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/dports/science/quantum-espresso/q-e-qe-6.7.0/XSpectra/src/
H A Dio_routines.f90112 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 …]
H A Dipoolscatter.f9026 INTEGER :: nsize, nkstot, nks local
30 INTEGER :: f_in(nsize,nkstot), f_out(nsize,nks)
49 rest = nkstot / kunit - ( nkstot / kunit / npool ) * npool
/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/src/
H A Dpoolgathering.f9040 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 …]
H A Dloadumat.f9010 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)
H A Dkfold.f9079 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 …]
H A Dwannierization.f9032 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
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A Ddivide_et_impera.f9026 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 …]
H A Dpara.f9035 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 …]
H A Dset_kup_and_kdw.f9024 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
H A Dweights.f9019 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 …]
H A Dsetup.f90489 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 …]
H A Dscale_h.f9022 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
H A Dprint_ks_energies.f9052 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
H A Da2fmod.f9026 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)
/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/
H A Dsetup_nscf.f9033 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/src/
H A Dlr_setup_nscf.f9030 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/
H A Dread_proj.f9012 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) )
H A Dbands.f90220 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 …]
H A Dwrite_proj.f9015 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 …]
H A Dplan_avg.f9021 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)
/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/
H A Dadditional_kpoints.f9032 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)
H A Dread_cards.f9080 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/simple/
H A Dread_export.f9060 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/bse/
H A Dread_export.f9058 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/
H A Dinitialize_ph.f9014 USE klist, ONLY : nks, nkstot
31 nksqtot = nkstot/2
42 nksqtot = nkstot
54 nksqtot = nkstot / 4
65 nksqtot = nkstot / 2

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