| /dports/science/wannier90/wannier90-3.1.0/src/postw90/ |
| H A D | geninterp.F90 | 26 use w90_parameters, only: geninterp_alsofirstder, num_wann, recip_lattice, real_lattice, &
258 … frac(j) = recip_lattice(1, j)*kpt(1) + recip_lattice(2, j)*kpt(2) + recip_lattice(3, j)*kpt(3)
282 … frac(j) = recip_lattice(1, j)*kpt(1) + recip_lattice(2, j)*kpt(2) + recip_lattice(3, j)*kpt(3)
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| H A D | postw90_common.F90 | 249 call comms_bcast(recip_lattice(1, 1), 9)
645 use w90_parameters, only: recip_lattice
659 Delta_k_i(i) = sqrt(dot_product(recip_lattice(i, :), recip_lattice(i, :))) &
668 use w90_parameters, only: recip_lattice
677 Delta_k_i(i) = sqrt(dot_product(recip_lattice(i, :), recip_lattice(i, :))) &
939 use_ws_distance, wannier_centres, recip_lattice
978 …call utility_cart_to_frac(local_wannier_centres(:, ir), wannier_centres_frac(:, ir), recip_lattice)
1230 wannier_centres, recip_lattice
1269 …call utility_cart_to_frac(local_wannier_centres(:, ir), wannier_centres_frac(:, ir), recip_lattice)
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| H A D | kslice.F90 | 54 kslice_fermi_lines_colour, recip_lattice, &
135 bvec(1, :) = matmul(kslice_b1(:), recip_lattice(:, :))
136 bvec(2, :) = matmul(kslice_b2(:), recip_lattice(:, :))
210 kcorner_cart(:) = matmul(kslice_corner(:), recip_lattice(:, :))
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| /dports/science/berkeleygw/BGW-2.0.0/examples/DFT/silicon/ESPRESSO/07-wannier/reference/ |
| H A D | silicon.nnkp | 11 begin recip_lattice
15 end recip_lattice
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| /dports/science/octopus/octopus-10.5/testsuite/periodic_systems/ |
| H A D | 15-bandstructure.04-wannier90.nnkp | 11 begin recip_lattice
15 end recip_lattice
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| /dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_nnkpt2/ |
| H A D | benchmark.out.default.inp=wannier.win.args=-pp | 11 begin recip_lattice
15 end recip_lattice
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| /dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_nnkpt1/ |
| H A D | benchmark.out.default.inp=wannier.win.args=-pp | 11 begin recip_lattice
15 end recip_lattice
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| /dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_nnkpt3/ |
| H A D | benchmark.out.default.inp=wannier.win.args=-pp | 11 begin recip_lattice
15 end recip_lattice
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/PP/examples/W90_open_grid_example/reference/ |
| H A D | diamond.sa.nnkp | 11 begin recip_lattice
15 end recip_lattice
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/PP/examples/WAN90_example/reference/ |
| H A D | diamond.sa.nnkp | 11 begin recip_lattice
15 end recip_lattice
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| /dports/science/siesta/siesta-4.1.5/Tests/wannier/ |
| H A D | wannier.nnkp | 11 begin recip_lattice
15 end recip_lattice
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| /dports/science/berkeleygw/BGW-2.0.0/PlotXct/ |
| H A D | read_wannier.f90 | 38 real(DP) :: real_lattice(3,3), recip_lattice(3,3) local
75 read(chk_unit) ((recip_lattice(ii,jj),ii=1,3),jj=1,3) ! Reciprocal lattice (a.u.)
