/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | kpoint_coulomb_2c.F | 143 CALL get_kpoint_info(kpoints, nkp_grid=nkp_grid, nkp=nkp) 156 x_min = -factor*nkp_grid(1)/2 168 y_min = -factor*nkp_grid(2)/2 180 z_min = -factor*nkp_grid(3)/2 196 DO i_x_outer = x_min, x_max + nkp_grid(1), 2*nkp_grid(1) 197 DO j_y_outer = y_min, y_max + nkp_grid(2), 2*nkp_grid(2) 198 DO k_z_outer = z_min, z_max + nkp_grid(3), 2*nkp_grid(3) 598 CALL get_kpoint_info(kpoints, nkp_grid=nkp_grid) 601 CPASSERT(nkp_grid(1) == 1) 604 CPASSERT(nkp_grid(2) == 1) [all …]
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H A D | kpoint_types.F | 138 INTEGER, DIMENSION(3) :: nkp_grid component 192 kpoint%nkp_grid = 0 317 SUBROUTINE get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, & argument 323 INTEGER, DIMENSION(3), OPTIONAL :: nkp_grid local 355 IF (PRESENT(nkp_grid)) nkp_grid = kpoint%nkp_grid 429 INTEGER, DIMENSION(3), OPTIONAL :: nkp_grid local 461 IF (PRESENT(nkp_grid)) kpoint%nkp_grid = nkp_grid 541 READ (tmpstringlist(i), *) kpoint%nkp_grid(i - 1) 546 READ (tmpstringlist(i), *) kpoint%nkp_grid(i - 1) 640 WRITE (punit, '(A,T66,3I5)') ' BRILLOUIN| K-Point grid', kpoint%nkp_grid [all …]
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H A D | mp2_integrals.F | 1354 kpoints%nkp_grid(1:3) = nkp_grid(1:3) 1360 CPASSERT(MODULO(kpoints%nkp_grid(i_dim), 2) == 0) 1365 nkp = nkp_grid(1)*nkp_grid(2)*nkp_grid(3)/2 1367 nkp = MAX(nkp_grid(1)*nkp_grid(2)/2, nkp_grid(1)*nkp_grid(3)/2, nkp_grid(2)*nkp_grid(3)/2) 1369 nkp = MAX(nkp_grid(1)/2, nkp_grid(2)/2, nkp_grid(3)/2) 1381 DO ix = 1, nkp_grid(1) 1382 DO iy = 1, nkp_grid(2) 1383 DO iz = 1, nkp_grid(3) 1388 … kpoints%xkp(1, i) = REAL(2*ix - nkp_grid(1) - 1, KIND=dp)/(2._dp*REAL(nkp_grid(1), KIND=dp)) 1389 … kpoints%xkp(2, i) = REAL(2*iy - nkp_grid(2) - 1, KIND=dp)/(2._dp*REAL(nkp_grid(2), KIND=dp)) [all …]
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H A D | qs_band_structure.F | 370 kpoint%nkp_grid(1:3) = mp_grid(1:3)
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H A D | qs_wannier90.F | 246 kpoint%nkp_grid(1:3) = mp_grid(1:3)
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H A D | rpa_kpoints.F | 632 cell_grid_P(i_dim) = MAX(MIN((kpoints%nkp_grid(i_dim)/2)*2 - 1, 1), 3)
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H A D | rpa_util.F | 203 cell_grid_dm(i_dim) = (kpoints%nkp_grid(i_dim)/2)*2 - 1
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H A D | rpa_im_time.F | 1045 cell_grid_dm(i_dim) = (kpoints%nkp_grid(i_dim)/2)*2 - 1
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H A D | kpoint_methods.F | 170 CALL kpoint_gen(crys_sym, kpoint%nkp_grid, symm=kpoint%symmetry, shift=kpoint%kp_shift, &
