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Searched refs:num_kpts (Results 1 – 25 of 35) sorted by relevance

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/dports/science/wannier90/wannier90-3.1.0/src/
H A Dw90chk2chk.F90291 do nkp = 1, num_kpts
325 do nkp = 1, num_kpts
345 do nkp = 1, num_kpts
355 do nkp = 1, num_kpts
374 do k = 1, num_kpts
389 do l = 1, num_kpts
516 do nkp = 1, num_kpts
530 do nkp = 1, num_kpts
539 do nkp = 1, num_kpts
550 do k = 1, num_kpts
[all …]
H A Dw90spn2spn.F9096 use w90_parameters, only: num_bands, num_kpts
114 read (spn_unit, err=110, end=110) num_bands, num_kpts
123 do ik = 1, num_kpts
168 use w90_parameters, only: num_bands, num_kpts
193 do ik = 1, num_kpts
234 use w90_parameters, only: num_bands, num_kpts
250 write (spn_unit) num_bands, num_kpts
252 do ik = 1, num_kpts
277 use w90_parameters, only: num_bands, num_kpts
289 write (spn_unit, *) num_bands, num_kpts
[all …]
H A Dsitesym.F9055 use w90_parameters, only: num_bands, num_kpts
116 use w90_parameters, only: num_wann, num_bands, num_kpts
126 logical :: ldone(num_kpts)
170 use w90_parameters, only: num_wann, num_kpts
183 logical :: lfound(num_kpts)
207 do ik = 1, num_kpts
242 use w90_parameters, only: num_wann, num_kpts, u_matrix
253 logical :: ldone(num_kpts)
285 use w90_parameters, only: num_bands, num_kpts
291 logical :: lfound(num_kpts)
[all …]
H A Doverlap.F9057 call comms_array_split(num_kpts, counts, displs)
59 allocate (u_matrix(num_wann, num_wann, num_kpts), stat=ierr)
70 allocate (a_matrix(num_bands, num_wann, num_kpts), stat=ierr)
120 call comms_array_split(num_kpts, counts, displs)
150 if (nkp_tmp .ne. num_kpts) &
156 num_mmn = num_kpts*nntot
229 if (nkp_tmp .ne. num_kpts) &
238 num_amn = num_bands*num_proj*num_kpts
263 do n = 1, num_kpts
647 call comms_array_split(num_kpts, counts, displs)
[all …]
H A Dhamiltonian.F90187 real(kind=dp) :: eigval2(num_wann, num_kpts)
217 do loop_kpt = 1, num_kpts
233 do loop_kpt = 1, num_kpts
269 do loop_kpt = 1, num_kpts
298 do loop_kpt = 1, num_kpts
300 fac = exp(-cmplx_i*rdotk)/real(num_kpts, dp)
314 do loop_kpt = 1, num_kpts
659 do nkp = 1, num_kpts
661 fac = exp(-cmplx_i*rdotk)/real(num_kpts, dp)
708 m_matrix, wb, bk, num_kpts, kpt_latt, nntot
[all …]
H A Ddisentangle.F90118 do nkp = 1, num_kpts
241 do nkp = 1, num_kpts
298 do nkp = 1, num_kpts
698 do nkp = 1, num_kpts
870 do nkp = 1, num_kpts
905 do nkp = 1, num_kpts
1019 do nkp = 1, num_kpts
1031 do nkp = 1, num_kpts
1223 do nkp = 1, num_kpts
2863 do nkp = 1, num_kpts
[all …]
H A Dwannierise.F90218 do loop_kpt = 1, num_kpts
1661 do nkp = 1, num_kpts
1682 do nkp = 1, num_kpts
1770 rave = -rave/real(num_kpts, dp)
2267 do nkp = 1, num_kpts
2518 do nkp = 1, num_kpts
2586 do nkp = 1, num_kpts
2648 do nkp = 1, num_kpts
2670 omt1 = omt1/real(num_kpts, dp)
2671 omt2 = omt2/real(num_kpts, dp)
[all …]
H A Dparameters.F90416 integer, public, save :: num_kpts variable
1646 do k = 1, num_kpts
2086 do nkp = 1, num_kpts
2094 nntot = rows/num_kpts
2095 if (modulo(rows, num_kpts) /= 0) then
2119 do i = 1, num_kpts*nntot
2734 'Total points =', num_kpts
2744 do nkp = 1, num_kpts
3879 if (ntmp .ne. num_kpts) &
3887 do nkp = 1, num_kpts
[all …]
H A Dkmesh.F90105 do nkp = 1, num_kpts
288 do nkp = 1, num_kpts
322 do nkp = 1, num_kpts
327 do nkp2 = 1, num_kpts
361 do nkp = 1, num_kpts
386 do nkp = 1, num_kpts
479 do nkp = 1, num_kpts
502 do loop_s = 1, num_kpts
673 do nkp = 1, num_kpts
734 do nkp = 1, num_kpts
[all …]
H A Dwannier_lib.F90133 num_kpts = num_kpts_loc
136 allocate (kpt_latt(3, num_kpts), stat=ierr)
310 num_kpts = num_kpts_loc
313 allocate (kpt_latt(3, num_kpts), stat=ierr)
316 allocate (eigval(num_bands, num_kpts), stat=ierr)
336 call comms_array_split(num_kpts, counts, displs)
413 do loop_k = 1, num_kpts
H A Dplot.F9032 use w90_parameters, only: num_kpts, bands_plot, dos_plot, &
62 do nkp = 1, num_kpts
933 use w90_parameters, only: num_wann, num_bands, num_kpts, u_matrix, spin, &
1015 do loop_kpt = 1, num_kpts
1662 write (matunit, *) num_kpts, num_wann, num_wann
1664 do nkp = 1, num_kpts
1675 write (matunit, *) num_kpts, num_wann, num_bands
1676 do nkp = 1, num_kpts
1695 use w90_parameters, only: wb, bk, num_kpts, nntot
1711 write (file_unit, *) num_kpts, nntot
[all …]
/dports/science/wannier90/wannier90-3.1.0/src/postw90/
H A Dget_oper.F90192 do ik = 1, num_kpts
220 do ik = 1, num_kpts
353 do ik = 1, num_kpts
547 do ik = 1, num_kpts
691 do ik = 1, num_kpts
728 do ik = 1, num_kpts
845 do ik = 1, num_kpts
872 do ik = 1, num_kpts
990 do ik = 1, num_kpts
1067 do ik = 1, num_kpts
[all …]
H A Dgeninterp.F9073 integer :: kpt_unit, outdat_unit, num_kpts, ierr, i, j, k, enidx local
121 read (kpt_unit, *, err=106, end=106) num_kpts
124 call comms_bcast(num_kpts, 1)
139 allocate (kpointidx(num_kpts), stat=ierr)
141 allocate (kpoints(3, num_kpts), stat=ierr)
144 allocate (globaleig(num_wann, num_kpts), stat=ierr)
146 allocate (globaldeleig(num_wann, 3, num_kpts), stat=ierr)
165 call comms_array_split(num_kpts, counts, displs)
179 do i = 1, num_kpts
253 do i = 1, num_kpts
H A Dpostw90_common.F90238 call comms_bcast(num_kpts, 1)
415 allocate (kpt_latt(3, num_kpts), stat=ierr)
429 call comms_bcast(kpt_latt(1, 1), 3*num_kpts)
443 allocate (nnlist(num_kpts, nntot), stat=ierr)
458 allocate (bk(3, nntot, num_kpts), stat=ierr)
463 call comms_bcast(nnlist(1, 1), num_kpts*nntot)
464 call comms_bcast(neigh(1, 1), num_kpts*nntot/2)
468 call comms_bcast(bk(1, 1, 1), 3*nntot*num_kpts)
521 do loop_kpt = 1, num_kpts
576 allocate (ndimwin(num_kpts), stat=ierr)
[all …]
/dports/science/berkeleygw/BGW-2.0.0/PlotXct/
H A Dread_wannier.f9035 integer :: ib,iw,ii,jj,ik,ik2,num_bands,num_kpts,num_wann,ikmatch local
84 read(chk_unit) num_kpts ! Number of k-points
85 if(num_kpts < kg%nf) then
86 … if(peinf%inode == 0) write(0,'(a,i6,a,i6)') 'Need ', kg%nf, 'kpoints but file has only ', num_kpts
91 SAFE_ALLOCATE(kpt_latt, (3, num_kpts))
92 read(chk_unit) ((kpt_latt(ii,ik),ii=1,3),ik=1,num_kpts) ! K-points in lattice vectors
114 SAFE_ALLOCATE(u_matrix, (num_wann, num_wann, num_kpts))
115 read(chk_unit) (((u_matrix(ib,iw,ik),ib=1,num_wann),iw=1,num_wann),ik=1,num_kpts) ! U_matrix
124 do ik2 = 1, num_kpts
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dwannier90.F80 INTEGER :: num_kpts variable
164 num_kpts = num_kpts_loc
169 kpt_latt(1:3, 1:num_kpts) = kpt_latt_loc(1:3, 1:num_kpts)
170 DO nkp = 1, num_kpts
329 DO nkp = 1, num_kpts
368 DO nkp = 1, num_kpts
476 DO nkp = 1, num_kpts
511 DO nkp = 1, num_kpts
535 DO nkp = 1, num_kpts
615 DO nkp = 1, num_kpts
[all …]
H A Dqs_wannier90.F166 num_bands_tot, num_kpts, num_wann local
240 ALLOCATE (kpt_latt(3, num_kpts))
263 kpoint%nkp = num_kpts
264 ALLOCATE (kpoint%xkp(3, num_kpts), kpoint%wkp(num_kpts))
266 DO i = 1, num_kpts
285 ALLOCATE (nnlist(num_kpts, num_nnmax))
331 DO i = 1, num_kpts
400 ALLOCATE (nblist(num_kpts, nntot))
401 ALLOCATE (b_latt(3, num_kpts*nntot))
404 DO ik = 1, num_kpts
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dwannier90.F80 INTEGER :: num_kpts variable
164 num_kpts = num_kpts_loc
169 kpt_latt(1:3, 1:num_kpts) = kpt_latt_loc(1:3, 1:num_kpts)
170 DO nkp = 1, num_kpts
329 DO nkp = 1, num_kpts
368 DO nkp = 1, num_kpts
476 DO nkp = 1, num_kpts
511 DO nkp = 1, num_kpts
535 DO nkp = 1, num_kpts
615 DO nkp = 1, num_kpts
[all …]
H A Dqs_wannier90.F166 num_bands_tot, num_kpts, num_wann local
240 ALLOCATE (kpt_latt(3, num_kpts))
263 kpoint%nkp = num_kpts
264 ALLOCATE (kpoint%xkp(3, num_kpts), kpoint%wkp(num_kpts))
266 DO i = 1, num_kpts
285 ALLOCATE (nnlist(num_kpts, num_nnmax))
331 DO i = 1, num_kpts
400 ALLOCATE (nblist(num_kpts, nntot))
401 ALLOCATE (b_latt(3, num_kpts*nntot))
404 DO ik = 1, num_kpts
[all …]
/dports/science/wannier90/wannier90-3.1.0/doc/user_guide/
H A Dwannier.tex49 \item \verb#integer, intent(in) :: num_kpts#\\ The number of k-points on
56 \verb#real(kind=dp), dimension(3,num_kpts), intent(in) :: kpt_latt#\\
79 \item \verb#integer, dimension(num_kpts,num_nnmax),#
82 \item \verb#integer,dimension(3,num_kpts,num_nnmax),#
137 \cond $\verb#num_kpts# = \verb#mp_grid(1)# \times \verb#mp_grid(2)#
170 \item \verb#integer, intent(in) :: num_kpts#\\ The number of k-points on
177 \item \verb#real(kind=dp), dimension(3,num_kpts),#
201 \verb# dimension(num_bands,num_bands,nntot,num_kpts),#\\
212 \item \verb#real(kind=dp), dimension(num_bands,num_kpts),#
216 \item \verb#complex(kind=dp), dimension(num_wann,num_wann,num_kpts),#\\
[all …]
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/vasp/
H A Dinputs.py1039 num_kpts: int = 0,
1096 self.num_kpts = num_kpts
1283 num_kpts = 0
1343 num_kpts=int(divisions),
1399 if num_kpts <= 0:
1405 num_kpts=num_kpts,
1426 num_kpts=num_kpts,
1457 for i in range(5 + num_kpts, 5 + num_kpts + tet_number):
1465 num_kpts=num_kpts,
1499 elif self.num_kpts > 0:
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/src/
H A Dwannierization.f9042 INTEGER :: num_kpts local
52 num_kpts = mp_grid(1) * mp_grid(2) * mp_grid(3)
54 IF (num_kpts /= nkstot) CALL errore('wannierize', 'inconsistent nscf and elph k-grids', 1)
57 ALLOCATE(kpt_latt(3, num_kpts), STAT = ierr)
64 kpt_latt = xk_cryst(:, 1:num_kpts)
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/abinit/
H A Dabiobjects.py673 num_kpts=0, argument
725 self.num_kpts = num_kpts
736 assert num_kpts == 0
760 if num_kpts <= 0:
768 "ndivsm": num_kpts,
776 if len(kpts) != num_kpts:
783 "nkpt": num_kpts,
784 "kptnrm": np.ones(num_kpts),
931 num_kpts=ndivsm,
987 num_kpts=0,
[all …]
/dports/science/py-abipy/abipy-0.9.0/abipy/wannier90/
H A Dabiwan.py215 nrpts, num_kpts = len(self.irvec), self.ebands.nkpt
219 spin_vmatrix = np.empty((self.nsppol, num_kpts), dtype=object)
238 HH_q = np.zeros((num_kpts, num_wan, num_wan), dtype=complex)
240 for ik in range(num_kpts):
280 rmn *= (1.0 / num_kpts)
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_nnkpt4/
H A Dbenchmark.out.default.inp=wannier.win.args=-pp3 The number of rows in nnkpts must be a multiple of num_kpts

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