forked from lijiext/lammps
Commit JT 072618
- improvements documentation (dmi and exchange) - correction error cross product in pair_spin_dmi.cpp - implementation mech. part in pair_spin_dmi.cpp - correction in all pairs: init_one for [j][i] couples - correction in atom_vec_spin.cpp: index error in read_data - some improvements in pair_spin_dmi.cpp and pair_spin_magelec.cpp
This commit is contained in:
julient31
Axel Kohlmeyer
parent
ae0979e1ad
commit
28993d9823
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\documentclass[preview]{standalone}
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\usepackage{varwidth}
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\usepackage[utf8x]{inputenc}
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\usepackage{amsmath,amssymb,amsthm,bm}
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\begin{document}
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\begin{varwidth}{50in}
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\begin{equation}
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\vec{\omega}_i = -\frac{1}{\hbar} \sum_{j}^{Neighb} \vec{s}_{j}\times \left(\vec{e}_{ij}\times \vec{D} \right)
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~~{\rm and}~~
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\vec{F}_i = -\sum_{j}^{Neighb} \frac{1}{r_{ij}} \vec{D} \times \left( \vec{s}_{i}\times \vec{s}_{j} \right)
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, \nonumber
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\end{equation}
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\end{varwidth}
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\end{document}
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@ -5,7 +5,7 @@
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\begin{document}
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\begin{varwidth}{50in}
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\begin{equation}
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\bm{H}_{dm} = -\sum_{{ i,j}=1,i\neq j}^{N}
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\bm{H}_{dm} = \sum_{{ i,j}=1,i\neq j}^{N}
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\left( \vec{e}_{ij} \times \vec{D} \right)
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\cdot\left(\vec{s}_{i}\times \vec{s}_{j}\right),
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\nonumber
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\begin{document}
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\begin{varwidth}{50in}
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\begin{equation}
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\vec{F}^{i} = \sum_{j}^{Neighbor} \frac{\partial {J} \left(r_{ij} \right)}{
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\partial r_{ij}} \left( \vec{s}_{i}\cdot \vec{s}_{j} \right) \vec{r}_{ij}
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~~{\rm and}~~ \vec{\omega}^{i} = \frac{1}{\hbar} \sum_{j}^{Neighbor} {J}
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\left(r_{ij} \right)\,\vec{s}_{j} \nonumber
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\vec{\omega}_{i} = \frac{1}{\hbar} \sum_{j}^{Neighb} {J}
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\left(r_{ij} \right)\,\vec{s}_{j}
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~~{\rm and}~~
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\vec{F}_{i} = \sum_{j}^{Neighb} \frac{\partial {J} \left(r_{ij} \right)}{
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\partial r_{ij}} \left( \vec{s}_{i}\cdot \vec{s}_{j} \right) \vec{e}_{ij}
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\nonumber
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\end{equation}
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\end{varwidth}
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\end{document}
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\begin{document}
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\begin{varwidth}{50in}
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\begin{equation}
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\bm{H}_{exchange} ~=~ -\sum_{i,j,i\neq j}^{N} {J} \left(r_{ij} \right)\, \vec{s}_{i}\cdot \vec{s}_{j} \nonumber
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\bm{H}_{ex} ~=~ -\sum_{i,j,i\neq j}^{N} {J} \left(r_{ij} \right)\, \vec{s}_{i}\cdot \vec{s}_{j} \nonumber
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\end{equation}
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\end{varwidth}
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\end{document}
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@ -25,24 +25,46 @@ pair_coeff 1 2 dmi 4.0 0.00109 0.0 0.0 1.0 :pre
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[Description:]
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Style {spin/dmi} computes the Dzyaloshinskii-Moriya (DM) interaction
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between pairs of magnetic spins:
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between pairs of magnetic spins.
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According to the expression reported in "(Rohart)"_#Rohart, one has
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the following DM energy:
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:c,image(Eqs/pair_spin_dmi_interaction.jpg)
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where si and sj are two neighboring magnetic spins of two particles,
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eij = (ri - rj)/|ri-rj| is the normalized separation vector between the
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two particles, and D is the DM vector defining the intensity and the
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sign of the interaction.
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eij = (ri - rj)/|ri-rj| is the unit vector between sites i and j,
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and D is the DM vector defining the intensity (in eV) and the direction
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of the interaction.
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Examples and more explanations about this interaction and its parametrization are
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reported in "(Tranchida)"_#Tranchida5.
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In "(Rohart)"_#Rohart, D is defined as the direction normal to the film oriented
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from the high spin-orbit layer to the magnetic ultrathin film.
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From this DM interaction, each spin i will be submitted to a magnetic torque
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omega and its associated atom to a force F (for spin-lattice calculations only).
