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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/Gamma/
H A Dsolve_ph.f9029 INTEGER :: npw, nu, i, ibnd, jbnd, info, iter, mode_done, ik local
46 npw = ngk(ik)
47 DO i = 1,npw
55 DO i = 1,npw
58 CALL zvscal(npw,npwx,nbnd,diag,evc,work)
59 CALL calbec (npw, work, evc, overlap)
112 CALL cgsolve (A_h,npw,evc,npwx,nbnd,overlap,nbnd, &
H A Ddvpsi_kb.f9033 INTEGER :: npw, ibnd, ir, ih, jkb, ig, na, ng, mu, nt local
93 npw = ngk(ik)
96 CALL vloc_psi_gamma(npwx, npw, nbnd, evc, dv, dvpsi)
115 DO ig = 1,npw
123 CALL calbec ( npw, work, evc, bec1 )
124 CALL calbec ( npw, vkb(:,jkb+1:jkb+nh(nt)), evc, bec2 )
133 CALL dgemm ('N', 'N', 2*npw, nbnd, nh(nt), 1.d0, vkb(1,jkb+1), &
135 CALL dgemm ('N', 'N', 2*npw, nbnd, nh(nt), 1.d0, work, &
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A Dstres_hub.f90142 npw = ngk(ik)
402 npw = ngk(ik)
556 npw = ngk(ik)
711 npw = ngk(ik)
854 npw = ngk(ik)
1002 npw = ngk(ik)
1016 DO ig = 1, npw
1068 IF (ipol.EQ.jpol) dwfc(1:npw,:) = dwfc(1:npw,:) - wfcU(1:npw,:)*0.5d0
1230 npw = ngk(ik)
1427 npw = ngk(ik)
[all …]
H A Datomic_wfc.f9041 i0, i1, i2, i3, nwfcm, npw local
57 npw = ngk(ik)
59 ALLOCATE( ylm (npw,(lmax_wfc+1)**2), chiq(npw,nwfcm,ntyp), &
60 sk(npw), gk(3,npw), qg(npw) )
62 DO ig = 1, npw
72 CALL ylmr2( (lmax_wfc+1)**2, npw, gk, qg, ylm )
75 CALL divide( inter_bgrp_comm,npw,ig_start,ig_end )
110 ALLOCATE( aux(npw) )
236 ALLOCATE(chiaux(npw))
/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/
H A Dpcgreen.f9045 integer :: npw, ibnd, ig, lter local
61 npw = ngk(ik)
68 CALL zgemm( 'C', 'N', nbnd_occ (ik), nbnd_occ (ik), npw, &
87 CALL zgemm( 'N', 'N', npw, nbnd_occ(ik), nbnd_occ(ik), &
101 npwx, npw, thresh, ik, lter, conv_root, anorm, &
H A Ddvpsi_e.f9049 integer :: npw local
88 npw = ngk(ikk)
89 CALL orthogonalize(dpsi, evc, ikk, ikk, dvpsi, npw, .false.)
106 h_diag, npwx, npw, thresh, ik, lter, conv_root, anorm, &
134 … if (n_end >= n_start) CALL calbec (npw, vkb, dvpsi(:,n_start:n_end), becp , n_end-n_start+1 )
136 CALL calbec (npw, vkb, dvpsi, becp )
138 CALL s_psi(npwx,npw,nbnd,dvpsi,spsi)
H A Ddvkb3.f9031 integer :: npw, jpol, nt, na, ikb, jkb, ig, ikk local
41 npw = ngk(ikk)
43 allocate (gk(3, npw))
44 allocate (g2kin(npw))
46 do ig = 1, npw
75 do ig = 1, npw
/dports/science/quantum-espresso/q-e-qe-6.7.0/KS_Solvers/ParO/
H A Dparo_gamma_new.f9043 npwx, npw, nbnd, evc, eig, btype, ethr, notconv, nhpsi ) argument
59 INTEGER, INTENT(IN) :: npw, npwx, nbnd local
105 call h_psi (npwx,npw,nbnd,psi,hpsi) ! computes H*psi
106 call s_psi (npwx,npw,nbnd,psi,spsi) ! computes S*psi
113 CALL rotate_HSpsi_gamma ( npwx, npw, nbnd, nbnd, psi, hpsi, overlap, spsi, eig )
116 CALL protate_HSpsi_gamma( npwx, npw, nbnd, nbnd, psi, hpsi, overlap, spsi, eig )
