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Searched refs:cell_angle (Results 1 – 11 of 11) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Dmd_energies.F264 REAL(dp) :: abc(3), cell_angle(3), dt, econs, & local
337 CALL get_cell(cell, abc=abc, alpha=cell_angle(3), beta=cell_angle(2), gamma=cell_angle(1))
383 … pv_xx, used_time, hugoniot, abc, cell_angle, nat, itimes, time, my_pos, &
389 … cell_angle, itimes, dt, time, used_time, averages, econs, pv_scalar, pv_xx, &
600 … abc, cell_angle, itimes, dt, time, used_time, averages, econs, pv_scalar, & argument
609 REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: abc, cell_angle local
692 '[deg]', '= ', cell_angle(3), cell_angle(2), cell_angle(1)
766 '[deg]', '= ', cell_angle(3), cell_angle(2), cell_angle(1)
H A Daverages_types.F215 … pv_scalar, pv_xx, used_time, hugoniot, abc, cell_angle, nat, itimes, & argument
225 REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: abc, cell_angle local
325 averages%aveal = cell_angle(3)
326 averages%avebe = cell_angle(2)
327 averages%avega = cell_angle(1)
360 CALL get_averages(averages%aveal, cell_angle(3), delta_t)
361 CALL get_averages(averages%avebe, cell_angle(2), delta_t)
362 CALL get_averages(averages%avega, cell_angle(1), delta_t)
H A Dcell_opt_utils.F77 REAL(KIND=dp), DIMENSION(3) :: cell_angle, cell_length local
82 CALL get_cell_param(cell, cell_length, cell_angle, cp_units_rad, periodic=periodic)
83 CALL set_cell_param(cell, cell_length, cell_angle, periodic=periodic, &
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Dmd_energies.F264 REAL(dp) :: abc(3), cell_angle(3), dt, econs, & local
337 CALL get_cell(cell, abc=abc, alpha=cell_angle(3), beta=cell_angle(2), gamma=cell_angle(1))
383 … pv_xx, used_time, hugoniot, abc, cell_angle, nat, itimes, time, my_pos, &
389 … cell_angle, itimes, dt, time, used_time, averages, econs, pv_scalar, pv_xx, &
600 … abc, cell_angle, itimes, dt, time, used_time, averages, econs, pv_scalar, & argument
609 REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: abc, cell_angle local
692 '[deg]', '= ', cell_angle(3), cell_angle(2), cell_angle(1)
766 '[deg]', '= ', cell_angle(3), cell_angle(2), cell_angle(1)
H A Daverages_types.F215 … pv_scalar, pv_xx, used_time, hugoniot, abc, cell_angle, nat, itimes, & argument
225 REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: abc, cell_angle local
325 averages%aveal = cell_angle(3)
326 averages%avebe = cell_angle(2)
327 averages%avega = cell_angle(1)
360 CALL get_averages(averages%aveal, cell_angle(3), delta_t)
361 CALL get_averages(averages%avebe, cell_angle(2), delta_t)
362 CALL get_averages(averages%avega, cell_angle(1), delta_t)
H A Dcell_opt_utils.F77 REAL(KIND=dp), DIMENSION(3) :: cell_angle, cell_length local
82 CALL get_cell_param(cell, cell_length, cell_angle, cp_units_rad, periodic=periodic)
83 CALL set_cell_param(cell, cell_length, cell_angle, periodic=periodic, &
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/
H A Dcell_types.F245 SUBROUTINE get_cell_param(cell, cell_length, cell_angle, units_angle, periodic) argument
249 REAL(KIND=dp), DIMENSION(3), INTENT(OUT), OPTIONAL :: cell_angle local
259 IF (PRESENT(cell_angle)) THEN
261 cell_angle(:) = (/alpha, beta, gamma/)
263 IF (units_angle == cp_units_rad) cell_angle = cell_angle/degree
284 SUBROUTINE set_cell_param(cell, cell_length, cell_angle, periodic, do_init_cell) argument
296 CPASSERT(ALL(cell_angle /= 0.0_dp))
298 cos_gamma = COS(cell_angle(3)); IF (ABS(cos_gamma) < eps) cos_gamma = 0.0_dp
300 sin_gamma = SIN(cell_angle(3)); IF (ABS(sin_gamma) < eps) sin_gamma = 0.0_dp
302 cos_beta = COS(cell_angle(2)); IF (ABS(cos_beta) < eps) cos_beta = 0.0_dp
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/
H A Dcell_types.F245 SUBROUTINE get_cell_param(cell, cell_length, cell_angle, units_angle, periodic) argument
249 REAL(KIND=dp), DIMENSION(3), INTENT(OUT), OPTIONAL :: cell_angle local
259 IF (PRESENT(cell_angle)) THEN
261 cell_angle(:) = (/alpha, beta, gamma/)
263 IF (units_angle == cp_units_rad) cell_angle = cell_angle/degree
284 SUBROUTINE set_cell_param(cell, cell_length, cell_angle, periodic, do_init_cell) argument
296 CPASSERT(ALL(cell_angle /= 0.0_dp))
298 cos_gamma = COS(cell_angle(3)); IF (ABS(cos_gamma) < eps) cos_gamma = 0.0_dp
300 sin_gamma = SIN(cell_angle(3)); IF (ABS(sin_gamma) < eps) sin_gamma = 0.0_dp
302 cos_beta = COS(cell_angle(2)); IF (ABS(cos_beta) < eps) cos_beta = 0.0_dp
[all …]
/dports/science/siesta/siesta-4.1.5/Src/
H A Dm_fixed.F9057 logical, save :: cell_angle(3) = .false. ! alpha, beta, gamma variable
206 if ( cell_angle(1) ) then
214 if ( cell_angle(2) ) then
221 if ( cell_angle(3) ) then
590 if ( cell_angle(1) ) &
592 if ( cell_angle(2) ) &
594 if ( cell_angle(3) ) &
750 cell_angle(1) = .true.
763 cell_angle(2) = .true.
776 cell_angle(3) = .true.
/dports/print/lyx/lyx-2.3.4.2/src/frontends/qt4/
H A DGuiTabular.cpp619 string const cell_angle = convert<string>(rotateCellAngleSB->value()); in dialogToParams() local
621 setParam(param_str, Tabular::SET_ROTATE_CELL, cell_angle); in dialogToParams()
623 setParam(param_str, Tabular::UNSET_ROTATE_CELL, cell_angle); in dialogToParams()
/dports/graphics/py-toyplot/toyplot-0.19.0/toyplot/
H A Dhtml.py2042 cell_angle = axes._cell_angle[cell_selection][0]
2059 angle=cell_angle,
2069 angle=cell_angle,
2079 angle=cell_angle,