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The application of a spin-lattice Poisson bracket to this energy (as described
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in "(Tranchida)"_#Tranchida5) allows to derive a magnetic torque omega, and a
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mechanical force F (for spin-lattice calculations only) for each magnetic
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particle i:
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:c,image(Eqs/pair_spin_dmi_forces.jpg)
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More details about the derivation of these torques/forces are reported in
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"(Tranchida)"_#Tranchida5.
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For the {spin/dmi} pair style, the following coefficients must be defined for
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each pair of atoms types via the "pair_coeff"_pair_coeff.html command as in
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the examples above, or in the data file or restart files read by the
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"read_data"_read_data.html or "read_restart"_read_restart.html commands, and
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set in the following order:
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rc (distance units)
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|D| (energy units)
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Dx, Dy, Dz (direction of D) :ul
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Note that rc is the radius cutoff of the considered DM interaction, |D| is
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the norm of the DM vector (in eV), and Dx, Dy and Dz define its direction.
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None of those coefficients is optional. If not specified, the {spin/dmi}
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pair style cannot be used.
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:line
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[Restrictions:]
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@ -61,6 +83,9 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info.
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:line
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:link(Rohart)
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[(Rohart)] Rohart and Thiaville,
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Physical Review B, 88(18), 184422. (2013).
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:link(Tranchida5)
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[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson,
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Journal of Computational Physics, (2018).
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@ -32,18 +32,15 @@ pairs of magnetic spins:
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where si and sj are two neighboring magnetic spins of two particles,
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rij = ri - rj is the inter-atomic distance between the two particles,
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and J(rij) is a function defining the intensity and the sign of the exchange
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interaction.
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This function is defined as:
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interaction for different neighboring shells. This function is defined as:
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:c,image(Eqs/pair_spin_exchange_function.jpg)
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where a, b and d are the three constant coefficients defined in the associated
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"pair_coeff" command.
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"pair_coeff" command (see below for more explanations).
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The coefficients a, b, and d need to be fitted so that the function above matches with
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the value of the exchange interaction for the N neighbor shells taken into account.
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Examples and more explanations about this function and its parametrization are reported
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in "(Tranchida)"_#Tranchida3.
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@ -54,11 +51,30 @@ such as:
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:c,image(Eqs/pair_spin_exchange_forces.jpg)
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with h the Planck constant (in metal units).
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with h the Planck constant (in metal units), and eij = (ri - rj)/|ri-rj| the unit
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vector between sites i and j.
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More details about the derivation of these torques/forces are reported in
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"(Tranchida)"_#Tranchida3.
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For the {spin/exchange} pair style, the following coefficients must be defined