180 CALL bpcg_gamma(hs_psi, g_1psi, psi, spsi, npw, npwx, nbnd, how_many, &
198 CALL rotate_HSpsi_gamma ( npwx, npw, ndiag, ndiag, psi, hpsi, overlap, spsi, ew )
201 CALL protate_HSpsi_gamma( npwx, npw, ndiag, ndiag, psi, hpsi, overlap, spsi, ew )
H A Dparo_k_new.f9043 npwx, npw, nbnd, npol, evc, eig, btype, ethr, notconv, nhpsi ) argument
59 INTEGER, INTENT(IN) :: npw, npwx, nbnd, npol local
105 call h_psi (npwx,npw,nbnd,psi,hpsi) ! computes H*psi
106 call s_psi (npwx,npw,nbnd,psi,spsi) ! computes S*psi
113 CALL rotate_HSpsi_k ( npwx, npw, nbnd, nbnd, npol, psi, hpsi, overlap, spsi, eig )
116 CALL protate_HSpsi_k( npwx, npw, nbnd, nbnd, npol, psi, hpsi, overlap, spsi, eig )
179 CALL bpcg_k(hs_psi, g_1psi, psi, spsi, npw, npwx, nbnd, npol, how_many, &
197 CALL rotate_HSpsi_k ( npwx, npw, ndiag, ndiag, npol, psi, hpsi, overlap, spsi, ew )
200 CALL protate_HSpsi_k( npwx, npw, ndiag, ndiag, npol, psi, hpsi, overlap, spsi, ew )
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/
H A Dargos_partition.F21 npw=ga_nnodes()
26 if (mod(npw,npg).ne.0) then
30 grp_size=npw/npg
46 write(*,1001) npw
/dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/
H A Dargos_partition.F21 npw=ga_nnodes()
26 if (mod(npw,npg).ne.0) then
30 grp_size=npw/npg
46 write(*,1001) npw
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/
H A Dadd_shift_us.f9068 INTEGER :: npw, ik, is, ibnd, ih, jh, na, nt, ikb, jkb, ijkb0 local
82 npw = ngk(ik)
84 IF ( nkb > 0 ) CALL init_us_2( npw, igk_k(1,ik), xk(1,ik), vkb )
86 CALL calbec ( npw, vkb, evc, rbecp )
159 INTEGER :: npw, ik, is, ibnd, ih, jh, na, nt, ikb, jkb, ijkb0 local
170 npw = ngk(ik)
172 IF ( nkb > 0 ) CALL init_us_2( npw, igk_k(1,ik), xk(1,ik), vkb )
174 CALL calbec( npw, vkb, evc, becp )
H A Dpw2wannier90.f901817 evcq(1:npw,n) = psic(dffts%nl (igk_k(1:npw,ik) ) )
3465 psic(dffts%nl (igk_k (1:npw,ik) ) ) = evc (1:npw,ibnd)
3825 psic_nc(dffts%nl (igk_k (1:npw,ik) ), 1) = evc (1:npw,ibnd)
4088 gf_spinor(istart:istart+npw-1, iw) = gf(1:npw, iw)
4097 gf_spinor(1:npw, iw) = gf(1:npw, iw) * fac(1)
4128 npw = ngk(ik)
4129 ALLOCATE( gk(3,npw), qg(npw), ylm(npw,lmax2), sk(npw), radial(npw,0:lmax) )
4131 DO ig = 1, npw
4157 DO ig=1,npw
4563 DO igv=1,npw
[all …]
H A Dwannier_proj.f9042 INTEGER :: current_spin, npw, i,j,k, ierr, ibnd, iwan local
49 npw = ngk(ik)
65 do k=1,npw
79 pp (iwan, ibnd) = DOT_PRODUCT (trialwf (1:npw, iwan), evc (1:npw, ibnd) )
109 call ZGEMM('N', 'C', npw, nwan, nbnd, ONE, evc, &
/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/pw4gww/
H A Dsemicore_read.f9083 fac(1:npw)=vg_q(1:npw)
131 call splitwf(tmp_wfc,tmp_g,npw,ig_l2g,mpime,nproc,ionode_id,intra_pool_comm)
139 psic(dffts%nl(igk_k(1:npw,1))) = tmp_wfc(1:npw)
140 psic(dffts%nlm(igk_k(1:npw,1))) = CONJG( tmp_wfc(1:npw) )
