-etk(ibnd,eqk(n)) )/(2.0/nk1) 67 vk(ibnd,n,2) = ( etk(ibnd,eqk(np))-etk(ibnd,eqk(nm)) )/(2.0/nk2) 68 dfk(ibnd,n,2) = ( etk(ibnd,eqk(np))-etk(ibnd,eqk(n)) )/(2.0/nk2) 82 vk(ibnd,n,3) = ( etk(ibnd,eqk(np))-etk(ibnd,eqk(nm)) )/(2.0/nk3) 83 dfk(ibnd,n,3) = ( etk(ibnd,eqk(np))-etk(ibnd,eqk(n)) )/(2.0/nk3) 93 do ibnd=1,nbnd 96 vaux(j,:) = vk(ibnd,:,j) ! temporary vector [all …]
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