diff --git a/examples/BORN_MATRIX/Analytical/born.out b/examples/BORN_MATRIX/Analytical/born.out new file mode 100644 index 0000000000..e018fd90cf --- /dev/null +++ b/examples/BORN_MATRIX/Analytical/born.out @@ -0,0 +1,3 @@ +# Time-averaged data for fix CB +# TimeStep c_born[1] c_born[2] c_born[3] c_born[4] c_born[5] c_born[6] c_born[7] c_born[8] c_born[9] c_born[10] c_born[11] c_born[12] c_born[13] c_born[14] c_born[15] c_born[16] c_born[17] c_born[18] c_born[19] c_born[20] c_born[21] +100000 9577.85 9573.68 9585.15 5337.63 5342.81 5336.15 5336.15 5342.81 -9.85484 -4.88876 -2.9626 5337.63 12.6266 0.945491 0.397088 4.06348 4.42366 3.62678 3.62678 0.945491 -9.85484 diff --git a/examples/BORN_MATRIX/Analytical/born_matrix.out b/examples/BORN_MATRIX/Analytical/born_matrix.out new file mode 100644 index 0000000000..e6854d7bfe --- /dev/null +++ b/examples/BORN_MATRIX/Analytical/born_matrix.out @@ -0,0 +1,7 @@ +# Cij Matrix from post process computation + 3.36316 1.87373 1.87607 -0.00346 -0.00172 -0.00104 + 1.87373 3.36170 1.87425 0.00443 0.00033 0.00014 + 1.87607 1.87425 3.36573 0.00143 0.00155 0.00127 +-0.00346 0.00443 0.00143 1.87425 0.00127 0.00033 +-0.00172 0.00033 0.00155 0.00127 1.87607 -0.00346 +-0.00104 0.00014 0.00127 0.00033 -0.00346 1.87373 diff --git a/examples/BORN_MATRIX/Analytical/compute_born.py b/examples/BORN_MATRIX/Analytical/compute_born.py new file mode 100644 index 0000000000..0f3265faeb --- /dev/null +++ b/examples/BORN_MATRIX/Analytical/compute_born.py @@ -0,0 +1,118 @@ +#!/usr/bin/env python3 +# -*- coding: utf-8 -*- + +import sys +import numpy as np + +def reduce_Born(Cf): + C = np.zeros((6,6), dtype=np.float64) + C[0,0] = Cf[0] + C[1,1] = Cf[1] + C[2,2] = Cf[2] + C[3,3] = Cf[3] + C[4,4] = Cf[4] + C[5,5] = Cf[5] + C[0,1] = Cf[6] + C[0,2] = Cf[7] + C[0,3] = Cf[8] + C[0,4] = Cf[9] + C[0,5] = Cf[10] + C[1,2] = Cf[11] + C[1,3] = Cf[12] + C[1,4] = Cf[13] + C[1,5] = Cf[14] + C[2,3] = Cf[15] + C[2,4] = Cf[16] + C[2,5] = Cf[17] + C[3,4] = Cf[18] + C[3,5] = Cf[19] + C[4,5] = Cf[20] + C = np.where(C,C,C.T) + return C + +def compute_delta(): + D = np.zeros((3,3,3,3)) + for a in range(3): + for b in range(3): + for m in range(3): + for n in range(3): + D[a,b,m,n] = (a==m)*(b==n) + (a==n)*(b==m) + d = np.zeros((6,6)) + d[0,0] = D[0,0,0,0] + d[1,1] = D[1,1,1,1] + d[2,2] = D[2,2,2,2] + d[3,3] = D[1,2,1,2] + d[4,4] = D[0,2,0,2] + d[5,5] = D[0,1,0,1] + d[0,1] = D[0,0,1,1] + d[0,2] = D[0,0,2,2] + d[0,3] = D[0,0,1,2] + d[0,4] = D[0,0,0,2] + d[0,5] = D[0,0,0,1] + d[1,2] = D[1,1,2,2] + d[1,3] = D[1,1,1,2] + d[1,4] = D[1,1,0,2] + d[1,5] = D[1,1,0,1] + d[2,3] = D[2,2,1,2] + d[2,4] = D[2,2,0,2] + d[2,5] = D[2,2,0,1] + d[3,4] = D[1,2,0,2] + d[3,5] = D[1,2,0,1] + d[4,5] = D[0,2,0,1] + d = np.where(d,d,d.T) + return d + + +def write_matrix(C, filename): + with open(filename, 'w') as f: + f.write("# Cij Matrix from post process computation\n") + for i in C: + f.write("{:8.5f} {:8.5f} {:8.5f} {:8.5f} {:8.5f} {:8.5f}\n".format( + i[0]*10**-9, i[1]*10**-9, i[2]*10**-9, i[3]*10**-9, i[4]*10**-9, i[5]*10**-9, + ) + ) + return + +def main(): + + N = 500 + vol = 27.047271**3 * 10**-30 # m^3 + T = 60 # K + kb = 1.380649 * 10**-23 # J/K + kbT = T*kb # J + kcalmol2J = 4183.9954/(6.022*10**23) + + born = np.loadtxt('born.out') + stre = np.loadtxt('vir.out') + stre[:, 1:] = -stre[:, 1:]*101325 # -> Pa + try: + mean_born = np.mean(born[:, 1:], axis=0) + except IndexError: + mean_born = born[1:] + + CB = kcalmol2J/vol*reduce_Born(mean_born) # -> J/m^3=Pa + Cs = vol/kbT*np.cov(stre[:,1:].T) + Ct = N*kbT/vol * compute_delta() + C = CB - Cs + Ct + write_matrix(CB, 'born_matrix.out') + write_matrix(Cs, 'stre_matrix.out') + write_matrix(Ct, 'temp_matrix.out') + write_matrix(C, 'full_matrix.out') + C11 = np.mean([C[0,0], C[1,1], C[2,2]]) * 10**-9 + C12 = np.mean([C[0,1], C[0,2], C[1,2]]) * 10**-9 + C44 = np.mean([C[3,3], C[4,4], C[5,5]]) * 10**-9 + eC11 = np.std([C[0,0], C[1,1], C[2,2]]) * 10**-9 + eC12 = np.std([C[0,1], C[0,2], C[1,2]]) * 10**-9 + eC44 = np.std([C[3,3], C[4,4], C[5,5]]) * 10**-9 + print(C*10**-9) + print("C11 = {:f} ± {:f}; C12 = {:f} ± {:f}; C44 = {:f} ± {:f}".format(C11, eC11, C12, eC12, C44, eC44)) + + return + + +if __name__ == "__main__": + try: + main() + except KeyboardInterrupt: + raise SystemExit("User interruption.") + diff --git a/examples/BORN_MATRIX/Analytical/full_matrix.out b/examples/BORN_MATRIX/Analytical/full_matrix.out new file mode 100644 index 0000000000..7eb4f6f540 --- /dev/null +++ b/examples/BORN_MATRIX/Analytical/full_matrix.out @@ -0,0 +1,7 @@ +# Cij Matrix from post process computation + 2.18161 1.13726 1.16596 -0.01607 -0.02637 0.00291 + 1.13726 2.20242 1.16714 0.00386 -0.05820 0.02644 + 1.16596 1.16714 2.24704 -0.00354 -0.00368 0.02714 +-0.01607 0.00386 -0.00354 1.43706 0.00210 0.01003 +-0.02637 -0.05820 -0.00368 0.00210 1.37530 0.01401 + 0.00291 0.02644 0.02714 0.01003 0.01401 1.42403 diff --git a/examples/BORN_MATRIX/Analytical/in.ljcov b/examples/BORN_MATRIX/Analytical/in.ljcov new file mode 100644 index 0000000000..acf0f03de6 --- /dev/null +++ b/examples/BORN_MATRIX/Analytical/in.ljcov @@ -0,0 +1,154 @@ +# Numerical difference calculation +# of Born matrix + +# Note that because of cubic symmetry and central forces, we have: +# C11, pure axial == positive mean value: 1,2,3 +# C44==C23, pure shear == positive mean value, exactly match in pairs: (4,12),(5,8),(6,7) +# C14==C56, shear/axial(normal) == zero mean, exactly match in pairs: (9,21),(14,20),(18,19) +# C15, shear/axial(in-plane) == zero mean: 10,11,13,15,16,17 + +# adjustable parameters + +units real +variable nsteps index 100000 # length of run +variable nthermo index 1000 # thermo output interval +variable nlat equal 5 # size of box +variable T equal 60. # Temperature in K +variable rho equal 5.405 # Lattice spacing in A + +atom_style atomic + +lattice fcc ${rho} +region box block 0 ${nlat} 0 ${nlat} 0 ${nlat} +create_box 1 box +create_atoms 1 box + +mass * 39.948 + +velocity all create ${T} 87287 loop geom +velocity all zero linear + +pair_style lj/cut 12. +pair_coeff 1 1 0.238067 3.405 + +neighbor 0.0 bin +neigh_modify every 1 delay 0 check no + +variable vol equal vol +thermo 100 +fix aL all ave/time 1 1 1 v_vol ave running +fix NPT all npt temp $T $T 100 aniso 1. 1. 1000 fixedpoint 0. 0. 0. + +run 20000 + +unfix NPT + +variable newL equal "f_aL^(1./3.)" +change_box all x final 0 ${newL} y final 0. ${newL} z final 0. ${newL} remap units box + +unfix aL + +reset_timestep 0 + +# Conversion variables +variable kb equal 1.38065e-23 # J/K +variable Myvol equal "vol*10^-30" # Volume in m^3 +variable kbt equal "v_kb*v_T" +variable Nat equal atoms +variable Rhokbt equal "v_kbt*v_Nat/v_Myvol" +variable at2Pa equal 101325 +variable kcalmol2J equal "4183.9954/(6.022e23)" +variable C1 equal "v_kcalmol2J/v_Myvol" # Convert Cb from energy to pressure units +variable C2 equal "v_Myvol/v_kbt" # Factor for Cfl terms +variable Pa2GPa equal 1e-9 + +# Born compute giving terms +compute born all born/matrix +# The six virial stress component to compute +compute VIR all pressure NULL virial +variable s1 equal "-c_VIR[1]*v_at2Pa" +variable s2 equal "-c_VIR[2]*v_at2Pa" +variable s3 equal "-c_VIR[3]*v_at2Pa" +variable s6 equal "-c_VIR[4]*v_at2Pa" +variable s5 equal "-c_VIR[5]*v_at2Pa" +variable s4 equal "-c_VIR[6]*v_at2Pa" +variable press equal press + + +# Average of Born term and vector to store stress +# for post processing +fix CB all ave/time 1 ${nthermo} ${nthermo} c_born[*] ave running file born.out overwrite +fix CPR all ave/time 1 1 1 c_VIR[*] file vir.out +fix APR all ave/time 1 1 1 v_press ave running +fix VEC all vector 1 v_s1 v_s2 v_s3 v_s4 v_s5 v_s6 + +thermo ${nthermo} +thermo_style custom step temp press f_APR c_born[1] f_CB[1] c_born[12] f_CB[12] c_born[4] f_CB[4] +thermo_modify line multi + +fix 1 all nvt temp $T $T 100 + +run ${nsteps} + +# Compute vector averages +# Note the indice switch. +# LAMMPS convention is NOT the Voigt notation. +variable aves1 equal "ave(f_VEC[1])" +variable aves2 equal "ave(f_VEC[2])" +variable