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/dports/science/berkeleygw/BGW-2.0.0/PlotXct/
H A Dread_wannier.f9039 real(DP), allocatable :: kpt_latt(:,:) local
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
125 if(all(abs(kg%f(1:3, ik) - kpt_latt(1:3, ik2)) < TOL_Small)) then
141 SAFE_DEALLOCATE(kpt_latt)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_wannier90.F178 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: atoms_cart, b_latt, kpt_latt local
240 ALLOCATE (kpt_latt(3, num_kpts))
257 kpt_latt(1, i) = REAL(ix, KIND=dp)/REAL(mp_grid(1), KIND=dp)
258 kpt_latt(2, i) = REAL(iy, KIND=dp)/REAL(mp_grid(2), KIND=dp)
259 kpt_latt(3, i) = REAL(iz, KIND=dp)/REAL(mp_grid(3), KIND=dp)
267 kpoint%xkp(1:3, i) = (angstrom/twopi)*MATMUL(recip_lattice, kpt_latt(:, i))
294 kpt_latt, nntot, nnlist, nncell, iw)
332 WRITE (iunit, "(3F12.6)") kpt_latt(1:3, i)
406 bvec(1:3) = kpt_latt(1:3, nnlist(ik, i)) - kpt_latt(1:3, ik) + nncell(1:3, ik, i)
616 DEALLOCATE (kpt_latt, atoms_cart, atom_symbols, eigval)
H A Dqs_band_structure.F327 REAL(KIND=dp), DIMENSION(3) :: kpt_latt local
382 … kpt_latt(1) = REAL(2*ix - mp_grid(1) - 1, KIND=dp)/(2._dp*REAL(mp_grid(1), KIND=dp))
383 … kpt_latt(2) = REAL(2*iy - mp_grid(2) - 1, KIND=dp)/(2._dp*REAL(mp_grid(2), KIND=dp))
384 … kpt_latt(3) = REAL(2*iz - mp_grid(3) - 1, KIND=dp)/(2._dp*REAL(mp_grid(3), KIND=dp))
385 kpoint%xkp(1:3, i) = MATMUL(TRANSPOSE(h_inv), kpt_latt(:))
H A Dcryssym.F399 REAL(KIND=dp) :: kpt_latt(3) local
407 kpt_latt(1) = REAL(2*ix - nk(1) - 1, KIND=dp)/(2._dp*REAL(nk(1), KIND=dp))
408 kpt_latt(2) = REAL(2*iy - nk(2) - 1, KIND=dp)/(2._dp*REAL(nk(2), KIND=dp))
409 kpt_latt(3) = REAL(2*iz - nk(3) - 1, KIND=dp)/(2._dp*REAL(nk(3), KIND=dp))
410 xkp(1:3, i) = kpt_latt(1:3)
H A Dwannier90.F93 REAL(kind=dp), ALLOCATABLE :: kpt_latt(:, :) !kpoints in lattice vecs variable
167 ALLOCATE (kpt_latt(3, num_kpts))
169 kpt_latt(1:3, 1:num_kpts) = kpt_latt_loc(1:3, 1:num_kpts)
171 kpt_cart(:, nkp) = MATMUL(kpt_latt(:, nkp), recip_lattice(:, :))
197 DEALLOCATE (kpt_latt, kpt_cart, shell_list)
331 nkp, kpt_latt(:, nkp), '|', kpt_cart(:, nkp)/lenconfac, '|'
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_wannier90.F178 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: atoms_cart, b_latt, kpt_latt local
240 ALLOCATE (kpt_latt(3, num_kpts))
257 kpt_latt(1, i) = REAL(ix, KIND=dp)/REAL(mp_grid(1), KIND=dp)
258 kpt_latt(2, i) = REAL(iy, KIND=dp)/REAL(mp_grid(2), KIND=dp)
259 kpt_latt(3, i) = REAL(iz, KIND=dp)/REAL(mp_grid(3), KIND=dp)
267 kpoint%xkp(1:3, i) = (angstrom/twopi)*MATMUL(recip_lattice, kpt_latt(:, i))
294 kpt_latt, nntot, nnlist, nncell, iw)
