forked from lijiext/lammps
Commit JT 033020
- modified all spin pairs (match nve) - correct doc min_modify - correct code max norm (square values) - added draft nvt validation
This commit is contained in:
julient31
parent
a739b8c6b7
commit
51e3f9dcda
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@ -91,7 +91,7 @@ The choice of a norm can be modified for the min styles *cg*\ , *sd*\
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the 2-norm (Euclidean length) of the global force vector:
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.. math::
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|| \vec{F} ||_{2} = \sqrt{\vec{F}_1+ \cdots + \vec{F}_N}
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|| \vec{F} ||_{2} = \sqrt{\vec{F}_1^2+ \cdots + \vec{F}_N^2}
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The *max* norm computes the length of the 3-vector force
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for each atom (2-norm), and takes the maximum value of those across
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@ -65,6 +65,6 @@ for t in range (0,N):
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# calc. average magnetization
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Sm = (S1+S2)*0.5
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# calc. energy
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en = -J0*(np.dot(S1,S2))
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en = -2.0*J0*(np.dot(S1,S2))
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# print res. in ps for comparison with LAMMPS
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print(t*dt/1000.0,Sm[0],Sm[1],Sm[2],en)
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@ -13,7 +13,7 @@ en="$(echo "$en-$in" | bc -l)"
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tail -n +$in log.lammps | head -n $en > res_lammps.dat
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# compute Langevin
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python3 -m llg_precession.py > res_llg.dat
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python3 llg_precession.py > res_llg.dat
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# plot results
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python3 -m plot_precession.py res_lammps.dat res_llg.dat
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python3 plot_precession.py res_lammps.dat res_llg.dat
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@ -3,7 +3,7 @@
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units metal
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atom_style spin
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atom_modify map array
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boundary p p p
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boundary f f f
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# read_data singlespin.data
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@ -1,12 +1,8 @@
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#!/usr/bin/env python3
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#Program fitting the exchange interaction
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#Model curve: Bethe-Slater function
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import numpy as np, pylab, tkinter
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import matplotlib.pyplot as plt
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import mpmath as mp
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# from scipy.optimize import curve_fit
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# from decimal import *
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mub=5.78901e-5 # Bohr magneton (eV/T)
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kb=8.617333262145e-5 # Boltzman constant (eV/K)
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@ -24,4 +20,3 @@ tf=20.0
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for i in range (0,npoints):
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temp=ti+i*(tf-ti)/npoints
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print('%lf %lf %lf' % (temp,func(temp),-g*mub*Hz*func(temp)))
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@ -20,7 +20,7 @@ do
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done
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# compute Langevin
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python3 -m langevin.py > res_langevin.dat
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python3 langevin.py > res_langevin.dat
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# plot results
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python3 -m plot_precession.py res_lammps.dat res_langevin.dat
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python3 plot_precession.py res_lammps.dat res_langevin.dat
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File diff suppressed because it is too large
Load Diff
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@ -0,0 +1,49 @@
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# bcc iron in a 3d periodic box
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clear
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units metal
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atom_style spin
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dimension 3
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boundary p p p
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# necessary for the serial algorithm (sametag)
