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/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/src/
H A Dlinear_solvers.f90150 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 …]
H A Dlr_exx_kernel.f90870 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 …]
H A Dlr_read_wf.f90191 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/pw4gww/
H A Dcgsolve_all_gamma.f90130 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 …]
H A Denergies_xc.f90153 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/
H A Dgmressolve_all.f90145 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 …]
H A Dadd_dkmds.f90110 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 …]
H A Dpsidspsi.f90126 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 …]
H A Ddvqpsi_us_only.f90103 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 …]
H A Dadd_for_charges.f90121 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 …]
H A Dcompute_nldyn.f90103 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 …]
H A Ddrhodvnl.f9055 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 …]
H A Ddvqhub_barepsi_us2.f90187 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/
H A Dcompute_ppsi.f9080 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A Dnew_occ.f9075 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/
H A Dadddvepsi_us.f9038 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 …]
H A Dh_prec.f9037 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 …]
H A Dccgsolve_all.f90152 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 …]
H A Dcommutator_Vhubx_psi.f90230 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 …]
H A Dlr_dot.f9041 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/src/
H A Dtransport.f90187 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/
H A Dargos_diana_hbond_init.F11 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/
H A Dargos_diana_hbond_init.F11 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/Gamma/
H A Da_h.f9047 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/simple_transport/src/
H A Dvband_ibz.f9022 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 …]

12345678910>>...22