aves3 equal "ave(f_VEC[3])" +variable aves4 equal "ave(f_VEC[6])" +variable aves5 equal "ave(f_VEC[5])" +variable aves6 equal "ave(f_VEC[4])" + +# Computing the covariance through the - +# is numerically instable. Here we go through the <(s-)^2> +# definition. + +# Computing difference relative to average values +variable ds1 vector "f_VEC[1]-v_aves1" +variable ds2 vector "f_VEC[2]-v_aves2" +variable ds3 vector "f_VEC[3]-v_aves3" +variable ds4 vector "f_VEC[4]-v_aves4" +variable ds5 vector "f_VEC[5]-v_aves5" +variable ds6 vector "f_VEC[6]-v_aves6" + +# Squaring and averaging +variable dds1 vector "v_ds1*v_ds1" +variable dds2 vector "v_ds2*v_ds2" +variable dds3 vector "v_ds3*v_ds3" +variable vars1 equal "ave(v_dds1)" +variable vars2 equal "ave(v_dds2)" +variable vars3 equal "ave(v_dds3)" +variable C11 equal "v_Pa2GPa*(v_C1*f_CB[1] - v_C2*v_vars1 + 2*v_Rhokbt)" +variable C22 equal "v_Pa2GPa*(v_C1*f_CB[2] - v_C2*v_vars2 + 2*v_Rhokbt)" +variable C33 equal "v_Pa2GPa*(v_C1*f_CB[3] - v_C2*v_vars3 + 2*v_Rhokbt)" + +variable dds12 vector "v_ds1*v_ds2" +variable dds13 vector "v_ds1*v_ds3" +variable dds23 vector "v_ds2*v_ds3" +variable vars12 equal "ave(v_dds12)" +variable vars13 equal "ave(v_dds13)" +variable vars23 equal "ave(v_dds23)" +variable C12 equal "v_Pa2GPa*(v_C1*f_CB[7] - v_C2*v_vars12)" +variable C13 equal "v_Pa2GPa*(v_C1*f_CB[8] - v_C2*v_vars13)" +variable C23 equal "v_Pa2GPa*(v_C1*f_CB[12] - v_C2*v_vars23)" + +variable dds4 vector "v_ds4*v_ds4" +variable dds5 vector "v_ds5*v_ds5" +variable dds6 vector "v_ds6*v_ds6" +variable vars4 equal "ave(v_dds4)" +variable vars5 equal "ave(v_dds5)" +variable vars6 equal "ave(v_dds6)" +variable C44 equal "v_Pa2GPa*(v_C1*f_CB[4] - v_C2*v_vars4 + v_Rhokbt)" +variable C55 equal "v_Pa2GPa*(v_C1*f_CB[5] - v_C2*v_vars5 + v_Rhokbt)" +variable C66 equal "v_Pa2GPa*(v_C1*f_CB[6] - v_C2*v_vars6 + v_Rhokbt)" + +variable aC11 equal "(v_C11 + v_C22 + v_C33)/3." +variable aC12 equal "(v_C12 + v_C13 + v_C23)/3." +variable aC44 equal "(v_C44 + v_C55 + v_C66)/3." + +print """ +C11 = ${aC11} +C12 = ${aC12} +C44 = ${aC44} +""" diff --git a/examples/BORN_MATRIX/Analytical/stre_matrix.out b/examples/BORN_MATRIX/Analytical/stre_matrix.out new file mode 100644 index 0000000000..94c620b646 --- /dev/null +++ b/examples/BORN_MATRIX/Analytical/stre_matrix.out @@ -0,0 +1,7 @@ +# Cij Matrix from post process computation + 1.22342 0.73647 0.71011 0.01261 0.02465 -0.00395 + 0.73647 1.20115 0.70711 0.00057 0.05854 -0.02630 + 0.71011 0.70711 1.16055 0.00497 0.00524 -0.02587 + 0.01261 0.00057 0.00497 0.45813 -0.00083 -0.00969 + 0.02465 0.05854 0.00524 -0.00083 0.52170 -0.01747 +-0.00395 -0.02630 -0.02587 -0.00969 -0.01747 0.47064 