153 call splitwf(psi_all(:,ii),tmp_g,npw,ig_l2g,mpime,nproc,ionode_id,intra_pool_comm)
171 …call dgemm('T','N',num_nbnds,num_nbnds,2*npw,2.d0,psi_all,2*npwx,psi_all,2*npwx,0.d0,o_mat,num_nbn…
189 … call dgemm('T','N',num_nbnds,num_nbnds,2*npw,2.d0,psi_all,2*npwx,evc,2*npwx,0.d0,o_mat,num_nbnds)
H A Denergies_xc.f90208 USE wvfct, ONLY : npwx,npw,nbnd, et,g2kin
251 IF ( nkb > 0 ) CALL init_us_2( npw, igk_k(1,1), xk(1,1), vkb )
262 g2kin(1:npw) = ( ( xk(1,1) + g(1,igk_k(1:npw,1)) )**2 + &
263 ( xk(2,1) + g(2,igk_k(1:npw,1)) )**2 + &
264 ( xk(3,1) + g(3,igk_k(1:npw,1)) )**2 ) * tpiba2
272 call h_psi( npwx, npw, nbnd, psi, hpsi )
282 do ig=1,npw
301 CALL vhpsi( npwx, npw, nbnd, psi, hpsi )
305 do ig=1,npw
329 call vexx( npwx, npw, nbnd, psi, hpsi )
[all …]
/dports/science/wannier90/wannier90-3.1.0/pwscf/v6.3/
H A Dpw2wannier90.f901802 evcq(1:npw,n) = psic(dffts%nl (igk_k(1:npw,ik) ) )
3430 psic(dffts%nl (igk_k (1:npw,ik) ) ) = evc (1:npw,ibnd)
3790 psic_nc(dffts%nl (igk_k (1:npw,ik) ), 1) = evc (1:npw,ibnd)
4053 gf_spinor(istart:istart+npw-1, iw) = gf(1:npw, iw)
4062 gf_spinor(1:npw, iw) = gf(1:npw, iw) * fac(1)
4093 npw = ngk(ik)
4094 ALLOCATE( gk(3,npw), qg(npw), ylm(npw,lmax2), sk(npw), radial(npw,0:lmax) )
4096 DO ig = 1, npw
4122 DO ig=1,npw
4528 DO igv=1,npw
[all …]
/dports/science/wannier90/wannier90-3.1.0/pwscf/v6.4/
H A Dpw2wannier90.f901802 evcq(1:npw,n) = psic(dffts%nl (igk_k(1:npw,ik) ) )
3430 psic(dffts%nl (igk_k (1:npw,ik) ) ) = evc (1:npw,ibnd)
3790 psic_nc(dffts%nl (igk_k (1:npw,ik) ), 1) = evc (1:npw,ibnd)
4053 gf_spinor(istart:istart+npw-1, iw) = gf(1:npw, iw)
4062 gf_spinor(1:npw, iw) = gf(1:npw, iw) * fac(1)
4093 npw = ngk(ik)
4094 ALLOCATE( gk(3,npw), qg(npw), ylm(npw,lmax2), sk(npw), radial(npw,0:lmax) )
4096 DO ig = 1, npw
4122 DO ig=1,npw
4528 DO igv=1,npw
[all …]
/dports/science/wannier90/wannier90-3.1.0/pwscf/v6.5/
H A Dpw2wannier90.f901801 evcq(1:npw,n) = psic(dffts%nl (igk_k(1:npw,ik) ) )
3446 psic(dffts%nl (igk_k (1:npw,ik) ) ) = evc (1:npw,ibnd)
3806 psic_nc(dffts%nl (igk_k (1:npw,ik) ), 1) = evc (1:npw,ibnd)
4069 gf_spinor(istart:istart+npw-1, iw) = gf(1:npw, iw)
4078 gf_spinor(1:npw, iw) = gf(1:npw, iw) * fac(1)
4109 npw = ngk(ik)
4110 ALLOCATE( gk(3,npw), qg(npw), ylm(npw,lmax2), sk(npw), radial(npw,0:lmax) )
4112 DO ig = 1, npw
4138 DO ig=1,npw
4544 DO igv=1,npw
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/bse/
H A Dread_export.f90111 npw = npwx
112 call gk_sort (xk (1, ik+iks-1), ngm, g, ecutwfc / tpiba2, npw, kisort(1), g2kin)
116 DO ig = 1, npw
122 igk_l2g( npw+1 : npwx, ik ) = 0
124 ngk (ik) = npw
238 CALL gk_sort (xk (1, ik+iks-1), ngm, g, ecutwfc / tpiba2, npw, igk_k(1,1), g2kin)
241 CALL init_us_2(npw, igk_k(1,1), xk(1, ik), vkb)
247 CALL calbec ( npw, vkb, evc, becp )
249 CALL s_psi(npwx, npw, nbnd, evc, sevc)