332 WRITE (iunit, "(3F12.6)") kpt_latt(1:3, i)
406 bvec(1:3) = kpt_latt(1:3, nnlist(ik, i)) - kpt_latt(1:3, ik) + nncell(1:3, ik, i)
616 DEALLOCATE (kpt_latt, atoms_cart, atom_symbols, eigval)
H A Dqs_band_structure.F308 REAL(KIND=dp), DIMENSION(3) :: kpt_latt local
363 … kpt_latt(1) = REAL(2*ix - mp_grid(1) - 1, KIND=dp)/(2._dp*REAL(mp_grid(1), KIND=dp))
364 … kpt_latt(2) = REAL(2*iy - mp_grid(2) - 1, KIND=dp)/(2._dp*REAL(mp_grid(2), KIND=dp))
365 … kpt_latt(3) = REAL(2*iz - mp_grid(3) - 1, KIND=dp)/(2._dp*REAL(mp_grid(3), KIND=dp))
366 kpoint%xkp(1:3, i) = MATMUL(TRANSPOSE(h_inv), kpt_latt(:))
H A Dcryssym.F399 REAL(KIND=dp) :: kpt_latt(3) local
407 kpt_latt(1) = REAL(2*ix - nk(1) - 1, KIND=dp)/(2._dp*REAL(nk(1), KIND=dp))
408 kpt_latt(2) = REAL(2*iy - nk(2) - 1, KIND=dp)/(2._dp*REAL(nk(2), KIND=dp))
409 kpt_latt(3) = REAL(2*iz - nk(3) - 1, KIND=dp)/(2._dp*REAL(nk(3), KIND=dp))
410 xkp(1:3, i) = kpt_latt(1:3)
H A Dwannier90.F93 REAL(kind=dp), ALLOCATABLE :: kpt_latt(:, :) !kpoints in lattice vecs variable
167 ALLOCATE (kpt_latt(3, num_kpts))
169 kpt_latt(1:3, 1:num_kpts) = kpt_latt_loc(1:3, 1:num_kpts)
171 kpt_cart(:, nkp) = MATMUL(kpt_latt(:, nkp), recip_lattice(:, :))
197 DEALLOCATE (kpt_latt, kpt_cart, shell_list)
331 nkp, kpt_latt(:, nkp), '|', kpt_cart(:, nkp)/lenconfac, '|'
/dports/science/wannier90/wannier90-3.1.0/src/
H A Dw90chk2chk.F90134 if (.not. allocated(kpt_latt)) then
135 allocate (kpt_latt(3, num_kpts), stat=ierr)
138 read (chk_unit) ((kpt_latt(i, nkp), i=1, 3), nkp=1, num_kpts)
287 if (.not. allocated(kpt_latt)) then
288 allocate (kpt_latt(3, num_kpts), stat=ierr)
292 read (chk_unit, *, err=115) (kpt_latt(i, nkp), i=1, 3)
465 write (chk_unit) ((kpt_latt(i, nkp), i=1, 3), nkp=1, num_kpts) ! K-points
517 write (chk_unit, '(3G25.17)') (kpt_latt(i, nkp), i=1, 3) ! K-points
H A Dhamiltonian.F90177 eigval, kpt_latt, u_matrix_opt, lwindow, ndimwin, &
299 rdotk = twopi*dot_product(kpt_latt(:, loop_kpt), real(irvec(:, irpt), dp))
320 rdotk = twopi*dot_product(kpt_latt(:, loop_kpt), real(irvec_tmp(:), dp))
632 use w90_parameters, only: m_matrix, wb, bk, num_wann, num_kpts, kpt_latt, &
660 rdotk = twopi*dot_product(kpt_latt(:, nkp), real(irvec(:, loop_rpt), dp))
708 m_matrix, wb, bk, num_kpts, kpt_latt, nntot
759 rdotk = twopi*dot_product(kpt_latt(:, ik), real(irvec(:, irpt), dp))
H A Dwannier_lib.F90136 allocate (kpt_latt(3, num_kpts), stat=ierr)
138 kpt_latt = kpt_latt_loc
313 allocate (kpt_latt(3, num_kpts), stat=ierr)
315 kpt_latt = kpt_latt_loc
H A Dplot.F9033 kpt_latt, fermi_surface_plot, &
63 if (all(abs(kpt_latt(:, nkp)) < eps6)) have_gamma = .true.