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atom_modify map array
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lattice bcc 2.8665
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region box block 0.0 3.0 0.0 3.0 0.0 3.0
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create_box 1 box
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create_atoms 1 box
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# setting mass, mag. moments, and interactions for bcc iron
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mass 1 55.845
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set group all spin/random 31 2.2
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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 3.5
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pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
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pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
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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 0.0 0.0 0.0 1.0
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fix 2 all langevin/spin 0.0 0.00 21
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fix 3 all nve/spin lattice moving
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timestep 0.0001
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# compute and output options
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compute out_mag all spin
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compute out_pe all pe
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compute out_ke all ke
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compute out_temp all temp
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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_tmag temp v_emag ke pe etotal
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thermo 200
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run 100000
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@ -0,0 +1,46 @@
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#!/usr/bin/env python3
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import numpy as np, pylab, tkinter
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import matplotlib.pyplot as plt
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from scipy.optimize import curve_fit
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from decimal import *
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import sys, string, os
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argv = sys.argv
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if len(argv) != 3:
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print("Syntax: ./plot_precession.py res_lammps.dat")
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sys.exit()
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dirname = os.path.join(os.getcwd(), "Feb_07")
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lammps_file = sys.argv[1]
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llg_file = sys.argv[2]
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t,tmag,temp,e_mag,e_kin,e_pot,e_tot = np.loadtxt(lammps_file,skiprows=0, usecols=(1,2,3,4,5,6,7),unpack=True)
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fig = plt.figure(figsize=(8,8))
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ax1 = plt.subplot(3,1,1)
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ax2 = plt.subplot(3,1,2)
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ax3 = plt.subplot(3,1,3)
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ax1.plot(t, e_tot, 'k-', label='Total energy')
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ax1.plot(t, e_pot, 'r-', label='Potential energy')
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ax1.set_ylabel("E (eV)")
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ax1.legend(loc=3)
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ax2.plot(t, e_kin, 'b-', label='Kinetic energy')
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ax2.plot(t, e_mag, 'g-', label='Magnetic energy')
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ax2.set_ylabel("E (eV)")
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ax2.legend(loc=3)
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ax3.plot(t, temp, 'b--', label='Latt. temperature')
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ax3.plot(t, tmag, 'r--', label='Spin temperature')
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ax3.set_ylabel("T (K)")
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ax3.legend(loc=3)
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plt.xlabel('Time (in ps)')
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plt.legend()
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plt.show()
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fig.savefig(os.path.join(os.getcwd(), "nve_spin_lattice.pdf"), bbox_inches="tight")
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plt.close(fig)
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@ -0,0 +1,16 @@
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#!/bin/bash
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# clean old res
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rm res_*.dat
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# compute Lammps
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./../../../../src/lmp_serial \
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-in in.spin.iron-nve