/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/head/
H A Dsolve_head.f90282 npw = ngk(ik)
287 npwq = npw
288 call init_us_2 (npw, igk_k(1,ik), xk (1, ik), vkb)
320 psi_v(dffts%nl(igk_k(1:npw,ik)),ibnd) = evc(1:npw,first_b+ibnd-1)
341 CALL ZGEMM( 'C', 'N', nbnd_occ (ik), nbnd_occ (ik), npw, &
351 CALL calbec(npw,vkb,evc,becp,nbnd_occ(ik))
352 CALL s_psi (npwx, npw, nbnd_occ(ik), evc, dpsi)
358 CALL ZGEMM( 'N', 'N', npw, nbnd_occ(ik), nbnd_occ(ik), &
362 dpsi_ipol(1:npw,1:lenb,jpol)=dvpsi(1:npw,first_b:last_b)
364 dvpsi(1:npw,1:lenb)=dpsi_ipol(1:npw,1:lenb,ipol)
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/KS_Solvers/PPCG/
H A Dppcg_gamma.f903 npwx, npw, nbnd, psi, e, btype, & argument
26 INTEGER, INTENT(IN) :: npwx, npw, nbnd, maxter local
35 REAL (DP), INTENT(IN) :: precondition(npw), ethr
111 npw2 = npw*2
136 CALL h_psi( npwx, npw, nbnd, psi, hpsi )
238 CALL h_psi( npwx, npw, nact, buffer1, buffer )
599 … w( 1+(i-1)*blocksz:MIN(i*blocksz,npw), j ) = hpsi( 1+(i-1)*blocksz:MIN(i*blocksz,npw), j ) &
606 … w( 1+(i-1)*blocksz:MIN(i*blocksz,npw), j ) = hpsi( 1+(i-1)*blocksz:MIN(i*blocksz,npw), j ) &
769 … w( 1+(i-1)*blocksz:MIN(i*blocksz,npw), j ) = hpsi( 1+(i-1)*blocksz:MIN(i*blocksz,npw), j ) &
776 … w( 1+(i-1)*blocksz:MIN(i*blocksz,npw), j ) = hpsi( 1+(i-1)*blocksz:MIN(i*blocksz,npw), j ) &
[all …]
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/eigensolvers/
H A Ddirect.py22 npw = len(H_GG)
23 eps_n = np.empty(npw)
24 md = MatrixDescriptor(npw, npw)
/dports/science/berkeleygw/BGW-2.0.0/examples/DFT/GaAs/abinit/reference/06-Wfnq_fi/
H A DGaAs.out210 P newkpt: treating 5 bands with npw= 169 for ikpt= 1 by node 0
211 P newkpt: treating 5 bands with npw= 162 for ikpt= 2 by node 0
212 P newkpt: treating 5 bands with npw= 168 for ikpt= 3 by node 0
213 P newkpt: treating 5 bands with npw= 162 for ikpt= 4 by node 0
214 P newkpt: treating 5 bands with npw= 162 for ikpt= 5 by node 0
215 P newkpt: treating 5 bands with npw= 165 for ikpt= 6 by node 0
216 P newkpt: treating 5 bands with npw= 164 for ikpt= 7 by node 0
217 P newkpt: treating 5 bands with npw= 164 for ikpt= 8 by node 0
218 P newkpt: treating 5 bands with npw= 168 for ikpt= 9 by node 0
219 P newkpt: treating 5 bands with npw= 164 for ikpt= 10 by node 0
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/simple/
H A Dread_export.f90132 npw = npwx
133 call gk_sort (xk (1, ik+iks-1), ngm, g, ecutwfc / tpiba2, npw, kisort(1), g2kin)
137 DO ig = 1, npw
143 igk_l2g( npw+1 : npwx, ik ) = 0
145 ngk (ik) = npw
261 CALL gk_sort (xk (1, ik+iks-1), ngm, g, ecutwfc / tpiba2, npw, igk_k(1,ik), g2kin)
264 CALL init_us_2(npw, igk_k(1,ik), xk(1, ik), vkb)
270 CALL calbec ( npw, vkb, evc, becp )
272 CALL s_psi(npwx, npw, nbnd, evc, sevc)

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