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for each pair of atoms types via the "pair_coeff"_pair_coeff.html command as in
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the examples above, or in the data file or restart files read by the
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"read_data"_read_data.html or "read_restart"_read_restart.html commands, and
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set in the following order:
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rc (distance units)
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a (energy units)
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b (adim parameter)
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d (distance units) :ul
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Note that rc is the radius cutoff of the considered exchange interaction,
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and a, b and d are the three coefficients performing the parametrization
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of the function J(rij) defined above.
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None of those coefficients is optional. If not specified, the
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{spin/exchange} pair style cannot be used.
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:line
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[Restrictions:]
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@ -21,9 +21,11 @@ mass 1 1.0
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set group all spin/random 11 2.50
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pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5
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#pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5
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pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
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pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
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pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
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pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
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neighbor 0.1 bin
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neigh_modify every 10 check yes delay 20
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@ -44,10 +46,11 @@ variable magnorm equal c_out_mag[4]
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variable emag equal c_out_mag[5]
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variable tmag equal c_out_mag[6]
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thermo_style custom step time v_magnorm v_emag temp etotal
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thermo 50
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#thermo_style custom step time v_magnorm v_emag temp etotal
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thermo_style custom step time v_magnorm pe ke v_emag temp etotal
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thermo 10
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compute outsp all property/atom spx spy spz sp fmx fmy fmz
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dump 100 all custom 1 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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run 5000
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run 2000
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@ -19,8 +19,8 @@ create_atoms 1 box
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mass 1 58.93
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#set group all spin/random 31 1.72
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set group all spin 1.72 0.0 0.0 1.0
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set group all spin/random 31 1.72
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#set group all spin 1.72 0.0 0.0 1.0
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velocity all create 100 4928459 rot yes dist gaussian
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#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
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@ -29,11 +29,11 @@ pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
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pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
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#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
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neighbor 0.1 bin
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neigh_modify every 10 check yes delay 20
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fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
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#fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
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fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
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fix 2 all langevin/spin 0.0 0.0 21
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fix 3 all nve/spin lattice yes
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@ -56,4 +56,4 @@ thermo 10
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compute outsp all property/atom spx spy spz sp fmx fmy fmz
