/dports/science/quantum-espresso/q-e-qe-6.7.0/XSpectra/src/ |
H A D | io_routines.f90 | 112 ALLOCATE(a_all(xnitermax,nkstot)) 113 ALLOCATE(b_all(xnitermax,nkstot)) 206 a(1:xnitermax,i,1:nkstot)=a_all(1:ncalcv_max,1:nkstot) 207 b(1:xnitermax,i,1:nkstot)=b_all(1:ncalcv_max,1:nkstot) 218 IF(nks.NE.nkstot) THEN 221 xnorm(1:n_lanczos,1:nkstot) = xnorm_all(1:n_lanczos,1:nkstot) 222 ncalcv(1:n_lanczos,1:nkstot) = ncalcv_all(1:n_lanczos,1:nkstot) 223 calculated(1:n_lanczos,1:nkstot) = calculated_all(1:n_lanczos,1:nkstot) 238 USE klist, ONLY: nkstot 272 nkstot=nkstot_r [all …]
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H A D | ipoolscatter.f90 | 26 INTEGER :: nsize, nkstot, nks local 30 INTEGER :: f_in(nsize,nkstot), f_out(nsize,nks) 49 rest = nkstot / kunit - ( nkstot / kunit / npool ) * npool
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/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/src/ |
H A D | poolgathering.f90 | 40 INTEGER, INTENT(in) :: nkstot local 54 rest = nkstot / kunit - (nkstot / kunit / npool) * npool 95 INTEGER, INTENT(in) :: nkstot local 111 nkst = 2 * (nkstot / 2 / npool) 112 rest = (nkstot - nkst * npool) / 2 159 INTEGER, INTENT(in) :: nkstot local 175 nkst = 2 * (nkstot / 2 / npool) 215 INTEGER, INTENT(in) :: nkstot local 229 rest = nkstot / kunit - (nkstot / kunit / npool) * npool 269 INTEGER, INTENT(in) :: nkstot local [all …]
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H A D | loadumat.f90 | 10 SUBROUTINE loadumat(nbndep, nbndsub, nks, nkstot, xxq, cu, cuq, lwin, lwinq, & argument 50 INTEGER, INTENT(in) :: nkstot local 62 LOGICAL :: lwin_big(nbndep, nkstot) 64 LOGICAL :: lwinq_big(nbndep, nkstot) 80 COMPLEX(KIND = DP) :: cu_big(nbndep, nbndsub, nkstot) 82 COMPLEX(KIND = DP) :: cuq_big(nbndep, nbndsub, nkstot) 98 DO ik = 1, nkstot 105 DO ik = 1, nkstot 130 DO ik = 1, nkstot 143 CALL fkbounds(nkstot, ik_start, ik_stop)
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H A D | kfold.f90 | 79 REAL(KIND = DP) :: xx_c(nkstot), yy_c(nkstot), zz_c(nkstot) 121 DO ik = 1, nkstot 138 DO ik = 1, nkstot 168 DO jk = 1, nkstot 225 DO ik = 1, nkstot 272 REAL(KIND = DP) :: xx_c(nkstot), yy_c(nkstot), zz_c(nkstot) 294 DO ik = 1, nkstot 311 DO ik = 1, nkstot 333 DO jk = 1, nkstot 486 DO ik = 1, nkstot [all …]
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H A D | wannierization.f90 | 32 USE pwcom, ONLY : nkstot 54 IF (num_kpts /= nkstot) CALL errore('wannierize', 'inconsistent nscf and elph k-grids', 1) 101 USE pwcom, ONLY : et, nbnd, nkstot, nks 127 REAL(KIND = DP) :: et_tmp(nbnd, nkstot) 130 CALL poolgather(nbnd, nkstot, nks, et(1:nbnd, 1:nks), et_tmp) 238 USE klist, ONLY : nks, nkstot 301 CALL loadumat(nbnd, n_wannier, nks, nkstot, xxq, cu, cuq, lwin, lwinq, exband) 361 USE klist, ONLY : nkstot 383 ALLOCATE(umat_all(nbnd, nbnd, nkstot), STAT = ierr) 393 DO ik = 1, nkstot