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in="$(grep -n Step log.lammps | awk -F ':' '{print $1}')"
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en="$(grep -n Loop log.lammps | awk -F ':' '{print $1}')"
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in="$(echo "$in+1" | bc -l)"
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en="$(echo "$en-$in" | bc -l)"
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tail -n +$in log.lammps | head -n $en > res_lammps.dat
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# plot results
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python3 -m plot_nve.py res_lammps.dat res_llg.dat
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@ -0,0 +1,39 @@
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#LAMMPS in.run
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units metal
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atom_style spin
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atom_modify map array
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boundary f f f
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read_data two_spins.data
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pair_style spin/exchange 3.1
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pair_coeff * * exchange 3.1 11.254 0.0 1.0
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group bead type 1
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variable H equal 0.0
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variable Kan equal 0.0
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variable Temperature equal 0.0
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variable RUN equal 30000
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fix 1 all nve/spin lattice no
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fix 2 all precession/spin zeeman ${H} 0.0 0.0 1.0 anisotropy ${Kan} 0.0 0.0 1.0
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fix_modify 2 energy yes
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fix 3 all langevin/spin ${Temperature} 0.01 12345
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compute out_mag all spin
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compute out_pe all pe
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variable magx equal c_out_mag[1]
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variable magy equal c_out_mag[2]
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variable magz equal c_out_mag[3]
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variable magnorm equal c_out_mag[4]
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variable emag equal c_out_mag[5]
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thermo_style custom step time v_magx v_magy v_magz v_emag pe etotal
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thermo 10
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timestep 0.0001
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run ${RUN}
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File diff suppressed because it is too large
Load Diff
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@ -0,0 +1,51 @@
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# bcc iron in a 3d periodic box
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clear
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units metal
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atom_style spin
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dimension 3
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boundary p p p
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# necessary for the serial algorithm (sametag)
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atom_modify map array
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lattice bcc 2.8665
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region box block 0.0 3.0 0.0 3.0 0.0 3.0
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create_box 1 box
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create_atoms 1 box
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# setting mass, mag. moments, and interactions for bcc iron
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mass 1 55.845
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set group all spin 2.2 0.0 0.0 1.0
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velocity all create 400 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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pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
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pair_coeff * * spin/exchange exchange 3.4 0.1 0.2171 1.841
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pair_coeff * * spin/neel neel 4.0 0.02 0.0 1.841 0.0 0.0 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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fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
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fix 2 all langevin 200.0 200.0 10.0 48279
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fix 3 all langevin/spin 0.0 0.00001 321
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fix 4 all nve/spin lattice moving
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timestep 0.001
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# compute and output options
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compute out_mag all spin
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compute out_pe all pe
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compute out_ke all ke