diff --git a/examples/BORN_MATRIX/Analytical/temp_matrix.out b/examples/BORN_MATRIX/Analytical/temp_matrix.out new file mode 100644 index 0000000000..62a734b707 --- /dev/null +++ b/examples/BORN_MATRIX/Analytical/temp_matrix.out @@ -0,0 +1,7 @@ +# Cij Matrix from post process computation + 0.04187 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.04187 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.04187 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.02093 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.02093 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.02093 diff --git a/examples/BORN_MATRIX/Analytical/vir.out b/examples/BORN_MATRIX/Analytical/vir.out new file mode 100644 index 0000000000..51c77ad8db --- /dev/null +++ b/examples/BORN_MATRIX/Analytical/vir.out @@ -0,0 +1,100003 @@ +# Time-averaged data for fix CPR +# TimeStep c_VIR[1] c_VIR[2] c_VIR[3] c_VIR[4] c_VIR[5] c_VIR[6] +0 -64.2526 -130.165 -225.508 4.94518 22.0495 -86.2162 +1 -64.0223 -129.528 -224.987 4.21777 22.2063 -86.5896 +2 -63.8297 -128.943 -224.491 3.51238 22.3614 -86.9498 +3 -63.6621 -128.325 -223.985 2.81885 22.5343 -87.3044 +4 -63.5233 -127.729 -223.524 2.10679 22.6978 -87.6674 +5 -63.4135 -127.133 -223.091 1.39915 22.8614 -88.0325 +6 -63.3522 -126.59 -222.687 0.699311 23.0185 -88.3831 +7 -63.2949 -126.069 -222.337 0.000299083 23.1865 -88.7211 +8 -63.2599 -125.538 -221.973 -0.674953 23.3767 -89.0669 +9 -63.25 -125.023 -221.608 -1.35928 23.5446 -89.4121 +10 -63.293 -124.49 -221.301 -2.05088 23.7234 -89.7433 +11 -63.3589 -124.02 -221.083 -2.73311 23.9002 -90.0807 +12 -63.4995 -123.557 -220.868 -3.39289 24.0791 -90.4007 +13 -63.625 -123.095 -220.639 -4.05211 24.2629 -90.7137 +14 -63.7631 -122.658 -220.456 -4.70192 24.4386 -91.0131 +15 -63.9567 -122.213 -220.299 -5.35044 24.6313 -91.3147 +16 -64.1942 -121.83 -220.185 -6.00289 24.8146 -91.6037 +17 -64.4585 -121.458 -220.076 -6.63816 24.9965 -91.8699 +18 -64.7246 -121.089 -220.006 -7.27948 25.1792 -92.1372 +19 -65.0197 -120.736 -219.945 -7.90243 25.3672 -92.393 +20 -65.3409 -120.383 -219.943 -8.52845 25.5496 -92.6427 +21 -65.6682 -120.042 -219.944 -9.14174 25.7434 -92.8714 +22 -66.0743 -119.751 -219.972 -9.7516 25.9241 -93.1019 +23 -66.4841 -119.49 -220.049 -10.3658 26.0847 -93.3166 +24 -66.9243 -119.205 -220.151 -10.9672 26.2698 -93.5185 +25 -67.3505 -118.92 -220.274 -11.5584 26.465 -93.7085 +26 -67.8549 -118.675 -220.422 -12.127 26.6556 -93.8851 +27 -68.3834 -118.442 -220.602 -12.7089 26.8434 -94.0513 +28 -68.9236 -118.224 -220.812 -13.2873 27.0177 -94.1973 +29 -69.4691 -118.033 -221.034 -13.8417 27.2058 -94.3297 +30 -70.0474 -117.852 -221.3 -14.4098 27.3921 -94.4503 +31 -70.6916 -117.69 -221.584 -14.974 27.5654 -94.5639 +32 -71.357 -117.539 -221.897 -15.5274 27.7289 -94.6613 +33 -72.0608 -117.402 -222.195 -16.0783 27.8866 -94.7303 +34 -72.7441 -117.274 -222.533 -16.6144 28.0542 -94.7675 +35 -73.4502 -117.173 -222.906 -17.1599 28.2153 -94.8058 +36 -74.2076 -117.09 -223.325 -17.6922 28.3658 -94.8482 +37 -74.908 -116.968 -223.685 -18.2089 28.5077 -94.8691 +38 -75.6699 -116.876 -224.105 -18.7092 28.6404 -94.8656 +39 -76.4467 -116.802 -224.55 -19.2278 28.7823 -94.8493 +40 -77.2554 -116.731 -225.024 -19.7478 28.9191 -94.816 +41 -78.1041 -116.663 -225.477 -20.2304 29.0533 -94.765 +42 -78.9741 -116.629 -225.987 -20.7273 29.1885 -94.6982 +43 -79.8191 -116.573 -226.478 -21.2045 29.3151 -94.5967 +44 -80.7232 -116.555 -226.998 -21.6795 29.4334 -94.4791 +45 -81.5949 -116.511 -227.526 -22.1443 29.5467 -94.3445 +46 -82.5076 -116.506 -228.055 -22.6025 29.6513 -94.1988 +47 -83.4329 -116.517 -228.602 -23.0577 29.7432 -94.0398 +48 -84.3428 -116.523 -229.132 -23.5051 29.8435 -93.8558 +49 -85.2466 -116.574 -229.675 -23.9384 29.9477 -93.6511 +50 -86.1494 -116.616 -230.227 -24.3746 30.0425 -93.4338 +51 -87.0883 -116.691 -230.756 -24.7953 30.1158 -93.2045 +52 -88.0263 -116.738 -231.316 -25.2156 30.2086 -92.9295 +53 -88.9705 -116.833 -231.895 -25.6156 30.2775 -92.6503 +54 -89.9264 -116.926 -232.462 -26.0145 30.3483 -92.3438 +55 -90.8566 -116.981 -233.045 -26.4169 30.3852 -92.0218 +56 -91.7989 -117.072 -233.594 -26.8021 30.4191 -91.689 +57 -92.7632 -117.157 -234.116 -27.1819 30.4432 -91.3335 +58 -93.7173 -117.268 -234.639 -27.547 30.4618 -90.9585 +59 -94.6522 -117.371 -235.186 -27.9079 30.4795 -90.5559 +60 -95.5927 -117.469 -235.692 -28.2758 30.4817 -90.1326 +61 -96.5042 -117.56 -236.213 -28.6229 30.4738 -89.6933 +62 -97.4451 -117.677 -236.728 -28.9675 30.4571 -89.2554 +63 -98.3712 -117.821 -237.206 -29.295 30.4083 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-83.837 10.1135 -0.805287 79.3133 +100000 -140.223 -125.371 -85.106 9.84616 -1.77492 78.8394 diff --git a/examples/BORN_MATRIX/Numdiff/born.out b/examples/BORN_MATRIX/Numdiff/born.out new file mode 100644 index 0000000000..4c7dacbb7b --- /dev/null +++ b/examples/BORN_MATRIX/Numdiff/born.out @@ -0,0 +1,3 @@ +# Time-averaged data for fix CB +# TimeStep c_born[1] c_born[2] c_born[3] c_born[4] c_born[5] c_born[6] c_born[7] c_born[8] c_born[9] c_born[10] c_born[11] c_born[12] c_born[13] c_born[14] c_born[15] c_born[16] c_born[17] c_born[18] c_born[19] c_born[20] c_born[21] +100000 9564.72 9600.27 9617.45 5363.27 5360.5 5353.08 5322.45 5329.46 6.62317 6.21194 -5.09248 5333.63 3.19349 2.42725 -0.188514 -1.65451 1.07531 -1.6134 -1.10109 1.86461 6.88031 diff --git