78 write(0,'(a,9f11.6)') 'read lattice vectors ', recip_lattice(:,:)
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| /dports/science/wannier90/wannier90-3.1.0/src/ |
| H A D | ws_distance.F90 | 77 recip_lattice, iprint
152 use w90_parameters, only: real_lattice, recip_lattice, mp_grid
173 call utility_cart_to_frac(R_bz, R_in_f, recip_lattice)
226 call utility_cart_to_frac(R_bz, R_in_f, recip_lattice)
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| H A D | plot.F90 | 797 recip_lattice, nfermi, fermi_energy_list
899 write (bxsf_unit, *) (recip_lattice(1, i), i=1, 3)
900 write (bxsf_unit, *) (recip_lattice(2, i), i=1, 3)
901 write (bxsf_unit, *) (recip_lattice(3, i), i=1, 3)
1264 use w90_parameters, only: recip_lattice, iprint, &
1325 modb(i) = sqrt(recip_lattice(i, 1)*recip_lattice(i, 1) &
1326 + recip_lattice(i, 2)*recip_lattice(i, 2) &
1327 + recip_lattice(i, 3)*recip_lattice(i, 3))
1351 rstart(i) = (wannier_centres(1, wann_index)*recip_lattice(i, 1) &
1355 rend(i) = (wannier_centres(1, wann_index)*recip_lattice(i, 1) &
[all …]
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| H A D | w90chk2chk.F90 | 128 read (chk_unit) ((recip_lattice(i, j), i=1, 3), j=1, 3) ! Reciprocal lattice
281 read (chk_unit, *) ((recip_lattice(i, j), i=1, 3), j=1, 3) ! Reciprocal lattice
462 write (chk_unit) ((recip_lattice(i, j), i=1, 3), j=1, 3) ! Reciprocal lattice
513 write (chk_unit, '(9G25.17)') ((recip_lattice(i, j), i=1, 3), j=1, 3) ! Reciprocal lattice
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| H A D | kmesh.F90 | 109 vkpp = kpt_cart(:, nkp) + matmul(lmn(:, loop), recip_lattice)
294 vkpp2 = matmul(lmn(:, loop), recip_lattice)
326 vkpp2 = matmul(lmn(:, loop), recip_lattice)
665 write (nnkpout, '(3f12.7)') (recip_lattice(1, i), i=1, 3)
666 write (nnkpout, '(3f12.7)') (recip_lattice(2, i), i=1, 3)
667 write (nnkpout, '(3f12.7)') (recip_lattice(3, i), i=1, 3)
835 pos = matmul(lmn(:, counter), recip_lattice)
880 vkpp2 = matmul(lmn(:, loop), recip_lattice)
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| H A D | hamiltonian.F90 | 364 use w90_parameters, only: num_wann, real_lattice, recip_lattice, wannier_centres, &
400 call utility_cart_to_frac(c_pos_cart, translation_centre_frac, recip_lattice)
407 call utility_cart_to_frac(wannier_centres(:, iw), r_frac(:, iw), recip_lattice)
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| H A D | wannier_lib.F90 | 135 recip_lattice = recip_lattice_loc
312 recip_lattice = recip_lattice_loc
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| H A D | parameters.F90 | 417 real(kind=dp), public, save :: recip_lattice(3, 3) variable
2087 kpt_cart(:, nkp) = matmul(kpt_latt(:, nkp), recip_lattice(:, :))
2151 call internal_set_kmesh(kmesh_spacing, recip_lattice, kmesh)
2652 write (stdout, 101) 'b_1', (recip_lattice(1, I)/lenconfac, i=1, 3)
2653 write (stdout, 101) 'b_2', (recip_lattice(2, I)/lenconfac, i=1, 3)
2654 write (stdout, 101) 'b_3', (recip_lattice(3, I)/lenconfac, i=1, 3)
3004 write (stdout, 101) 'b_1', (recip_lattice(1, I)/lenconfac, i=1, 3)
3005 write (stdout, 101) 'b_2', (recip_lattice(2, I)/lenconfac, i=1, 3)