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dump 100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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run 2000
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run 20000
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@ -816,9 +816,9 @@ void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values)
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x[nlocal][2] = coord[2];
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sp[nlocal][3] = atof(values[2]);
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sp[nlocal][0] = atof(values[5]);
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sp[nlocal][1] = atof(values[6]);
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sp[nlocal][2] = atof(values[7]);
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sp[nlocal][0] = atof(values[6]);
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sp[nlocal][1] = atof(values[7]);
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sp[nlocal][2] = atof(values[8]);
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double inorm = 1.0/sqrt(sp[nlocal][0]*sp[nlocal][0] +
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sp[nlocal][1]*sp[nlocal][1] +
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sp[nlocal][2]*sp[nlocal][2]);
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@ -65,6 +65,9 @@ PairSpinDmi::~PairSpinDmi()
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memory->destroy(v_dmx);
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memory->destroy(v_dmy);
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memory->destroy(v_dmz);
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memory->destroy(vmech_dmx);
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memory->destroy(vmech_dmy);
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memory->destroy(vmech_dmz);
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memory->destroy(cutsq);
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}
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}
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@ -118,7 +121,7 @@ void PairSpinDmi::coeff(int narg, char **arg)
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force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
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const double rij = force->numeric(FLERR,arg[3]);
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const double dm = (force->numeric(FLERR,arg[4]))/hbar;
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const double dm = (force->numeric(FLERR,arg[4]));
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double dmx = force->numeric(FLERR,arg[5]);
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double dmy = force->numeric(FLERR,arg[6]);
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double dmz = force->numeric(FLERR,arg[7]);
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@ -133,9 +136,12 @@ void PairSpinDmi::coeff(int narg, char **arg)
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for (int j = MAX(jlo,i); j <= jhi; j++) {
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cut_spin_dmi[i][j] = rij;
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DM[i][j] = dm;
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v_dmx[i][j] = dmx * dm;
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v_dmy[i][j] = dmy * dm;
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v_dmz[i][j] = dmz * dm;
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v_dmx[i][j] = dmx * dm / hbar;
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v_dmy[i][j] = dmy * dm / hbar;
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v_dmz[i][j] = dmz * dm / hbar;
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vmech_dmx[i][j] = dmx * dm;
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vmech_dmy[i][j] = dmy * dm;
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vmech_dmz[i][j] = dmz * dm;
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setflag[i][j] = 1;
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count++;
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}
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@ -187,9 +193,17 @@ void PairSpinDmi::init_style()
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double PairSpinDmi::init_one(int i, int j)
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{
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if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
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DM[j][i] = DM[i][j];
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v_dmx[j][i] = v_dmx[i][j];
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v_dmy[j][i] = v_dmy[i][j];
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v_dmz[j][i] = v_dmz[i][j];
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vmech_dmx[j][i] = vmech_dmx[i][j];
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vmech_dmy[j][i] = vmech_dmy[i][j];
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vmech_dmz[j][i] = vmech_dmz[i][j];
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cut_spin_dmi[j][i] = cut_spin_dmi[i][j];
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return cut_spin_dmi_global;
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}
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@ -210,7 +224,8 @@ void PairSpinDmi::compute(int eflag, int vflag)
