/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/Gamma/ |
H A D | solve_ph.f90 | 29 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, &
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H A D | dvpsi_kb.f90 | 33 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, &
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
H A D | stres_hub.f90 | 142 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 …]
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H A D | atomic_wfc.f90 | 41 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))
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/ |
H A D | pcgreen.f90 | 45 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, &
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H A D | dvpsi_e.f90 | 49 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)
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H A D | dvkb3.f90 | 31 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
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/dports/science/quantum-espresso/q-e-qe-6.7.0/KS_Solvers/ParO/ |
H A D | paro_gamma_new.f90 | 43 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 )
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H A D | paro_k_new.f90 | 43 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 )
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/ |
H A D | argos_partition.F | 21 npw=ga_nnodes() 26 if (mod(npw,npg).ne.0) then 30 grp_size=npw/npg 46 write(*,1001) npw
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/ |
H A D | argos_partition.F | 21 npw=ga_nnodes() 26 if (mod(npw,npg).ne.0) then 30 grp_size=npw/npg 46 write(*,1001) npw
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/ |
H A D | add_shift_us.f90 | 68 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 )
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H A D | pw2wannier90.f90 | 1817 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 …]
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H A D | wannier_proj.f90 | 42 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, &
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/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/pw4gww/ |
H A D | semicore_read.f90 | 83 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)
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H A D | energies_xc.f90 | 208 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 …]
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/dports/science/wannier90/wannier90-3.1.0/pwscf/v6.3/ |
H A D | pw2wannier90.f90 | 1802 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 …]
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/dports/science/wannier90/wannier90-3.1.0/pwscf/v6.4/ |
H A D | pw2wannier90.f90 | 1802 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 …]
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/dports/science/wannier90/wannier90-3.1.0/pwscf/v6.5/ |
H A D | pw2wannier90.f90 | 1801 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/bse/ |
H A D | read_export.f90 | 111 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)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/head/ |
H A D | solve_head.f90 | 282 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/KS_Solvers/PPCG/ |
H A D | ppcg_gamma.f90 | 3 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 …]
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/eigensolvers/ |
H A D | direct.py | 22 npw = len(H_GG) 23 eps_n = np.empty(npw) 24 md = MatrixDescriptor(npw, npw)
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/dports/science/berkeleygw/BGW-2.0.0/examples/DFT/GaAs/abinit/reference/06-Wfnq_fi/ |
H A D | GaAs.out | 210 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/simple/ |
H A D | read_export.f90 | 132 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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