a/examples/BORN_MATRIX/Numdiff/born_matrix.out b/examples/BORN_MATRIX/Numdiff/born_matrix.out new file mode 100644 index 0000000000..01c74114f8 --- /dev/null +++ b/examples/BORN_MATRIX/Numdiff/born_matrix.out @@ -0,0 +1,7 @@ +# Cij Matrix from post process computation + 3.35855 1.86892 1.87139 0.00233 0.00218 -0.00179 + 1.86892 3.37104 1.87285 0.00112 0.00085 -0.00007 + 1.87139 1.87285 3.37707 -0.00058 0.00038 -0.00057 + 0.00233 0.00112 -0.00058 1.88326 -0.00039 0.00065 + 0.00218 0.00085 0.00038 -0.00039 1.88229 0.00242 +-0.00179 -0.00007 -0.00057 0.00065 0.00242 1.87968 diff --git a/examples/BORN_MATRIX/Numdiff/compute_born.py b/examples/BORN_MATRIX/Numdiff/compute_born.py new file mode 100644 index 0000000000..0f3265faeb --- /dev/null +++ b/examples/BORN_MATRIX/Numdiff/compute_born.py @@ -0,0 +1,118 @@ +#!/usr/bin/env python3 +# -*- coding: utf-8 -*- + +import sys +import numpy as np + +def reduce_Born(Cf): + C = np.zeros((6,6), dtype=np.float64) + C[0,0] = Cf[0] + C[1,1] = Cf[1] + C[2,2] = Cf[2] + C[3,3] = Cf[3] + C[4,4] = Cf[4] + C[5,5] = Cf[5] + C[0,1] = Cf[6] + C[0,2] = Cf[7] + C[0,3] = Cf[8] + C[0,4] = Cf[9] + C[0,5] = Cf[10] + C[1,2] = Cf[11] + C[1,3] = Cf[12] + C[1,4] = Cf[13] + C[1,5] = Cf[14] + C[2,3] = Cf[15] + C[2,4] = Cf[16] + C[2,5] = Cf[17] + C[3,4] = Cf[18] + C[3,5] = Cf[19] + C[4,5] = Cf[20] + C = np.where(C,C,C.T) + return C + +def compute_delta(): + D = np.zeros((3,3,3,3)) + for a in range(3): + for b in range(3): + for m in range(3): + for n in range(3): + D[a,b,m,n] = (a==m)*(b==n) + (a==n)*(b==m) + d = np.zeros((6,6)) + d[0,0] = D[0,0,0,0] + d[1,1] = D[1,1,1,1] + d[2,2] = D[2,2,2,2] + d[3,3] = D[1,2,1,2] + d[4,4] = D[0,2,0,2] + d[5,5] = D[0,1,0,1] + d[0,1] = D[0,0,1,1] + d[0,2] = D[0,0,2,2] + d[0,3] = D[0,0,1,2] + d[0,4] = D[0,0,0,2] + d[0,5] = D[0,0,0,1] + d[1,2] = D[1,1,2,2] + d[1,3] = D[1,1,1,2] + d[1,4] = D[1,1,0,2] + d[1,5] = D[1,1,0,1] + d[2,3] = D[2,2,1,2] + d[2,4] = D[2,2,0,2] + d[2,5] = D[2,2,0,1] + d[3,4] = D[1,2,0,2] + d[3,5] = D[1,2,0,1] + d[4,5] = D[0,2,0,1] + d = np.where(d,d,d.T) + return d + + +def write_matrix(C, filename): + with open(filename, 'w') as f: + f.write("# Cij Matrix from post process computation\n") + for i in C: + f.write("{:8.5f} {:8.5f} {:8.5f} {:8.5f} {:8.5f} {:8.5f}\n".format( + i[0]*10**-9, i[1]*10**-9, i[2]*10**-9, i[3]*10**-9, i[4]*10**-9, i[5]*10**-9, + ) + ) + return + +def main(): + + N = 500 + vol = 27.047271**3 * 10**-30 # m^3 + T = 60 # K + kb = 1.380649 * 10**-23 # J/K + kbT = T*kb # J + kcalmol2J = 4183.9954/(6.022*10**23) + + born = np.loadtxt('born.out') + stre = np.loadtxt('vir.out') + stre[:, 1:] = -stre[:, 1:]*101325 # -> Pa + try: + mean_born = np.mean(born[:, 1:], axis=0) + except