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/dports/science/wannier90/wannier90-3.1.0/src/
H A Dwannier_lib.F90134 real_lattice = real_lattice_loc
152 …cell_volume = real_lattice(1, 1)*(real_lattice(2, 2)*real_lattice(3, 3) - real_lattice(3, 2)*real_…
153 …real_lattice(1, 2)*(real_lattice(2, 3)*real_lattice(3, 1) - real_lattice(3, 3)*real_lattice(2, 1))…
154 … real_lattice(1, 3)*(real_lattice(2, 1)*real_lattice(3, 2) - real_lattice(3, 1)*real_lattice(2, 2))
311 real_lattice = real_lattice_loc
H A Dplot.F901322 moda(i) = sqrt(real_lattice(i, 1)*real_lattice(i, 1) &
1323 + real_lattice(i, 2)*real_lattice(i, 2) &
1324 + real_lattice(i, 3)*real_lattice(i, 3))
1497 real_lattice(1, 2)/(real(ngy, dp)*bohr), real_lattice(1, 3)/(real(ngz, dp)*bohr)
1499 real_lattice(2, 2)/(real(ngy, dp)*bohr), real_lattice(2, 3)/(real(ngz, dp)*bohr)
1599 write (file_unit, '(3f12.7)') real_lattice(1, 1), real_lattice(1, 2), real_lattice(1, 3)
1600 write (file_unit, '(3f12.7)') real_lattice(2, 1), real_lattice(2, 2), real_lattice(2, 3)
1601 write (file_unit, '(3f12.7)') real_lattice(3, 1), real_lattice(3, 2), real_lattice(3, 3)
1603 write (file_unit, '(3f12.7)') real_lattice(1, 1), real_lattice(1, 2), real_lattice(1, 3)
1604 write (file_unit, '(3f12.7)') real_lattice(2, 1), real_lattice(2, 2), real_lattice(2, 3)
[all …]
H A Dtransport.F901526 …det_rl = real_lattice(1, 1)*(real_lattice(2, 2)*real_lattice(3, 3) - real_lattice(2, 3)*real_latti…
1527 …- real_lattice(2, 2)*(real_lattice(2, 1)*real_lattice(3, 3) - real_lattice(2, 3)*real_lattice(3, 1…
1528 …+ real_lattice(3, 3)*(real_lattice(2, 1)*real_lattice(3, 2) - real_lattice(2, 2)*real_lattice(3, 1…
1530 inv_t_rl(1, 1) = (real_lattice(2, 2)*real_lattice(3, 3) - real_lattice(3, 2)*real_lattice(2, 3))
1531 inv_t_rl(1, 2) = (real_lattice(2, 1)*real_lattice(3, 3) - real_lattice(3, 1)*real_lattice(2, 3))
1532 inv_t_rl(1, 3) = (real_lattice(2, 1)*real_lattice(3, 2) - real_lattice(3, 1)*real_lattice(2, 2))
1534 inv_t_rl(2, 1) = (real_lattice(1, 2)*real_lattice(3, 3) - real_lattice(3, 2)*real_lattice(1, 3))
1535 inv_t_rl(2, 2) = (real_lattice(1, 1)*real_lattice(3, 3) - real_lattice(3, 1)*real_lattice(1, 3))
1536 inv_t_rl(2, 3) = (real_lattice(1, 1)*real_lattice(3, 2) - real_lattice(3, 1)*real_lattice(1, 2))
1538 inv_t_rl(3, 1) = (real_lattice(1, 2)*real_lattice(2, 3) - real_lattice(2, 2)*real_lattice(1, 3))
[all …]
H A Dws_distance.F9076 use w90_parameters, only: num_wann, wannier_centres, real_lattice, &
122 call utility_frac_to_cart(REAL(irvec(:, ir), kind=dp), irvec_cart, real_lattice)
138 CALL utility_frac_to_cart(tmp_frac, tmp, real_lattice)
152 use w90_parameters, only: real_lattice, recip_lattice, mp_grid
187 call utility_frac_to_cart(R_f, R, real_lattice)
234 call utility_frac_to_cart(R_f, R, real_lattice)
H A Dhamiltonian.F90364 use w90_parameters, only: num_wann, real_lattice, recip_lattice, wannier_centres, &
413 call utility_frac_to_cart(r_frac(:, iw), r_home(:, iw), real_lattice)
707 use w90_parameters, only: real_lattice, num_wann, timing_level, &
732 write (file_unit, *) real_lattice(1, :) !a_1
733 write (file_unit, *) real_lattice(2, :) !a_2
734 write (file_unit, *) real_lattice(3, :) !a_3