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{
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int i,j,ii,jj,inum,jnum,itype,jtype;
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double evdwl, ecoul;
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double xi[3], rij[3], eij[3];
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double xi[3], eij[3];
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double delx,dely,delz;
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double spi[3], spj[3];
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double fi[3], fmi[3];
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double local_cut2;
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@ -264,20 +279,17 @@ void PairSpinDmi::compute(int eflag, int vflag)
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spj[2] = sp[j][2];
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evdwl = 0.0;
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fi[0] = fi[1] = fi[2] = 0.0;
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fmi[0] = fmi[1] = fmi[2] = 0.0;
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rij[0] = rij[1] = rij[2] = 0.0;
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eij[0] = eij[1] = eij[2] = 0.0;
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rij[0] = x[j][0] - xi[0];
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rij[1] = x[j][1] - xi[1];
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rij[2] = x[j][2] - xi[2];
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rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
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delx = xi[0] - x[j][0];
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dely = xi[1] - x[j][1];
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delz = xi[2] - x[j][2];
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rsq = delx*delx + dely*dely + delz*delz;
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inorm = 1.0/sqrt(rsq);
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eij[0] = rij[0]*inorm;
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eij[1] = rij[1]*inorm;
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eij[2] = rij[2]*inorm;
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eij[0] = -inorm*delx;
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eij[1] = -inorm*dely;
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eij[2] = -inorm*delz;
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local_cut2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype];
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@ -286,7 +298,7 @@ void PairSpinDmi::compute(int eflag, int vflag)
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if (rsq <= local_cut2) {
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compute_dmi(i,j,eij,fmi,spj);
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if (lattice_flag) {
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compute_dmi_mech(fi);
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compute_dmi_mech(i,j,rsq,eij,fi,spi,spj);
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}
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}
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@ -309,7 +321,7 @@ void PairSpinDmi::compute(int eflag, int vflag)
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} else evdwl = 0.0;
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if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
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evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]);
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evdwl,ecoul,fi[0],fi[1],fi[2],delx,dely,delz);
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}
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}
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@ -325,8 +337,8 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3])
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double **x = atom->x;
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double **sp = atom->sp;
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double local_cut2;
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double xi[3], rij[3], eij[3];
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double xi[3], eij[3];
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double delx,dely,delz;
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double spj[3];
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int i,j,jnum,itype,jtype;
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@ -358,14 +370,14 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3])
|
|||
spj[1] = sp[j][1];
|
||||
spj[2] = sp[j][2];
|
||||
|
||||
rij[0] = x[j][0] - xi[0];
|
||||
rij[1] = x[j][1] - xi[1];
|
||||
rij[2] = x[j][2] - xi[2];
|
||||
rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
|
||||
delx = xi[0] - x[j][0];
|
||||
dely = xi[1] - x[j][1];
|
||||
delz = xi[2] - x[j][2];
|
||||
rsq = delx*delx + dely*dely + delz*delz;
|
||||
inorm = 1.0/sqrt(rsq);
|
||||
eij[0] = rij[0]*inorm;
|
||||
eij[1] = rij[1]*inorm;
|
||||
eij[2] = rij[2]*inorm;
|
||||
eij[0] = -inorm*delx;
|
||||
eij[1] = -inorm*dely;
|
||||
eij[2] = -inorm*delz;
|
||||
|
||||
local_cut2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype];
|
||||
|
||||
|
|