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compute out_temp all temp
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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_tmag temp v_emag ke pe etotal
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thermo 200
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run 200000
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@ -0,0 +1,49 @@
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# bcc iron in a 3d periodic box
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clear
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units metal
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atom_style spin
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dimension 3
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boundary p p p
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# necessary for the serial algorithm (sametag)
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atom_modify map array
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lattice bcc 2.8665
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region box block 0.0 3.0 0.0 3.0 0.0 3.0
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create_box 1 box
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create_atoms 1 box
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# setting mass, mag. moments, and interactions for bcc iron
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mass 1 55.845
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set group all spin 2.2 0.0 0.0 1.0
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velocity all create 0 4928459 rot yes dist gaussian
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pair_style hybrid/overlay eam/alloy spin/exchange 3.5
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pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
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pair_coeff * * spin/exchange exchange 3.4 0.1 0.2171 1.841
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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 0.0 0.0 0.0 1.0
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fix 2 all langevin/spin 200.0 0.1 321
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fix 3 all nve/spin lattice moving
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timestep 0.001
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# compute and output options
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compute out_mag all spin
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compute out_pe all pe
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compute out_ke all ke
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compute out_temp all temp
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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_tmag temp v_emag ke pe etotal
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thermo 200
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run 200000
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@ -0,0 +1,43 @@
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#!/usr/bin/env python3
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import numpy as np, pylab, tkinter
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import matplotlib.pyplot as plt
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from scipy.optimize import curve_fit
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from decimal import *
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import sys, string, os
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argv = sys.argv
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if len(argv) != 3:
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print("Syntax: ./plot_precession.py res_nvt_spin.dat res_nvt_lattice.dat")
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sys.exit()
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dirname = os.path.join(os.getcwd(), "Feb_07")
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nvtspin_file = sys.argv[1]
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nvtlatt_file = sys.argv[2]
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ts,tmags,temps = np.loadtxt(nvtspin_file,skiprows=0, usecols=(1,2,3),unpack=True)
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tl,tmagl,templ = np.loadtxt(nvtlatt_file,skiprows=0, usecols=(1,2,3),unpack=True)
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fig = plt.figure(figsize=(8,8))
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ax1 = plt.subplot(2,1,1)
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ax2 = plt.subplot(2,1,2)
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ax1.plot(ts, tmags, 'r-', label='Spin temp. (thermostat)')
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ax1.plot(ts, temps, 'g-', label='Lattice temp.')
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ax1.set_yscale("log")
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ax1.set_ylabel("T (K)")
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ax1.legend(loc=3)
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ax2.plot(tl, tmagl, 'r-', label='Spin temp.')
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ax2.plot(tl, templ, 'g-', label='Lattice temp. (thermostat)')
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ax2.set_yscale("log")
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ax2.set_ylabel("T (K)")
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ax2.legend(loc=3)
