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Searched refs:nkp_grid (Results 1 – 20 of 20) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dkpoint_coulomb_2c.F143 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 …]
H A Dkpoint_types.F138 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 …]
H A Dmp2_integrals.F1354 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 …]
H A Dqs_band_structure.F370 kpoint%nkp_grid(1:3) = mp_grid(1:3)
H A Dqs_wannier90.F246 kpoint%nkp_grid(1:3) = mp_grid(1:3)
H A Drpa_kpoints.F632 cell_grid_P(i_dim) = MAX(MIN((kpoints%nkp_grid(i_dim)/2)*2 - 1, 1), 3)
H A Drpa_util.F203 cell_grid_dm(i_dim) = (kpoints%nkp_grid(i_dim)/2)*2 - 1
H A Drpa_im_time.F1045 cell_grid_dm(i_dim) = (kpoints%nkp_grid(i_dim)/2)*2 - 1
H A Dkpoint_methods.F170 CALL kpoint_gen(crys_sym, kpoint%nkp_grid, symm=kpoint%symmetry, shift=kpoint%kp_shift, &
H A Dmp2_ri_2c.F401 CPASSERT(MODULO(kpoints%nkp_grid(i_dim), 2) == 0)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dkpoint_coulomb_2c.F143 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 …]
H A Dkpoint_types.F138 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 …]
H A Dmp2_integrals.F1493 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 …]
H A Dqs_band_structure.F351 kpoint%nkp_grid(1:3) = mp_grid(1:3)
H A Dqs_wannier90.F246 kpoint%nkp_grid(1:3) = mp_grid(1:3)
H A Drpa_kpoints.F632 cell_grid_P(i_dim) = MAX(MIN((kpoints%nkp_grid(i_dim)/2)*2 - 1, 1), 3)
H A Dkpoint_methods.F170 CALL kpoint_gen(crys_sym, kpoint%nkp_grid, symm=kpoint%symmetry, shift=kpoint%kp_shift, &
H A Dmp2_ri_2c.F403 CPASSERT(MODULO(kpoints%nkp_grid(i_dim), 2) == 0)
H A Drpa_util.F311 cell_grid_dm(i_dim) = (kpoints%nkp_grid(i_dim)/2)*2 - 1
H A Drpa_im_time.F3738 cell_grid_dm(i_dim) = (kpoints%nkp_grid(i_dim)/2)*2 - 1