934 ngs => wannier_plot_supercell, kpt_latt, num_species, atoms_species_num, &
1146 scalfac = kpt_latt(1, loop_kpt)*real(nxx - 1, dp)/real(ngx, dp) + &
1147 kpt_latt(2, loop_kpt)*real(nyy - 1, dp)/real(ngy, dp) + &
1148 kpt_latt(3, loop_kpt)*real(nzz - 1, dp)/real(ngz, dp)
1645 kpt_latt, u_matrix, u_matrix_opt
1666 write (matunit, '(f15.10,sp,f15.10,sp,f15.10)') kpt_latt(:, nkp)
1678 write (matunit, '(f15.10,sp,f15.10,sp,f15.10)') kpt_latt(:, nkp)
/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/src/
H A Dwannierization.f9034 USE wannierEPW, ONLY : mp_grid, n_wannier, kpt_latt
57 ALLOCATE(kpt_latt(3, num_kpts), STAT = ierr)
64 kpt_latt = xk_cryst(:, 1:num_kpts)
65 CALL mp_bcast(kpt_latt, ionode_id, world_comm)
77 DEALLOCATE(kpt_latt, STAT = ierr)
H A DwannierEPW.f90120 REAL(KIND = DP), ALLOCATABLE :: kpt_latt(:, :) variable
/dports/science/wannier90/wannier90-3.1.0/pwscf/v6.3/
H A Dpw2wannier90.f90534 ALLOCATE( kpt_latt(3,iknum) )
546 kpt_latt(:,1:iknum)=xk(:,1:iknum)
724 min_k=minval(kpt_latt(1,:))
727 IF (kpt_latt(1,ik)==min_k) THEN
729 temp(:,ii)=kpt_latt(:,ik)
3357 ALLOCATE(kpt_latt(3,iknum))
3401 sumk = ABS(kpt_latt(1,ik)**2 + kpt_latt(2,ik)**2 + kpt_latt(3,ik)**2)
3593 DEALLOCATE(kpt_latt)
3717 ALLOCATE(kpt_latt(3,iknum))
3761 sumk = ABS(kpt_latt(1,ik)**2 + kpt_latt(2,ik)**2 + kpt_latt(3,ik)**2)
[all …]
/dports/science/wannier90/wannier90-3.1.0/pwscf/v6.4/
H A Dpw2wannier90.f90535 ALLOCATE( kpt_latt(3,iknum) )
547 kpt_latt(:,1:iknum)=xk(:,1:iknum)
725 min_k=minval(kpt_latt(1,:))
728 IF (kpt_latt(1,ik)==min_k) THEN
730 temp(:,ii)=kpt_latt(:,ik)
3357 ALLOCATE(kpt_latt(3,iknum))
3401 sumk = ABS(kpt_latt(1,ik)**2 + kpt_latt(2,ik)**2 + kpt_latt(3,ik)**2)
3593 DEALLOCATE(kpt_latt)
3717 ALLOCATE(kpt_latt(3,iknum))
3761 sumk = ABS(kpt_latt(1,ik)**2 + kpt_latt(2,ik)**2 + kpt_latt(3,ik)**2)
[all …]
/dports/science/wannier90/wannier90-3.1.0/pwscf/v6.5/
H A Dpw2wannier90.f90535 ALLOCATE( kpt_latt(3,iknum) )
547 kpt_latt(:,1:iknum)=xk(:,1:iknum)
725 min_k=minval(kpt_latt(1,:))
728 IF (kpt_latt(1,ik)==min_k) THEN
730 temp(:,ii)=kpt_latt(:,ik)
3373 ALLOCATE(kpt_latt(3,iknum))
3417 sumk = ABS(kpt_latt(1,ik)**2 + kpt_latt(2,ik)**2 + kpt_latt(3,ik)**2)
3609 DEALLOCATE(kpt_latt)
3733 ALLOCATE(kpt_latt(3,iknum))
3777 sumk = ABS(kpt_latt(1,ik)**2 + kpt_latt(2,ik)**2 + kpt_latt(3,ik)**2)
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/
H A Dpw2wannier90.f90539 ALLOCATE( kpt_latt(3,iknum) )
551 kpt_latt(:,1:iknum)=xk(:,1:iknum)
729 min_k=minval(kpt_latt(1,:))
732 IF (kpt_latt(1,ik)==min_k) THEN