H A Dw90chk2chk.F90126 read (chk_unit) ((real_lattice(i, j), i=1, 3), j=1, 3) ! Real lattice
279 read (chk_unit, *) ((real_lattice(i, j), i=1, 3), j=1, 3) ! Real lattice
461 write (chk_unit) ((real_lattice(i, j), i=1, 3), j=1, 3) ! Real lattice
512 write (chk_unit, '(9G25.17)') ((real_lattice(i, j), i=1, 3), j=1, 3) ! Real lattice
H A Dwannierise.F9095 lenconfac, proj_site, real_lattice, write_r2mn, guiding_centres, &
311 call utility_frac_to_cart(proj_site(:, n), rguide(:, n), real_lattice)
1027 rvec_cart = matmul(real_lattice(:, :), real(irvec(:, irpt), dp))
2299 lenconfac, real_lattice, recip_lattice, iprint, &
2314 call utility_translate_home(wc(:, iw), real_lattice, recip_lattice)
2362 lenconfac, real_lattice, recip_lattice, iprint, &
2383 call utility_translate_home(wc(:, iw), real_lattice, recip_lattice)
2716 proj_site, real_lattice, write_r2mn, guiding_centres, &
2833 call utility_frac_to_cart(proj_site(:, n), rguide(:, n), real_lattice)
H A Dparameters.F90339 real(kind=dp), public, save :: real_lattice(3, 3) variable
2062 real_lattice = transpose(real_lattice_tmp)
2067 call utility_recip_lattice(real_lattice, recip_lattice, cell_volume)
2635 write (stdout, 101) 'a_1', (real_lattice(1, I)*lenconfac, i=1, 3)
2636 write (stdout, 101) 'a_2', (real_lattice(2, I)*lenconfac, i=1, 3)
2637 write (stdout, 101) 'a_3', (real_lattice(3, I)*lenconfac, i=1, 3)
2987 write (stdout, 101) 'a_1', (real_lattice(1, I)*lenconfac, i=1, 3)
2988 write (stdout, 101) 'a_2', (real_lattice(2, I)*lenconfac, i=1, 3)
2989 write (stdout, 101) 'a_3', (real_lattice(3, I)*lenconfac, i=1, 3)
3867 if (abs(tmp_latt(i, j) - real_lattice(i, j)) .gt. eps6) &
[all …]
H A Dkmesh.F90658 write (nnkpout, '(3(f12.7))') (real_lattice(1, i), i=1, 3)
659 write (nnkpout, '(3(f12.7))') (real_lattice(2, i), i=1, 3)
660 write (nnkpout, '(3(f12.7))') (real_lattice(3, i), i=1, 3)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dwannier90.F81 REAL(kind=dp) :: real_lattice(3, 3) variable
165 real_lattice = real_lattice_loc
177 …cell_volume = real_lattice(1, 1)*(real_lattice(2, 2)*real_lattice(3, 3) - real_lattice(3, 2)*real_…
178 …real_lattice(1, 2)*(real_lattice(2, 3)*real_lattice(3, 1) - real_lattice(3, 3)*real_lattice(2, 1))…
179 … real_lattice(1, 3)*(real_lattice(2, 1)*real_lattice(3, 2) - real_lattice(3, 1)*real_lattice(2, 2))
304 WRITE (stdout, '(20x,a3,2x,3F11.6)') 'a_1', (real_lattice(1, I)*lenconfac, i=1, 3)
305 WRITE (stdout, '(20x,a3,2x,3F11.6)') 'a_2', (real_lattice(2, I)*lenconfac, i=1, 3)
306 WRITE (stdout, '(20x,a3,2x,3F11.6)') 'a_3', (real_lattice(3, I)*lenconfac, i=1, 3)
H A Dqs_wannier90.F180 REAL(KIND=dp), DIMENSION(3, 3) :: real_lattice, recip_lattice local
236 CALL get_cell(cell, h=real_lattice, h_inv=recip_lattice)
237 real_lattice(1:3, 1:3) = angstrom*real_lattice(1:3, 1:3)
293 CALL wannier_setup(mp_grid, num_kpts, real_lattice, recip_lattice, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dwannier90.F81 REAL(kind=dp) :: real_lattice(3, 3) variable
165 real_lattice = real_lattice_loc
177 …cell_volume = real_lattice(1, 1)*(real_lattice(2, 2)*real_lattice(3, 3) - real_lattice(3, 2)*real_…
178 …real_lattice(1, 2)*(real_lattice(2, 3)*real_lattice(3, 1) - real_lattice(3, 3)*real_lattice(2, 1))…