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plt.xlabel('Time (in ps)')
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plt.legend()
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plt.show()
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fig.savefig(os.path.join(os.getcwd(), "nve_spin_lattice.pdf"), bbox_inches="tight")
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plt.close(fig)
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@ -0,0 +1,23 @@
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#!/bin/bash
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# clean old res
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rm res_*.dat
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# compute NVT Spin -> Lattice
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./../../../../src/lmp_serial -in in.spin.nvt_spin
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in="$(grep -n Step log.lammps | awk -F ':' '{print $1}')"
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en="$(grep -n Loop log.lammps | awk -F ':' '{print $1}')"
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in="$(echo "$in+1" | bc -l)"
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en="$(echo "$en-$in" | bc -l)"
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tail -n +$in log.lammps | head -n $en > res_nvt_spin.dat
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# compute NVT Lattice -> Spin
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./../../../../src/lmp_serial -in in.spin.nvt_lattice
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in="$(grep -n Step log.lammps | awk -F ':' '{print $1}')"
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en="$(grep -n Loop log.lammps | awk -F ':' '{print $1}')"
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in="$(echo "$in+1" | bc -l)"
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en="$(echo "$en-$in" | bc -l)"
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tail -n +$in log.lammps | head -n $en > res_nvt_lattice.dat
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# plot results
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python3 plot_nvt.py res_nvt_spin.dat res_nvt_lattice.dat
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@ -48,7 +48,6 @@ ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) :
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vector_flag = 1;
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size_vector = 6;
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extvector = 0;
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// npairs = npairspin = 0;
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// initialize the magnetic interaction flags
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@ -180,15 +179,11 @@ void ComputeSpin::compute_vector()
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mag[0] += sp[i][0];
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mag[1] += sp[i][1];
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mag[2] += sp[i][2];
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// magenergy -= (sp[i][0]*fm[i][0] + sp[i][1]*fm[i][1] + sp[i][2]*fm[i][2]);
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// update magnetic precession energies
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if (precession_spin_flag) {
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magenergy += lockprecessionspin->emag[i];
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// magenergy -= lockprecessionspin->compute_zeeman_energy(sp[i]);
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// magenergy -= lockprecessionspin->compute_anisotropy_energy(sp[i]);
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// magenergy -= lockprecessionspin->compute_cubic_energy(sp[i]);
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}
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// update magnetic pair interactions
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@ -222,13 +217,13 @@ void ComputeSpin::compute_vector()
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magtot[2] *= scale;
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magtot[3] = sqrt((magtot[0]*magtot[0])+(magtot[1]*magtot[1])+(magtot[2]*magtot[2]));
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spintemperature = hbar*tempnumtot;
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spintemperature /= (2.0*kb*tempdenomtot);
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// spintemperature /= (2.0*kb*tempdenomtot);
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spintemperature /= (kb*tempdenomtot);
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vector[0] = magtot[0];
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vector[1] = magtot[1];
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vector[2] = magtot[2];
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vector[3] = magtot[3];
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// vector[4] = magenergytot*hbar;
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vector[4] = magenergytot;
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vector[5] = spintemperature;
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@ -155,8 +155,6 @@ FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lm
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FixPrecessionSpin::~FixPrecessionSpin()
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{
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delete [] magstr;
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// test emag list storing mag energies
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memory->destroy(emag);
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}
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@ -217,7 +215,6 @@ void FixPrecessionSpin::init()
|
|||
|
||||
if (varflag == CONSTANT) set_magneticprecession();
|
||||
|
||||
// test emag list storing mag energies
|
||||
// init. size of energy stacking lists
|
||||
|
||||
nlocal_max = atom->nlocal;
|
||||
|
|
@ -263,8 +260,8 @@ void FixPrecessionSpin::post_force(int /* vflag */)
|
|||
const int nlocal = atom->nlocal;
|
||||
double spi[4], fmi[3], epreci;
|
||||
|
||||
// test emag list storing mag energies
|
||||
// checking size of emag
|
||||
|
||||
if (nlocal_max < nlocal) { // grow emag lists if necessary
|
||||
nlocal_max = nlocal;
|
||||
memory->grow(emag,nlocal_max,"pair/spin:emag");
|
||||
|
|
@ -273,10 +270,7 @@ void FixPrecessionSpin::post_force(int /* vflag */)
|
|||
eflag = 0;
|
||||
eprec = 0.0;
|
||||
for (int i = 0; i < nlocal; i++) {
|
||||
|
||||
// test emag list storing mag energies
|
||||
emag[i] = 0.0;
|
||||
|
||||
if (mask[i] & groupbit) {
|
||||
epreci = 0.0;
|
||||
spi[0] = sp[i][0];
|
||||
|
|
|
|||
|
|
@ -57,8 +57,9 @@ class FixPrecessionSpin : public Fix {
|
|||
void compute_cubic(double *, double *);
|
||||
double compute_cubic_energy(double *);
|
||||
|
||||
// test emag list storing mag energies
|
||||
int nlocal_max; // max value of nlocal (for size of lists)
|
||||
// storing magnetic energies
|
||||
|
||||
int nlocal_max; // max nlocal (for list size)
|
||||
double *emag; // energy list
|
||||
|
||||
protected:
|
||||
|
|
|
|||
|
|
@ -99,7 +99,6 @@ void PairSpin::init_style()
|
|||
if (ifix >=0)
|
||||
lattice_flag = ((FixNVESpin *) modify->fix[ifix])->lattice_flag;
|
||||
|
||||
// test emag list storing mag energies
|
||||
// init. size of energy stacking lists
|
||||
|
||||
nlocal_max = atom->nlocal;
|
||||
|
|
|
|||
|
|
@ -32,8 +32,9 @@ friend class FixNVESpin;
|
|||
virtual void compute(int, int) {}
|
||||
virtual void compute_single_pair(int, double *) {}
|
||||
|
||||
// test emag list storing mag energies
|
||||
int nlocal_max; // max value of nlocal (for size of lists)
|
||||
// storing magnetic energies
|
||||
|
||||
int nlocal_max; // max nlocal (for list size)
|
||||
double *emag; // energy list
|
||||
|
||||
protected:
|
||||
|
|
|
|||
|
|
@ -64,8 +64,6 @@ PairSpinDipoleCut::~PairSpinDipoleCut()
|
|||
memory->destroy(setflag);
|
||||
memory->destroy(cut_spin_long);
|
||||
memory->destroy(cutsq);
|
||||
|
||||
// test emag list storing mag energies
|
||||
memory->destroy(emag);
|
||||
}
|
||||
}
|
||||
|
|
@ -188,8 +186,8 @@ void PairSpinDipoleCut::compute(int eflag, int vflag)
|
|||
numneigh = list->numneigh;
|
||||
firstneigh = list->firstneigh;
|
||||
|
||||
// test emag list storing mag energies
|
||||
// checking size of emag
|
||||
|
||||
if (nlocal_max < nlocal) { // grow emag lists if necessary
|
||||
nlocal_max = nlocal;
|
||||
memory->grow(emag,nlocal_max,"pair/spin:emag");
|
||||
|
|
@ -209,6 +207,7 @@ void PairSpinDipoleCut::compute(int eflag, int vflag)
|
|||
spi[1] = sp[i][1];
|
||||
spi[2] = sp[i][2];
|
||||
spi[3] = sp[i][3];
|
||||
emag[i] = 0.0;
|
||||
itype = type[i];
|
||||
|
||||
for (jj = 0; jj < jnum; jj++) {
|
||||
|
|
@ -262,7 +261,9 @@ void PairSpinDipoleCut::compute(int eflag, int vflag)
|
|||
if (eflag) {
|
||||
if (rsq <= local_cut2) {
|
||||
evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
|
||||
evdwl *= 0.5*hbar;
|
||||
// evdwl *= 0.5*hbar;
|
||||
evdwl *= hbar;
|
||||
emag[i] += evdwl;
|
||||
}
|
||||
} else evdwl = 0.0;
|
||||
|
||||
|
|
|
|||
|
|
@ -69,8 +69,6 @@ PairSpinDipoleLong::~PairSpinDipoleLong()
|
|||
memory->destroy(setflag);
|
||||
memory->destroy(cut_spin_long);
|
||||
memory->destroy(cutsq);
|
||||
|
||||
// test emag list storing mag energies
|
||||
memory->destroy(emag);
|
||||
}
|
||||
}
|
||||
|
|
@ -215,8 +213,8 @@ void PairSpinDipoleLong::compute(int eflag, int vflag)
|
|||
numneigh = list->numneigh;
|
||||
firstneigh = list->firstneigh;
|
||||
|
||||
// test emag list storing mag energies
|
||||
// checking size of emag
|
||||
|
||||
if (nlocal_max < nlocal) { // grow emag lists if necessary
|
||||
nlocal_max = nlocal;
|
||||
memory->grow(emag,nlocal_max,"pair/spin:emag");
|
||||
|
|
@ -242,8 +240,6 @@ void PairSpinDipoleLong::compute(int eflag, int vflag)
|
|||
spi[1] = sp[i][1];
|
||||
spi[2] = sp[i][2];
|
||||
spi[3] = sp[i][3];
|
||||
|
||||
// test emag list storing mag energies
|
||||
emag[i] = 0.0;
|
||||
|
||||
for (jj = 0; jj < jnum; jj++) {
|
||||
|
|
@ -309,7 +305,8 @@ void PairSpinDipoleLong::compute(int eflag, int vflag)
|
|||
if (eflag) {
|
||||
if (rsq <= local_cut2) {
|
||||
evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
|
||||
evdwl *= 0.5*hbar;
|
||||
// evdwl *= 0.5*hbar;
|
||||
evdwl *= hbar;
|
||||
emag[i] += evdwl;
|
||||
}
|
||||
} else evdwl = 0.0;
|
||||
|
|
|
|||
|
|
@ -53,8 +53,6 @@ PairSpinDmi::~PairSpinDmi()
|
|||
memory->destroy(vmech_dmy);
|
||||
memory->destroy(vmech_dmz);
|
||||
memory->destroy(cutsq);
|
||||
|
||||
// test emag list storing mag energies
|
||||
memory->destroy(emag);
|
||||
}
|
||||
}
|
||||
|
|
@ -194,8 +192,8 @@ void PairSpinDmi::compute(int eflag, int vflag)
|
|||
numneigh = list->numneigh;
|
||||
firstneigh = list->firstneigh;
|
||||
|
||||
// test emag list storing mag energies
|
||||
// checking size of emag
|
||||
|
||||
if (nlocal_max < nlocal) { // grow emag lists if necessary
|
||||
nlocal_max = nlocal;
|
||||
memory->grow(emag,nlocal_max,"pair/spin:emag");
|
||||
|
|
@ -216,8 +214,6 @@ void PairSpinDmi::compute(int eflag, int vflag)
|
|||
spi[0] = sp[i][0];
|
||||
spi[1] = sp[i][1];
|
||||
spi[2] = sp[i][2];
|
||||
|
||||
// test emag list storing mag energies
|
||||
emag[i] = 0.0;
|
||||
|
||||
// loop on neighbors
|
||||
|
|
@ -271,7 +267,8 @@ void PairSpinDmi::compute(int eflag, int vflag)
|
|||
|
||||
if (eflag) {
|
||||
evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
|
||||
evdwl *= 0.5*hbar;
|
||||
// evdwl *= 0.5*hbar;
|
||||
evdwl *= hbar;
|
||||
emag[i] += evdwl;
|
||||
} else evdwl = 0.0;
|
||||
|
||||
|
|
|
|||
|
|
@ -50,8 +50,6 @@ PairSpinExchange::~PairSpinExchange()
|
|||
memory->destroy(J2);
|
||||
memory->destroy(J3);
|
||||
memory->destroy(cutsq); // to be implemented
|
||||
|
||||
// test emag list storing mag energies
|
||||
memory->destroy(emag);
|
||||
}
|
||||
}
|
||||
|
|
@ -179,9 +177,9 @@ void PairSpinExchange::compute(int eflag, int vflag)
|
|||
numneigh = list->numneigh;
|
||||
firstneigh = list->firstneigh;
|
||||
|
||||
// test emag list storing mag energies
|
||||
// checking size of emag
|
||||
if (nlocal_max < nlocal) { // grow emag lists if necessary
|
||||
|
||||
if (nlocal_max < nlocal) { // grow emag lists if necessary
|
||||
nlocal_max = nlocal;
|
||||
memory->grow(emag,nlocal_max,"pair/spin:emag");
|
||||
}
|
||||
|
|
@ -201,8 +199,6 @@ void PairSpinExchange::compute(int eflag, int vflag)
|
|||
spi[0] = sp[i][0];
|
||||
spi[1] = sp[i][1];
|
||||
spi[2] = sp[i][2];
|
||||
|
||||
// test emag list storing mag energies
|
||||
emag[i] = 0.0;
|
||||
|
||||
// loop on neighbors
|
||||
|
|
@ -255,12 +251,9 @@ void PairSpinExchange::compute(int eflag, int vflag)
|
|||
|
||||
if (eflag) {
|
||||
evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
|
||||
evdwl *= 0.5*hbar;
|
||||
// printf("test ex energy: %g \n",evdwl);
|
||||
// evdwl = -0.5*compute_energy(i,j,rsq,spi,spj);
|
||||
// printf("test ex energy: %g \n",evdwl);
|
||||
// evdwl *= 0.5*hbar;
|
||||
evdwl *= hbar;
|
||||
emag[i] += evdwl;
|
||||
// evdwl *= hbar;
|
||||
} else evdwl = 0.0;
|
||||
|
||||
if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
|
||||
|
|
|
|||
|
|
@ -51,8 +51,6 @@ PairSpinMagelec::~PairSpinMagelec()
|
|||
memory->destroy(v_mey);
|
||||
memory->destroy(v_mez);
|
||||
memory->destroy(cutsq); // to be deteled
|
||||
|
||||
// test emag list storing mag energies
|
||||
memory->destroy(emag);
|
||||
}
|
||||
}
|
||||
|
|
@ -188,8 +186,8 @@ void PairSpinMagelec::compute(int eflag, int vflag)
|
|||
numneigh = list->numneigh;
|
||||
firstneigh = list->firstneigh;
|
||||
|
||||
// test emag list storing mag energies
|
||||
// checking size of emag
|
||||
|
||||
if (nlocal_max < nlocal) { // grow emag lists if necessary
|
||||
nlocal_max = nlocal;
|
||||
memory->grow(emag,nlocal_max,"pair/spin:emag");
|
||||
|
|
@ -210,8 +208,6 @@ void PairSpinMagelec::compute(int eflag, int vflag)
|
|||
spi[0] = sp[i][0];
|
||||
spi[1] = sp[i][1];
|
||||
spi[2] = sp[i][2];
|
||||
|
||||
// test emag list storing mag energies
|
||||
emag[i] = 0.0;
|
||||
|
||||
// loop on neighbors
|
||||
|
|
@ -264,7 +260,8 @@ void PairSpinMagelec::compute(int eflag, int vflag)
|
|||
|
||||
if (eflag) {
|
||||
evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
|
||||
evdwl *= 0.5*hbar;
|
||||
// evdwl *= 0.5*hbar;
|
||||
evdwl *= hbar;
|
||||
emag[i] += evdwl;
|
||||
} else evdwl = 0.0;
|
||||
|
||||
|
|
|
|||
|
|
@ -54,8 +54,6 @@ PairSpinNeel::~PairSpinNeel()
|
|||
memory->destroy(q2);
|
||||
memory->destroy(q3);
|
||||
memory->destroy(cutsq); // to be deleted
|
||||
|
||||
// test emag list storing mag energies
|
||||
memory->destroy(emag);
|
||||
}
|
||||
}
|
||||
|
|
@ -193,8 +191,8 @@ void PairSpinNeel::compute(int eflag, int vflag)
|
|||
numneigh = list->numneigh;
|
||||
firstneigh = list->firstneigh;
|
||||
|
||||
// test emag list storing mag energies
|
||||
// checking size of emag
|
||||
|
||||
if (nlocal_max < nlocal) { // grow emag lists if necessary
|
||||
nlocal_max = nlocal;
|
||||
memory->grow(emag,nlocal_max,"pair/spin:emag");
|
||||
|
|
@ -215,8 +213,6 @@ void PairSpinNeel::compute(int eflag, int vflag)
|
|||
spi[0] = sp[i][0];
|
||||
spi[1] = sp[i][1];
|
||||
spi[2] = sp[i][2];
|
||||
|
||||
// test emag list storing mag energies
|
||||
emag[i] = 0.0;
|
||||
|
||||
// loop on neighbors
|
||||
|
|
@ -272,9 +268,9 @@ void PairSpinNeel::compute(int eflag, int vflag)
|
|||
}
|
||||
|
||||
if (eflag) {
|
||||
// evdwl = (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
|
||||
evdwl = compute_neel_energy(i,j,rsq,eij,spi,spj);
|
||||
evdwl *= 0.5*hbar;
|
||||
// evdwl *= 0.5*hbar;
|
||||
evdwl *= hbar;
|
||||
emag[i] += evdwl;
|
||||
} else evdwl = 0.0;
|
||||
|
||||
|
|
|
|||
|
|
@ -902,13 +902,13 @@ double Min::fnorm_inf()
|
|||
|
||||
double local_norm_inf = 0.0;
|
||||
for (i = 0; i < nvec; i++)
|
||||
local_norm_inf = MAX(fabs(fvec[i]),local_norm_inf);
|
||||
local_norm_inf = MAX(fvec[i]*fvec[i],local_norm_inf);
|
||||
if (nextra_atom) {
|
||||
for (int m = 0; m < nextra_atom; m++) {
|
||||
fatom = fextra_atom[m];
|
||||
n = extra_nlen[m];
|
||||
for (i = 0; i < n; i++)
|
||||
local_norm_inf = MAX(fabs(fatom[i]),local_norm_inf);
|
||||
local_norm_inf = MAX(fatom[i]*fatom[i],local_norm_inf);
|
||||
}
|
||||
}
|
||||
|
||||
|
|
@ -917,7 +917,7 @@ double Min::fnorm_inf()
|
|||
|
||||
if (nextra_global)
|
||||
for (i = 0; i < nextra_global; i++)
|
||||
norm_inf = MAX(fabs(fextra[i]),norm_inf);
|
||||
norm_inf = MAX(fextra[i]*fextra[i],norm_inf);
|
||||
|
||||
return norm_inf;
|
||||
}
|
||||
|
|
|
|||
Loading…
Reference in New Issue