734 temp(:,ii)=kpt_latt(:,ik)
3392 ALLOCATE(kpt_latt(3,iknum))
3436 sumk = ABS(kpt_latt(1,ik)**2 + kpt_latt(2,ik)**2 + kpt_latt(3,ik)**2)
3628 DEALLOCATE(kpt_latt)
3752 ALLOCATE(kpt_latt(3,iknum))
3796 sumk = ABS(kpt_latt(1,ik)**2 + kpt_latt(2,ik)**2 + kpt_latt(3,ik)**2)
[all …]
/dports/science/wannier90/wannier90-3.1.0/pwscf/v3.2.3/
H A Dwannier.f9040 real(DP), allocatable :: kpt_latt(:,:) ! k-points in crystal co-ords. kpt_latt(3,iknum) variable
/dports/science/wannier90/wannier90-3.1.0/pwscf/v4.0/
H A Dwannier.f9040 real(DP), allocatable :: kpt_latt(:,:) ! k-points in crystal co-ords. kpt_latt(3,iknum) variable
/dports/science/wannier90/wannier90-3.1.0/pwscf/v4.1/
H A Dwannier.f9040 real(DP), allocatable :: kpt_latt(:,:) ! k-points in crystal co-ords. kpt_latt(3,iknum) variable
/dports/science/wannier90/wannier90-3.1.0/doc/user_guide/
H A Dwannier.tex39 \verb# kpt_latt,num_bands_tot,num_atoms,atom_symbols,atoms_cart,#\\
56 \verb#real(kind=dp), dimension(3,num_kpts), intent(in) :: kpt_latt#\\
160 \verb# kpt_latt,num_bands,num_wann,nntot,num_atoms,atom_symbols,#\\
178 \verb# intent(in) :: kpt_latt#\\ The positions of the k-points in
260 \mathbf{k} &=&\verb#kpt_latt(1:3,nkp)#\\
261 \mathbf{k+b}&=& \verb#kpt_latt(1:3,nnlist(nkp,nn))# +
/dports/science/wannier90/wannier90-3.1.0/src/postw90/
H A Dpostw90_common.F90415 allocate (kpt_latt(3, num_kpts), stat=ierr)
429 call comms_bcast(kpt_latt(1, 1), 3*num_kpts)
700 use w90_parameters, only: num_kpts, kpt_latt, num_wann, use_ws_distance
771 use w90_parameters, only: timing_level, num_kpts, kpt_latt, num_wann, use_ws_distance
848 use w90_parameters, only: timing_level, num_kpts, kpt_latt, num_wann, use_ws_distance
938 use w90_parameters, only: timing_level, num_kpts, kpt_latt, num_wann, &
1062 use w90_parameters, only: num_kpts, kpt_latt, num_wann, use_ws_distance
1146 use w90_parameters, only: num_kpts, kpt_latt, num_wann, use_ws_distance
1229 use w90_parameters, only: num_kpts, kpt_latt, num_wann, use_ws_distance, &
/dports/science/wannier90/wannier90-3.1.0/pwscf/v6.2.1/
H A Dpw2wannier90.f90508 ALLOCATE( kpt_latt(3,iknum) )
520 kpt_latt(:,1:iknum)=xk(:,1:iknum)
521 CALL cryst_to_cart(iknum,kpt_latt,at,-1)
693 min_k=minval(kpt_latt(1,:))
696 IF (kpt_latt(1,ik)==min_k) THEN
698 temp(:,ii)=kpt_latt(:,ik)
3317 ALLOCATE(kpt_latt(3,iknum))
3357 kpt_latt(:,1:iknum)=xk(:,1:iknum)
3358 CALL cryst_to_cart(iknum,kpt_latt,at,-1)
3361 sumk = ABS(kpt_latt(1,ik)**2 + kpt_latt(2,ik)**2 + kpt_latt(3,ik)**2)
[all …]

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