179 … real_lattice(1, 3)*(real_lattice(2, 1)*real_lattice(3, 2) - real_lattice(3, 1)*real_lattice(2, 2))
304 WRITE (stdout, '(20x,a3,2x,3F11.6)') 'a_1', (real_lattice(1, I)*lenconfac, i=1, 3)
305 WRITE (stdout, '(20x,a3,2x,3F11.6)') 'a_2', (real_lattice(2, I)*lenconfac, i=1, 3)
306 WRITE (stdout, '(20x,a3,2x,3F11.6)') 'a_3', (real_lattice(3, I)*lenconfac, i=1, 3)
H A Dqs_wannier90.F180 REAL(KIND=dp), DIMENSION(3, 3) :: real_lattice, recip_lattice local
236 CALL get_cell(cell, h=real_lattice, h_inv=recip_lattice)
237 real_lattice(1:3, 1:3) = angstrom*real_lattice(1:3, 1:3)
293 CALL wannier_setup(mp_grid, num_kpts, real_lattice, recip_lattice, &
/dports/science/berkeleygw/BGW-2.0.0/PlotXct/
H A Dread_wannier.f9038 real(DP) :: real_lattice(3,3), recip_lattice(3,3) local
66 read(chk_unit) ((real_lattice(ii,jj),ii=1,3),jj=1,3) ! Real lattice (a.u.)
67 if(any(abs(real_lattice(:,:) - crys%avec(:,:) * crys%alat) > TOL_Small)) then
69 write(0,'(a,9f11.6)') 'read lattice vectors ', real_lattice(:,:)
76 if(any(abs(real_lattice(:,:) - crys%bvec(:,:) * crys%alat) > TOL_Small)) then
/dports/science/berkeleygw/BGW-2.0.0/examples/DFT/silicon/ESPRESSO/07-wannier/reference/
H A Dsilicon.nnkp5 begin real_lattice
9 end real_lattice
/dports/science/octopus/octopus-10.5/testsuite/periodic_systems/
H A D15-bandstructure.04-wannier90.nnkp5 begin real_lattice
9 end real_lattice
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_nnkpt2/
H A Dbenchmark.out.default.inp=wannier.win.args=-pp5 begin real_lattice
9 end real_lattice
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_nnkpt1/
H A Dbenchmark.out.default.inp=wannier.win.args=-pp5 begin real_lattice
9 end real_lattice
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testw90_nnkpt3/
H A Dbenchmark.out.default.inp=wannier.win.args=-pp5 begin real_lattice
9 end real_lattice
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/examples/W90_open_grid_example/reference/
H A Ddiamond.sa.nnkp5 begin real_lattice
9 end real_lattice
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/examples/WAN90_example/reference/
H A Ddiamond.sa.nnkp5 begin real_lattice
9 end real_lattice
/dports/science/siesta/siesta-4.1.5/Tests/wannier/
H A Dwannier.nnkp5 begin real_lattice
9 end real_lattice
/dports/science/wannier90/wannier90-3.1.0/src/postw90/
H A Dgeninterp.F9026 use w90_parameters, only: geninterp_alsofirstder, num_wann, recip_lattice, real_lattice, &
188 kpoints(j, i) = real_lattice(j, 1)*kpt(1) + real_lattice(j, 2)*kpt(2) + &
189 real_lattice(j, 3)*kpt(3)
/dports/science/wannier90/wannier90-3.1.0/doc/user_guide/
H A Dsample_input_files.tex60 begin real_lattice
64 end real_lattice
H A Dwannier.tex38 {\noindent \bf \verb#wannier_setup(seed_name,mp_grid,num_kpts,real_lattice,recip_lattice,#\\
51 \item \verb#real(kind=dp), dimension(3,3), intent(in) :: real_lattice#\\
148 For the avoidance of doubt, \verb#real_lattice(1,2)# is the
159 {\noindent \bf \verb#wannier_run(seed_name,mp_grid,num_kpts,real_lattice,recip_lattice,#\\
173 \verb# intent(in) :: real_lattice#\\ The lattice vectors in
247 For the avoidance of doubt, \verb#real_lattice(1,2)# is the

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