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
H A D | divide_et_impera.f90 | 26 INTEGER, INTENT(IN) :: nkstot local 28 INTEGER, INTENT(INOUT) :: isk(nkstot) 30 REAL (DP), INTENT(INOUT) :: xk(3,nkstot) 32 REAL (DP), INTENT(INOUT) :: wk(nkstot) 42 nks = nkstot 46 IF ( MOD( nkstot, kunit ) /= 0 ) & 54 rest = ( nkstot - nks * npool ) / kunit 86 INTEGER, INTENT(IN) :: nkstot local 99 nkbl = nkstot / kunit 129 INTEGER, INTENT(IN) :: nkstot local [all …]
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H A D | para.f90 | 35 INTEGER, INTENT(IN) :: nkstot local 60 rest = nkstot / kunit - ( nkstot / kunit / npool ) * npool 102 INTEGER, INTENT(IN) :: nkstot local 115 rest = ( nkstot - nks1 * npool ) / kunit 169 INTEGER :: nkstot local 171 REAL(DP) :: vec(length,nkstot) 182 IF ( MOD( nkstot, kunit ) /= 0 ) & 187 rest = ( nkstot - nks1 * npool ) / kunit 250 INTEGER :: nkstot local 252 INTEGER :: ivec(length,nkstot) [all …]
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H A D | set_kup_and_kdw.f90 | 24 integer :: npk, isk (npk), nkstot local 35 if (2*nkstot > npk) call errore ('set_kup_and_kdw','too many k points',nkstot) 36 do ik = 1, nkstot 37 xk(:,ik+nkstot)= xk(:,ik) 38 wk (ik+nkstot) = wk(ik) 40 isk(ik+nkstot) = 2 42 nkstot = 2 * nkstot
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H A D | weights.f90 | 19 nkstot, wk, xk, nelec, nelup, neldw, & 51 DO ik = 1, nkstot 57 DO ik = 1, nkstot 73 CALL tetra_weights( nkstot, nspin, nbnd, nelup, et, ef_up, wg, 1, isk ) 78 CALL tetra_weights( nkstot, nspin, nbnd, nelec, et, ef, wg, 0, isk ) 103 CALL poolscatter( nbnd, nkstot, wg, nks, wg ) 153 CALL poolrecover( wg, nbnd, nkstot, nks ) 172 nkstot, wk, xk, nelec, nelup, neldw, & 204 DO ik = 1, nkstot 249 CALL poolscatter( nbnd, nkstot, wg, nks, wg ) [all …]
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H A D | setup.f90 | 489 nkstot = nks_start 491 wk(1:nkstot) = wk_start(1:nks_start) 496 allocate(nx_el(nkstot,3)) 503 DO ik=1,nkstot 509 if(nspin==2) nx_el(nkstot+1:2*nkstot,:) = nx_el(1:nkstot,:) + nkstot 558 one = SUM (wk(1:nkstot)) 559 IF ( one > 0.0_dp ) wk(1:nkstot) = wk(1:nkstot) / one 577 nk1, nk2, nk3, nkstot, xk ) 606 wk(1:nkstot) = wk(1:nkstot) * degspin 615 IF ( nkstot > npk ) CALL errore( 'setup', 'too many k points', nkstot ) [all …]
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H A D | scale_h.f90 | 22 USE klist, ONLY : xk, wk, nkstot 41 CALL cryst_to_cart( nkstot, xk, at_old, - 1 ) 42 CALL cryst_to_cart( nkstot, xk, bg, + 1 ) 51 ( nkstot > 1 .OR. ABS(xk(1,1)**2+xk(2,1)**2+xk(3,1)**2) > eps8 ) ) THEN 52 IF ( iverbosity > 0 .OR. nkstot < 100 ) THEN 54 DO ik = 1, nkstot