@ -390,23 +402,45 @@ void PairSpinDmi::compute_dmi(int i, int j, double eij[3], double fmi[3], double
|
|||
jtype = type[j];
|
||||
|
||||
dmix = eij[1]*v_dmz[itype][jtype] - eij[2]*v_dmy[itype][jtype];
|
||||
dmiy = eij[2]*v_dmx[itype][jtype] - eij[2]*v_dmz[itype][jtype];
|
||||
dmiy = eij[2]*v_dmx[itype][jtype] - eij[0]*v_dmz[itype][jtype];
|
||||
dmiz = eij[0]*v_dmy[itype][jtype] - eij[1]*v_dmx[itype][jtype];
|
||||
|
||||
fmi[0] += (spj[1]*dmiz - spj[2]*dmiy);
|
||||
fmi[1] += (spj[2]*dmix - spj[0]*dmiz);
|
||||
fmi[2] += (spj[0]*dmiy - spj[1]*dmix);
|
||||
fmi[0] -= (spj[1]*dmiz - spj[2]*dmiy);
|
||||
fmi[1] -= (spj[2]*dmix - spj[0]*dmiz);
|
||||
fmi[2] -= (spj[0]*dmiy - spj[1]*dmix);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
compute the mechanical force due to the dmi interaction between atom i and atom j
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairSpinDmi::compute_dmi_mech(double fi[3])
|
||||
void PairSpinDmi::compute_dmi_mech(int i, int j, double rsq, double eij[3],
|
||||
double fi[3], double spi[3], double spj[3])
|
||||
{
|
||||
fi[0] += 0.0;
|
||||
fi[1] += 0.0;
|
||||
fi[2] += 0.0;
|
||||
int *type = atom->type;
|
||||
int itype, jtype;
|
||||
double dmix,dmiy,dmiz;
|
||||
itype = type[i];
|
||||
jtype = type[j];
|
||||
double csx,csy,csz,cdmx,cdmy,cdmz,irij;
|
||||
|
||||
irij = 1.0/sqrt(rsq);
|
||||
|
||||
dmix = vmech_dmx[itype][jtype];
|
||||
dmiy = vmech_dmy[itype][jtype];
|
||||
dmiz = vmech_dmz[itype][jtype];
|
||||
|
||||
csx = (spi[1]*spj[2] - spi[2]*spj[1]);
|
||||
csy = (spi[2]*spj[0] - spi[0]*spj[2]);
|
||||
csz = (spi[0]*spj[1] - spi[1]*spj[0]);
|
||||
|
||||
cdmx = (dmiy*csz - dmiz*csy);
|
||||
cdmy = (dmiz*csx - dmix*csz);
|
||||
cdmz = (dmix*csy - dmiy*csz);
|
||||
|
||||
fi[0] += irij*cdmx;
|
||||
fi[1] += irij*cdmy;
|
||||
fi[2] += irij*cdmz;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
|
|
@ -428,6 +462,9 @@ void PairSpinDmi::allocate()
|
|||
memory->create(v_dmx,n+1,n+1,"pair:DM_vector_x");
|
||||
memory->create(v_dmy,n+1,n+1,"pair:DM_vector_y");
|
||||
memory->create(v_dmz,n+1,n+1,"pair:DM_vector_z");
|
||||
memory->create(vmech_dmx,n+1,n+1,"pair:DMmech_vector_x");
|
||||
memory->create(vmech_dmy,n+1,n+1,"pair:DMmech_vector_y");
|
||||
memory->create(vmech_dmz,n+1,n+1,"pair:DMmech_vector_z");
|
||||
|
||||
memory->create(cutsq,n+1,n+1,"pair:cutsq");
|
||||
|
||||
|
|
@ -451,6 +488,9 @@ void PairSpinDmi::write_restart(FILE *fp)
|
|||
fwrite(&v_dmx[i][j],sizeof(double),1,fp);
|
||||
fwrite(&v_dmy[i][j],sizeof(double),1,fp);
|
||||
fwrite(&v_dmz[i][j],sizeof(double),1,fp);
|
||||
fwrite(&vmech_dmx[i][j],sizeof(double),1,fp);
|
||||
fwrite(&vmech_dmy[i][j],sizeof(double),1,fp);
|
||||
fwrite(&vmech_dmz[i][j],sizeof(double),1,fp);
|
||||
fwrite(&cut_spin_dmi[i][j],sizeof(double),1,fp);
|
||||
}
|
||||
}
|
||||
|
|
@ -478,12 +518,18 @@ void PairSpinDmi::read_restart(FILE *fp)
|
|||
fread(&v_dmx[i][j],sizeof(double),1,fp);
|
||||
fread(&v_dmy[i][j],sizeof(double),1,fp);
|
||||
fread(&v_dmz[i][j],sizeof(double),1,fp);
|
||||
fread(&vmech_dmx[i][j],sizeof(double),1,fp);
|
||||
fread(&vmech_dmy[i][j],sizeof(double),1,fp);
|
||||
fread(&vmech_dmz[i][j],sizeof(double),1,fp);
|
||||
fread(&cut_spin_dmi[i][j],sizeof(double),1,fp);
|
||||
}
|
||||
MPI_Bcast(&DM[i][j],1,MPI_DOUBLE,0,world);
|
||||
MPI_Bcast(&v_dmx[i][j],1,MPI_DOUBLE,0,world);
|
||||
MPI_Bcast(&v_dmy[i][j],1,MPI_DOUBLE,0,world);
|
||||
MPI_Bcast(&v_dmz[i][j],1,MPI_DOUBLE,0,world);
|
||||
MPI_Bcast(&vmech_dmx[i][j],1,MPI_DOUBLE,0,world);
|
||||
MPI_Bcast(&vmech_dmy[i][j],1,MPI_DOUBLE,0,world);
|
||||
MPI_Bcast(&vmech_dmz[i][j],1,MPI_DOUBLE,0,world);
|
||||
MPI_Bcast(&cut_spin_dmi[i][j],1,MPI_DOUBLE,0,world);
|
||||
}
|
||||
}
|
||||
|
|
|
|||
|
|
@ -38,7 +38,7 @@ class PairSpinDmi : public PairSpin {
|
|||
void compute_single_pair(int, double *);
|
||||
|
||||
void compute_dmi(int, int, double *, double *, double *);
|
||||
void compute_dmi_mech(double *);
|
||||
void compute_dmi_mech(int, int, double, double *, double *, double *, double *);
|
||||
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
|
|
@ -50,6 +50,7 @@ class PairSpinDmi : public PairSpin {
|
|||
protected:
|
||||
double **DM; // dmi coeff in eV
|
||||
double **v_dmx, **v_dmy, **v_dmz; // dmi direction
|
||||
double **vmech_dmx, **vmech_dmy, **vmech_dmz; // dmi mech direction
|
||||
double **cut_spin_dmi; // cutoff distance dmi
|
||||
|
||||
int lattice_flag; // flag for mech force computation
|
||||
|
|
|
|||
|
|
@ -65,7 +65,7 @@ PairSpinExchange::~PairSpinExchange()
|
|||
memory->destroy(J1_mech);
|
||||
memory->destroy(J2);
|
||||
memory->destroy(J3);
|
||||
memory->destroy(cutsq); // to be deleted
|
||||
memory->destroy(cutsq); // to be implemented
|
||||
}
|
||||
}
|
||||
|
||||
|
|
@ -134,8 +134,8 @@ void PairSpinExchange::coeff(int narg, char **arg)
|
|||
count++;
|
||||
}
|
||||
}
|
||||
if (count == 0)
|
||||
error->all(FLERR,"Incorrect args in pair_style command");
|
||||
|
||||
if (count == 0) error->all(FLERR,"Incorrect args in pair_style command");
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
|
|
@ -183,6 +183,12 @@ double PairSpinExchange::init_one(int i, int j)
|
|||
|
||||
if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
|
||||
|
||||
J1_mag[j][i] = J1_mag[i][j];
|
||||
J1_mech[j][i] = J1_mech[i][j];
|
||||
J2[j][i] = J2[i][j];
|
||||
J3[j][i] = J3[i][j];
|
||||
cut_spin_exchange[j][i] = cut_spin_exchange[i][j];
|
||||
|
||||
return cut_spin_exchange_global;
|
||||
