/dports/science/wannier90/wannier90-3.1.0/src/ |
H A D | w90chk2chk.F90 | 291 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 …]
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H A D | w90spn2spn.F90 | 96 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 …]
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H A D | sitesym.F90 | 55 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 …]
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H A D | overlap.F90 | 57 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 …]
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H A D | hamiltonian.F90 | 187 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 …]
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H A D | disentangle.F90 | 118 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 …]
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H A D | wannierise.F90 | 218 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 …]
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H A D | parameters.F90 | 416 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 …]
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H A D | kmesh.F90 | 105 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 …]
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H A D | wannier_lib.F90 | 133 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
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H A D | plot.F90 | 32 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 …]
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/dports/science/wannier90/wannier90-3.1.0/src/postw90/ |
H A D | get_oper.F90 | 192 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 …]
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H A D | geninterp.F90 | 73 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
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H A D | postw90_common.F90 | 238 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 …]
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/dports/science/berkeleygw/BGW-2.0.0/PlotXct/ |
H A D | read_wannier.f90 | 35 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
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | wannier90.F | 80 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 …]
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H A D | qs_wannier90.F | 166 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | wannier90.F | 80 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 …]
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H A D | qs_wannier90.F | 166 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 …]
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/dports/science/wannier90/wannier90-3.1.0/doc/user_guide/ |
H A D | wannier.tex | 49 \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 …]
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/vasp/ |
H A D | inputs.py | 1039 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/src/ |
H A D | wannierization.f90 | 42 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)
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/abinit/ |
H A D | abiobjects.py | 673 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 …]
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/dports/science/py-abipy/abipy-0.9.0/abipy/wannier90/ |
H A D | abiwan.py | 215 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)
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/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_nnkpt4/ |
H A D | benchmark.out.default.inp=wannier.win.args=-pp | 3 The number of rows in nnkpts must be a multiple of num_kpts
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