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H A D | print_ks_energies.f90 | 52 USE klist, ONLY : xk, ngk, nks, nkstot, wk 73 IF (nkstot >= 100 .and. iverbosity <= 0 ) THEN 78 ALLOCATE ( ngk_g (nkstot) ) 82 CALL ipoolrecover( ngk_g, 1, nkstot, nks ) 101 DO ik = 1, nkstot 106 IF ( ik == ( 1 + nkstot / 2 ) ) WRITE( stdout, 9016) 216 USE klist, ONLY : nkstot, wk 235 k_loop: DO ik = 1, nkstot
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H A D | a2fmod.f90 | 26 USE klist, ONLY : nks, nkstot, xk, wk 44 WRITE( iuna2Fsave, * ) nbnd, nkstot 46 WRITE( iuna2Fsave, * ) ((xk(i,ik), i=1,3), ik=1,nkstot) 47 WRITE( iuna2Fsave, * ) wk(1:nkstot)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/ |
H A D | setup_nscf.f90 | 33 ltetra, nkstot, qnorm 101 nkstot = nks_start 102 xk(:,1:nkstot) = xk_start(:,1:nkstot) 103 wk(1:nkstot) = wk_start(1:nkstot) 124 at, bg, npk, nkstot, xk, wk, t_rev) 129 CALL set_kplusq_nc( xk, wk, xq, nkstot, npk) 131 CALL set_kplusq( xk, wk, xq, nkstot, npk) 163 CALL set_kup_and_kdw( xk, wk, isk, nkstot, npk ) 176 wk(1:nkstot) = wk(1:nkstot) * degspin 184 IF ( nkstot > npk ) CALL errore( 'setup_nscf', 'too many k points', nkstot ) [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/src/ |
H A D | lr_setup_nscf.f90 | 30 nkstot, qnorm 89 nkstot = nks_start 90 xk(:,1:nkstot) = xk_start(:,1:nkstot) 91 wk(1:nkstot) = wk_start(1:nkstot) 98 bg, nk1*nk2*nk3, k1,k2,k3, nk1,nk2,nk3, nkstot, xk, wk) 106 at, bg, npk, nkstot, xk, wk, t_rev) 110 CALL set_kplusq( xk, wk, xq, nkstot, npk ) 119 CALL set_kup_and_kdw( xk, wk, isk, nkstot, npk ) 132 wk(1:nkstot) = wk(1:nkstot) * degspin 140 IF ( nkstot > npk ) CALL errore( 'lr_setup_nscf', 'too many k points', nkstot ) [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/ |
H A D | read_proj.f90 | 12 SUBROUTINE read_xml_proj ( filename, ierr, natomwfc, nbnd, nkstot, & argument 22 INTEGER, INTENT(OUT) :: ierr, natomwfc, nbnd, nkstot, nspin local 59 nkstot = num_k_points 60 IF ( nspin == 2 ) nkstot = 2*nkstot 61 ALLOCATE ( xk(3,nkstot) , wk(nkstot) ) 62 ALLOCATE ( et(nbnd, nkstot) ) 63 ALLOCATE ( projs(natomwfc, nbnd, nkstot) ) 93 ALLOCATE ( ovps(natomwfc,natomwfc,nkstot) )
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H A D | bands.f90 | 220 DO ik=1,nkstot 356 ALLOCATE (et_(nbnd,nkstot)) 427 USE klist, ONLY : xk, nkstot, nks 444 ALLOCATE(xk_collect(3,nkstot)) 445 ALLOCATE(et_collect(nbnd,nkstot)) 450 last_k=nkstot 451 nks_eff=nkstot 453 nks_eff=nkstot/2 459 last_k=nkstot 525 REAL(dp), INTENT(IN) :: xk(3,nkstot), et(nbnd,nkstot) [all …]
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H A D | write_proj.f90 | 15 USE klist, ONLY : wk, xk, nkstot, nelec 24 COMPLEX(DP), INTENT(IN) :: projs(natomwfc,nbnd,nkstot) 25 COMPLEX(DP), INTENT(IN) :: ovps(natomwfc,natomwfc,nkstot) 37 num_k_points = nkstot / nspin_lsda 114 USE klist, ONLY : xk, nkstot 127 REAL(DP), INTENT(IN) :: proj(natomwfc,nbnd,nkstot) 139 nksinit=(nkstot/2)*(is-1)+1 140 nkslast=(nkstot/2)*is 141 nk_ = nkstot/2 145 nkslast=nkstot [all …]