}
|
||||
|
||||
|
|
@ -203,7 +209,8 @@ void PairSpinExchange::compute(int eflag, int vflag)
|
|||
{
|
||||
int i,j,ii,jj,inum,jnum,itype,jtype;
|
||||
double evdwl, ecoul;
|
||||
double xi[3], rij[3], eij[3];
|
||||
double xi[3], eij[3];
|
||||
double delx,dely,delz;
|
||||
double spi[3], spj[3];
|
||||
double fi[3], fmi[3];
|
||||
double local_cut2;
|
||||
|
|
@ -255,18 +262,17 @@ void PairSpinExchange::compute(int eflag, int vflag)
|
|||
spj[2] = sp[j][2];
|
||||
|
||||
evdwl = 0.0;
|
||||
|
||||
fi[0] = fi[1] = fi[2] = 0.0;
|
||||
fmi[0] = fmi[1] = fmi[2] = 0.0;
|
||||
|
||||
rij[0] = x[j][0] - xi[0];
|
||||
rij[1] = x[j][1] - xi[1];
|
||||
rij[2] = x[j][2] - xi[2];
|
||||
rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
|
||||
delx = xi[0] - x[j][0];
|
||||
dely = xi[1] - x[j][1];
|
||||
delz = xi[2] - x[j][2];
|
||||
rsq = delx*delx + dely*dely + delz*delz;
|
||||
inorm = 1.0/sqrt(rsq);
|
||||
eij[0] = inorm*rij[0];
|
||||
eij[1] = inorm*rij[1];
|
||||
eij[2] = inorm*rij[2];
|
||||
eij[0] = -inorm*delx;
|
||||
eij[1] = -inorm*dely;
|
||||
eij[2] = -inorm*delz;
|
||||
|
||||
local_cut2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype];
|
||||
|
||||
|
|
@ -298,7 +304,7 @@ void PairSpinExchange::compute(int eflag, int vflag)
|
|||
} else evdwl = 0.0;
|
||||
|
||||
if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
|
||||
evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]);
|
||||
evdwl,ecoul,fi[0],fi[1],fi[2],delx,dely,delz);
|
||||
}
|
||||
}
|
||||
|
||||
|
|
@ -317,8 +323,8 @@ void PairSpinExchange::compute_single_pair(int ii, double fmi[3])
|
|||
double **x = atom->x;
|
||||
double **sp = atom->sp;
|
||||
double local_cut2;
|
||||
|
||||
double xi[3], rij[3];
|
||||
double delx,dely,delz;
|
||||
double spj[3];
|
||||
|
||||
int i,j,jnum,itype,jtype;
|
||||
|
|
@ -351,15 +357,14 @@ void PairSpinExchange::compute_single_pair(int ii, double fmi[3])
|
|||
spj[1] = sp[j][1];
|
||||
spj[2] = sp[j][2];
|
||||
|
||||
rij[0] = x[j][0] - xi[0];
|
||||
rij[1] = x[j][1] - xi[1];
|
||||
rij[2] = x[j][2] - xi[2];
|
||||
rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
|
||||
delx = xi[0] - x[j][0];
|
||||
dely = xi[1] - x[j][1];
|
||||
delz = xi[2] - x[j][2];
|
||||
rsq = delx*delx + dely*dely + delz*delz;
|
||||
|
||||
if (rsq <= local_cut2) {
|
||||
compute_exchange(i,j,rsq,fmi,spj);
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
}
|
||||
|
|
@ -390,7 +395,8 @@ void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3],
|
|||
compute the mechanical force due to the exchange interaction between atom i and atom j
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, double rij[3], double fi[3], double spi[3], double spj[3])
|
||||
void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, double eij[3],
|
||||
double fi[3], double spi[3], double spj[3])
|
||||
{
|
||||
int *type = atom->type;
|
||||
int itype, jtype;
|
||||
|
|
@ -408,9 +414,9 @@ void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, double ri
|
|||
Jex_mech *= 8.0*Jex*rr*exp(-ra);
|
||||
Jex_mech *= (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]);
|
||||
|
||||
fi[0] -= Jex_mech*rij[0];
|
||||
fi[1] -= Jex_mech*rij[1];
|
||||
fi[2] -= Jex_mech*rij[2];
|
||||
fi[0] -= Jex_mech*eij[0];
|
||||
fi[1] -= Jex_mech*eij[1];
|
||||
fi[2] -= Jex_mech*eij[2];
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -187,9 +187,15 @@ void PairSpinMagelec::init_style()
|
|||
|
||||
double PairSpinMagelec::init_one(int i, int j)
|
||||
{
|
||||
|
||||
if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
|
||||
|
||||
ME[j][i] = ME[i][j];
|
||||
ME_mech[j][i] = ME_mech[i][j];
|
||||
v_mex[j][i] = v_mex[i][j];
|
||||
v_mey[j][i] = v_mey[i][j];
|
||||
v_mez[j][i] = v_mez[i][j];
|
||||
cut_spin_magelec[j][i] = cut_spin_magelec[i][j];
|
||||
|
||||
return cut_spin_magelec_global;
|
||||
}
|
||||
|
||||
|
|
@ -211,7 +217,8 @@ void PairSpinMagelec::compute(int eflag, int vflag)
|
|||
{
|
||||
int i,j,ii,jj,inum,jnum,itype,jtype;
|
||||
double evdwl, ecoul;
|
||||
double xi[3], rij[3], eij[3];
|
||||
double xi[3], eij[3];
|
||||
double delx,dely,delz;
|
||||
double spi[3], spj[3];
|
||||
double fi[3], fmi[3];
|
||||
double local_cut2;
|
||||
|
|
@ -263,18 +270,17 @@ void PairSpinMagelec::compute(int eflag, int vflag)
|
|||
spj[2] = sp[j][2];
|
||||
|
||||
evdwl = 0.0;
|
||||
|
||||
fi[0] = fi[1] = fi[2] = 0.0;
|
||||
fmi[0] = fmi[1] = fmi[2] = 0.0;
|
||||
|
||||
rij[0] = x[j][0] - xi[0];
|
||||
rij[1] = x[j][1] - xi[1];
|
||||
rij[2] = x[j][2] - xi[2];
|
||||
rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
|
||||
delx = xi[0] - x[j][0];
|
||||
dely = xi[1] - x[j][1];
|
||||
delz = xi[2] - x[j][2];
|
||||
rsq = delx*delx + dely*dely + delz*delz;
|
||||
inorm = 1.0/sqrt(rsq);
|
||||
eij[0] = inorm*rij[0];
|
||||
eij[1] = inorm*rij[1];
|
||||
eij[2] = inorm*rij[2];
|
||||
eij[0] = -inorm*delx;
|
||||
eij[1] = -inorm*dely;
|
||||
eij[2] = -inorm*delz;
|
||||
|
||||
local_cut2 = cut_spin_magelec[itype][jtype]*cut_spin_magelec[itype][jtype];
|
||||
|
||||
|
|
@ -301,12 +307,12 @@ void PairSpinMagelec::compute(int eflag, int vflag)
|
|||
}
|
||||
|
||||
if (eflag) {
|
||||
evdwl = (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
|
||||
evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
|
||||
evdwl *= hbar;
|
||||
} else evdwl = 0.0;
|
||||
|
||||
if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
|
||||
evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]);
|
||||
evdwl,ecoul,fi[0],fi[1],fi[2],delx,dely,delz);
|
||||
}
|
||||
}
|
||||
|
||||
|
|
@ -322,8 +328,8 @@ void PairSpinMagelec::compute_single_pair(int ii, double fmi[3])
|
|||
double **x = atom->x;
|
||||
double **sp = atom->sp;
|
||||
double local_cut2;
|
||||
|
||||
double xi[3], rij[3], eij[3];
|
||||
double xi[3], eij[3];
|
||||
double delx,dely,delz;
|
||||
double spj[3];
|
||||
|
||||
int i,j,jnum,itype,jtype;
|
||||
|
|
@ -342,8 +348,6 @@ void PairSpinMagelec::compute_single_pair(int ii, double fmi[3])
|
|||
xi[1] = x[i][1];
|
||||
xi[2] = x[i][2];
|
||||
|
||||
eij[0] = eij[1] = eij[2] = 0.0;
|
||||
|
||||
jlist = firstneigh[i];
|
||||
jnum = numneigh[i];
|
||||
|
||||
|
|
@ -358,14 +362,14 @@ void PairSpinMagelec::compute_single_pair(int ii, double fmi[3])
|
|||
spj[1] = sp[j][1];
|
||||
spj[2] = sp[j][2];
|
||||
|
||||
rij[0] = x[j][0] - xi[0];
|
||||
rij[1] = x[j][1] - xi[1];
|
||||
rij[2] = x[j][2] - xi[2];
|
||||
rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
|
||||
delx = xi[0] - x[j][0];
|
||||
dely = xi[1] - x[j][1];
|
||||
delz = xi[2] - x[j][2];
|
||||
rsq = delx*delx + dely*dely + delz*delz;
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inorm = 1.0/sqrt(rsq);
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eij[0] = inorm*rij[0];
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eij[1] = inorm*rij[1];
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eij[2] = inorm*rij[2];
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eij[0] = -inorm*delx;
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eij[1] = -inorm*dely;
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eij[2] = -inorm*delz;
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if (rsq <= local_cut2) {
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compute_magelec(i,j,rsq,eij,fmi,spj);
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@ -380,27 +384,18 @@ void PairSpinMagelec::compute_magelec(int i, int j, double rsq, double eij[3], d
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{
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int *type = atom->type;
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int itype, jtype;
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double meix,meiy,meiz;
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double vx,vy,vz;
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itype = type[i];
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jtype = type[j];
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double local_cut2 = cut_spin_magelec[itype][jtype]*cut_spin_magelec[itype][jtype];
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if (rsq <= local_cut2) {
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double meix,meiy,meiz;
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||||
double rx, ry, rz;
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||||
double vx, vy, vz;
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||||
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||||
rx = eij[0];
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ry = eij[1];
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rz = eij[2];
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|
||||
vx = v_mex[itype][jtype];
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vy = v_mey[itype][jtype];
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||||
vz = v_mez[itype][jtype];
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||||
|
||||
meix = vy*rz - vz*ry;
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meiy = vz*rx - vx*rz;
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||||
meiz = vx*ry - vy*rx;
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||||
meix = vy*eij[2] - vz*eij[1];
|
||||
meiy = vz*eij[0] - vx*eij[2];
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||||
meiz = vx*eij[1] - vy*eij[0];
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||||
|
||||
meix *= ME[itype][jtype];
|
||||
meiy *= ME[itype][jtype];
|
||||
|
|
@ -409,7 +404,6 @@ void PairSpinMagelec::compute_magelec(int i, int j, double rsq, double eij[3], d
|
|||
fmi[0] += spj[1]*meiz - spj[2]*meiy;
|
||||
fmi[1] += spj[2]*meix - spj[0]*meiz;
|
||||
fmi[2] += spj[0]*meiy - spj[1]*meix;
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
|
|
|||
|
|
@ -193,9 +193,17 @@ void PairSpinNeel::init_style()
|
|||
|
||||
double PairSpinNeel::init_one(int i, int j)
|
||||
{
|
||||
|
||||
if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
|
||||
|
||||
g1[j][i] = g1[i][j];
|
||||
g1_mech[j][i] = g1_mech[i][j];
|
||||
g2[j][i] = g2[i][j];
|
||||
g3[j][i] = g3[i][j];
|
||||
q1[j][i] = q1[i][j];
|
||||
q1_mech[j][i] = q1_mech[i][j];
|
||||
q2[j][i] = q2[i][j];
|
||||
q3[j][i] = q3[i][j];
|
||||
|
||||
return cut_spin_neel_global;
|
||||
}
|
||||
|
||||
|
|
|
|||
|
|
@ -51,9 +51,9 @@ class PairSpinNeel : public PairSpin {
|
|||
|
||||
// pseudo-dipolar and pseudo-quadrupolar coeff.
|
||||
|
||||
double **g1, **g1_mech; // exchange coeffs gij
|
||||
double **g1, **g1_mech; // neel coeffs gij
|
||||
double **g2, **g3; // g1 in eV, g2 adim, g3 in Ang
|
||||
double **q1, **q1_mech; // exchange coeffs qij
|
||||
double **q1, **q1_mech; // neel coeffs qij
|
||||
double **q2, **q3; // q1 in eV, q2 adim, q3 in Ang
|
||||
double **cut_spin_neel; // cutoff distance exchange
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue