calypso.plugins.landscape_spn_deploy_v1.GHiSD module

class calypso.plugins.landscape_spn_deploy_v1.GHiSD.EV_plot(E0, V0)

Bases: object

plot(e_list, v_list)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.F_function(x, S, lat, soft, cmd, atoms)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.F_ljlmp(x, S, lat, cmd, atoms)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.F_lmp(x, S, lat, cmd, atoms)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.F_multi(x, S, soft, lat, cmd, atoms)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.F_num(x)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.F_vasp(x, S, lat, cmd, atoms)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.HiSD(x, S, V0, k, dl, dx0, dv_0, eps_s0, eps_f0, interval, maxstep, save, dl_min, max_m, soft, lat, cmd, maxcore, core, m_step_dx, m_step_dv, atoms, speed, dis_x)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.My_orth(V)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.My_orth2(V_zero, V_k)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.My_orth3(V_zero, V_k)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.My_orth4(V_orth, Vk)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.V0_2_V1(V0)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.V1_2_V0(V0, V1)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.angle(x, y)

Return the angle between vectors a and b in degrees.

calypso.plugins.landscape_spn_deploy_v1.GHiSD.cal_eps(vector, soft, lat, S, eps_force0, eps_stress0=None)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.cell_to_cellpar(cell, radians=False)

Returns the cell parameters [a, b, c, alpha, beta, gamma].

Angles are in degrees unless radian=True is used.

calypso.plugins.landscape_spn_deploy_v1.GHiSD.cellpar_to_cell(cellpar, ab_normal=(0, 0, 1), a_direction=None)

Return a 3x3 cell matrix from cellpar=[a,b,c,alpha,beta,gamma].

Angles must be in degrees.

The returned cell is orientated such that a and b are normal to ab_normal and a is parallel to the projection of a_direction in the a-b plane.

Default a_direction is (1,0,0), unless this is parallel to ab_normal, in which case default a_direction is (0,0,1).

The returned cell has the vectors va, vb and vc along the rows. The cell will be oriented such that va and vb are normal to ab_normal and va will be along the projection of a_direction onto the a-b plane.

Example:

>>> cell = cellpar_to_cell([1, 2, 4, 10, 20, 30], (0, 1, 1), (1, 2, 3))
>>> np.round(cell, 3)
array([[ 0.816, -0.408,  0.408],
       [ 1.992, -0.13 ,  0.13 ],
       [ 3.859, -0.745,  0.745]])

calypso.plugins.landscape_spn_deploy_v1.GHiSD.check_V(x, S, V, dx, soft, lat, cmd, maxcore, core, T_length, atoms)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.disturb(x, dis_x, V, k, soft, lat)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.extract_lmp(filename)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.extract_vasp(filepath)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.get_Mass(n_local, lat, atoms)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.get_V_3zero(x, S, soft, lat)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.get_n_f_lmp(filename)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.liner(a, b)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.loadingx(file, soft, lat)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.maxmode(x, S, k, dv0, dl, maxstep, max_m, delta_v, soft, lat, cmd, maxcore, core, m_step_dv, atoms, V_init=None)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.orthv2V(v, V)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.out2FA_vasp(filepath, lat, S, atoms)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.out2F_ljlmp(filepath, lat, S)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.out2F_lmp(filepath, lat, S)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.out2F_vasp(filepath, lat, atoms)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.pos2x_cart(filename)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.pos2xqS(filename)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.restart_loading(file, s, soft, lat)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.unit_vector(x)

Return a unit vector in the same direction as x.

calypso.plugins.landscape_spn_deploy_v1.GHiSD.v2lammps(poscar)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.v2lammps_old(poscar)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.write_poscar(filename, vector, atoms, direct)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.write_poscar_new(filename, vector, atoms, direct)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.x2index_V(x, S, dl, eps_s0, eps_f0, q_eps, soft, lat, cmd, maxcore, core, atoms)

calypso.plugins.landscape_spn_deploy_v1.GHiSD.xS2poscar(filename, vector, S, atoms, direct)