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H A D | plan_avg.f90 | 21 USE klist, ONLY : nkstot, xk 89 ALLOCATE (averag( nat, nbnd, nkstot)) 90 ALLOCATE (plan(dfftp%nr3, nbnd, nkstot)) 113 WRITE (iunplot, '(3i8)') ninter, nkstot, nbnd 114 DO ik = 1, nkstot 158 USE klist, ONLY: nks, nkstot, xk, ngk, igk_k 170 real(DP) :: averag (nat, nbnd, nkstot), plan (dfftp%nr3, nbnd, nkstot) 286 CALL poolrecover (plan, dfftp%nr3 * nbnd, nkstot, nks) 287 CALL poolrecover (averag, nat * nbnd, nkstot, nks) 288 CALL poolrecover (xk, 3, nkstot, nks)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/ |
H A D | additional_kpoints.f90 | 32 SUBROUTINE add_additional_kpoints(nkstot, xk, wk) argument 37 INTEGER,INTENT(inout) :: nkstot local 53 nkstot_old = nkstot 56 xk_old = xk(1:3, 1:nkstot) 57 wk_old = wk(1:nkstot) 59 nkstot = 0 65 nkstot = nkstot_old + nkstot_add 66 … IF(nkstot>npk) CALL errore("add_kpoint", "Number of k-points exceeded: increase npk in pwcom", 1) 81 nkstot = nkstot_old + nkstot_add*nqtot 82 … IF(nkstot>npk) CALL errore("add_kpoint", "Number of k-points exceeded: increase npk in pwcom", 1)
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H A D | read_cards.f90 | 80 nkstot = 1 721 nkstot = 0 747 nkaux=nkstot 748 ALLOCATE(xkaux(3,nkstot), wkaux(nkstot)) 806 IF (wkaux(i)==0) nkstot=nkstot+1 808 ALLOCATE ( xk(3,nkstot), wk(nkstot) ) 830 ALLOCATE(xkaux(3,nkstot), wkaux(nkstot)) 841 ALLOCATE ( xk(3,nkstot), wk(nkstot) ) 849 ALLOCATE ( xk(3, nkstot), wk(nkstot) ) 860 nkstot = 1 [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/simple/ |
H A D | read_export.f90 | 60 write(stdout,*) "nkstot=", nkstot 62 IF( nkstot > 0 ) THEN 74 nkbl = nkstot / kunit 80 nkr = ( nkstot - nkl * npool ) / kunit 150 allocate( ngk_g( nkstot ) ) 160 npwx_g = MAXVAL( ngk_g( 1:nkstot ) ) 164 allocate( igwk( npwx_g,nkstot ) ) 170 DO ik = 1, nkstot 205 call poolrecover (et, nbnd, nkstot, nks) 212 do ik = 1, nkstot [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/bse/ |
H A D | read_export.f90 | 58 write(stdout,*) "nkstot=", nkstot 60 IF( nkstot > 0 ) THEN 62 IF( ( kunit < 1 ) .OR. ( MOD( nkstot, kunit ) /= 0 ) ) & 68 iks = global_kpoint_index (nkstot, 1) 129 allocate( ngk_g( nkstot ) ) 139 npwx_g = MAXVAL( ngk_g( 1:nkstot ) ) 143 allocate( igwk( npwx_g,nkstot ) ) 149 DO ik = 1, nkstot 183 call poolrecover (et, nbnd, nkstot, nks) 189 do ik = 1, nkstot [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/ |
H A D | initialize_ph.f90 | 14 USE klist, ONLY : nks, nkstot 31 nksqtot = nkstot/2 42 nksqtot = nkstot 54 nksqtot = nkstot / 4 65 nksqtot = nkstot / 2
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