3006 write (stdout, 101) 'b_3', (recip_lattice(3, I)/lenconfac, i=1, 3)
3874 if (abs(tmp_latt(i, j) - recip_lattice(i, j)) .gt. eps6) &
[all …]
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | wannier90.F | 82 REAL(kind=dp) :: recip_lattice(3, 3) variable
166 recip_lattice = recip_lattice_loc
171 kpt_cart(:, nkp) = MATMUL(kpt_latt(:, nkp), recip_lattice(:, :))
313 WRITE (stdout, '(20x,a3,2x,3F11.6)') 'b_1', (recip_lattice(1, I)/lenconfac, i=1, 3)
314 WRITE (stdout, '(20x,a3,2x,3F11.6)') 'b_2', (recip_lattice(2, I)/lenconfac, i=1, 3)
315 WRITE (stdout, '(20x,a3,2x,3F11.6)') 'b_3', (recip_lattice(3, I)/lenconfac, i=1, 3)
372 vkpp = kpt_cart(:, nkp) + MATMUL(lmn(:, loop), recip_lattice)
482 vkpp2 = MATMUL(lmn(:, loop), recip_lattice)
672 pos = MATMUL(lmn(:, counter), recip_lattice)
924 vkpp2 = MATMUL(lmn(:, loop), recip_lattice)
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| H A D | qs_wannier90.F | 180 REAL(KIND=dp), DIMENSION(3, 3) :: real_lattice, recip_lattice local
236 CALL get_cell(cell, h=real_lattice, h_inv=recip_lattice)
238 recip_lattice(1:3, 1:3) = (twopi/angstrom)*TRANSPOSE(recip_lattice(1:3, 1:3))
267 kpoint%xkp(1:3, i) = (angstrom/twopi)*MATMUL(recip_lattice, kpt_latt(:, i))
293 CALL wannier_setup(mp_grid, num_kpts, real_lattice, recip_lattice, &
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | wannier90.F | 82 REAL(kind=dp) :: recip_lattice(3, 3) variable
166 recip_lattice = recip_lattice_loc
171 kpt_cart(:, nkp) = MATMUL(kpt_latt(:, nkp), recip_lattice(:, :))
313 WRITE (stdout, '(20x,a3,2x,3F11.6)') 'b_1', (recip_lattice(1, I)/lenconfac, i=1, 3)
314 WRITE (stdout, '(20x,a3,2x,3F11.6)') 'b_2', (recip_lattice(2, I)/lenconfac, i=1, 3)
315 WRITE (stdout, '(20x,a3,2x,3F11.6)') 'b_3', (recip_lattice(3, I)/lenconfac, i=1, 3)
372 vkpp = kpt_cart(:, nkp) + MATMUL(lmn(:, loop), recip_lattice)
482 vkpp2 = MATMUL(lmn(:, loop), recip_lattice)
672 pos = MATMUL(lmn(:, counter), recip_lattice)
924 vkpp2 = MATMUL(lmn(:, loop), recip_lattice)
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| H A D | qs_wannier90.F | 180 REAL(KIND=dp), DIMENSION(3, 3) :: real_lattice, recip_lattice local
236 CALL get_cell(cell, h=real_lattice, h_inv=recip_lattice)
238 recip_lattice(1:3, 1:3) = (twopi/angstrom)*TRANSPOSE(recip_lattice(1:3, 1:3))
267 kpoint%xkp(1:3, i) = (angstrom/twopi)*MATMUL(recip_lattice, kpt_latt(:, i))
293 CALL wannier_setup(mp_grid, num_kpts, real_lattice, recip_lattice, &
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| /dports/science/wannier90/wannier90-3.1.0/doc/user_guide/ |
| H A D | sample_input_files.tex | 66 begin recip_lattice
70 end recip_lattice
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| H A D | wannier.tex | 38 {\noindent \bf \verb#wannier_setup(seed_name,mp_grid,num_kpts,real_lattice,recip_lattice,#\\
53 \item \verb#real(kind=dp), dimension(3,3), intent(in) :: recip_lattice#\\
159 {\noindent \bf \verb#wannier_run(seed_name,mp_grid,num_kpts,real_lattice,recip_lattice,#\\
175 \item \verb#real(kind=dp), dimension(3,3), intent(in) :: recip_lattice#\\
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