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H A D | mp2_ri_2c.F | 401 CPASSERT(MODULO(kpoints%nkp_grid(i_dim), 2) == 0)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | kpoint_coulomb_2c.F | 143 CALL get_kpoint_info(kpoints, nkp_grid=nkp_grid, nkp=nkp) 156 x_min = -factor*nkp_grid(1)/2 168 y_min = -factor*nkp_grid(2)/2 180 z_min = -factor*nkp_grid(3)/2 196 DO i_x_outer = x_min, x_max + nkp_grid(1), 2*nkp_grid(1) 197 DO j_y_outer = y_min, y_max + nkp_grid(2), 2*nkp_grid(2) 198 DO k_z_outer = z_min, z_max + nkp_grid(3), 2*nkp_grid(3) 598 CALL get_kpoint_info(kpoints, nkp_grid=nkp_grid) 601 CPASSERT(nkp_grid(1) == 1) 604 CPASSERT(nkp_grid(2) == 1) [all …]
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H A D | kpoint_types.F | 138 INTEGER, DIMENSION(3) :: nkp_grid component 192 kpoint%nkp_grid = 0 317 SUBROUTINE get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, & argument 323 INTEGER, DIMENSION(3), OPTIONAL :: nkp_grid local 355 IF (PRESENT(nkp_grid)) nkp_grid = kpoint%nkp_grid 429 INTEGER, DIMENSION(3), OPTIONAL :: nkp_grid local 461 IF (PRESENT(nkp_grid)) kpoint%nkp_grid = nkp_grid 541 READ (tmpstringlist(i), *) kpoint%nkp_grid(i - 1) 546 READ (tmpstringlist(i), *) kpoint%nkp_grid(i - 1) 640 WRITE (punit, '(A,T66,3I5)') ' BRILLOUIN| K-Point grid', kpoint%nkp_grid [all …]
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H A D | mp2_integrals.F | 1493 kpoints%nkp_grid(1:3) = nkp_grid(1:3) 1499 CPASSERT(MODULO(kpoints%nkp_grid(i_dim), 2) == 0) 1504 nkp = nkp_grid(1)*nkp_grid(2)*nkp_grid(3)/2 1506 nkp = MAX(nkp_grid(1)*nkp_grid(2)/2, nkp_grid(1)*nkp_grid(3)/2, nkp_grid(2)*nkp_grid(3)/2) 1508 nkp = MAX(nkp_grid(1)/2, nkp_grid(2)/2, nkp_grid(3)/2) 1520 DO ix = 1, nkp_grid(1) 1521 DO iy = 1, nkp_grid(2) 1522 DO iz = 1, nkp_grid(3) 1527 … kpoints%xkp(1, i) = REAL(2*ix - nkp_grid(1) - 1, KIND=dp)/(2._dp*REAL(nkp_grid(1), KIND=dp)) 1528 … kpoints%xkp(2, i) = REAL(2*iy - nkp_grid(2) - 1, KIND=dp)/(2._dp*REAL(nkp_grid(2), KIND=dp)) [all …]
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H A D | qs_band_structure.F | 351 kpoint%nkp_grid(1:3) = mp_grid(1:3)
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H A D | qs_wannier90.F | 246 kpoint%nkp_grid(1:3) = mp_grid(1:3)
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H A D | rpa_kpoints.F | 632 cell_grid_P(i_dim) = MAX(MIN((kpoints%nkp_grid(i_dim)/2)*2 - 1, 1), 3)
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H A D | kpoint_methods.F | 170 CALL kpoint_gen(crys_sym, kpoint%nkp_grid, symm=kpoint%symmetry, shift=kpoint%kp_shift, &
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H A D | mp2_ri_2c.F | 403 CPASSERT(MODULO(kpoints%nkp_grid(i_dim), 2) == 0)
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H A D | rpa_util.F | 311 cell_grid_dm(i_dim) = (kpoints%nkp_grid(i_dim)/2)*2 - 1
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H A D | rpa_im_time.F | 3738 cell_grid_dm(i_dim) = (kpoints%nkp_grid(i_dim)/2)*2 - 1
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