IndexError: + mean_born = born[1:] + + CB = kcalmol2J/vol*reduce_Born(mean_born) # -> J/m^3=Pa + Cs = vol/kbT*np.cov(stre[:,1:].T) + Ct = N*kbT/vol * compute_delta() + C = CB - Cs + Ct + write_matrix(CB, 'born_matrix.out') + write_matrix(Cs, 'stre_matrix.out') + write_matrix(Ct, 'temp_matrix.out') + write_matrix(C, 'full_matrix.out') + C11 = np.mean([C[0,0], C[1,1], C[2,2]]) * 10**-9 + C12 = np.mean([C[0,1], C[0,2], C[1,2]]) * 10**-9 + C44 = np.mean([C[3,3], C[4,4], C[5,5]]) * 10**-9 + eC11 = np.std([C[0,0], C[1,1], C[2,2]]) * 10**-9 + eC12 = np.std([C[0,1], C[0,2], C[1,2]]) * 10**-9 + eC44 = np.std([C[3,3], C[4,4], C[5,5]]) * 10**-9 + print(C*10**-9) + print("C11 = {:f} ± {:f}; C12 = {:f} ± {:f}; C44 = {:f} ± {:f}".format(C11, eC11, C12, eC12, C44, eC44)) + + return + + +if __name__ == "__main__": + try: + main() + except KeyboardInterrupt: + raise SystemExit("User interruption.") + diff --git a/examples/BORN_MATRIX/Numdiff/full_matrix.out b/examples/BORN_MATRIX/Numdiff/full_matrix.out new file mode 100644 index 0000000000..93a2c45e42 --- /dev/null +++ b/examples/BORN_MATRIX/Numdiff/full_matrix.out @@ -0,0 +1,7 @@ +# Cij Matrix from post process computation + 2.29922 1.17439 1.20854 -0.01653 -0.01684 0.01188 + 1.17439 2.20673 1.21718 -0.00781 -0.00753 0.00867 + 1.20854 1.21718 2.30804 0.01535 -0.01596 0.00426 +-0.01653 -0.00781 0.01535 1.47647 -0.01355 -0.01601 +-0.01684 -0.00753 -0.01596 -0.01355 1.37905 0.01975 + 0.01188 0.00867 0.00426 -0.01601 0.01975 1.40170 diff --git a/examples/BORN_MATRIX/Numdiff/in.ljcov b/examples/BORN_MATRIX/Numdiff/in.ljcov new file mode 100644 index 0000000000..81a5653b0a --- /dev/null +++ b/examples/BORN_MATRIX/Numdiff/in.ljcov @@ -0,0 +1,154 @@ +# Numerical difference calculation +# of Born matrix + +# Note that because of cubic symmetry and central forces, we have: +# C11, pure axial == positive mean value: 1,2,3 +# C44==C23, pure shear == positive mean value, exactly match in pairs: (4,12),(5,8),(6,7) +# C14==C56, shear/axial(normal) == zero mean, exactly match in pairs: (9,21),(14,20),(18,19) +# C15, shear/axial(in-plane) == zero mean: 10,11,13,15,16,17 + +# adjustable parameters + +units real +variable nsteps index 100000 # length of run +variable nthermo index 1000 # thermo output interval +variable nlat equal 5 # size of box +variable T equal 60. # Temperature in K +variable rho equal 5.405 # Lattice spacing in A + +atom_style atomic + +lattice fcc ${rho} +region box block 0 ${nlat} 0 ${nlat} 0 ${nlat} +create_box 1 box +create_atoms 1 box + +mass * 39.948 + +velocity all create ${T} 87287 loop geom +velocity all zero linear + +pair_style lj/cut 12. +pair_coeff 1 1 0.238067 3.405 + +neighbor 0.0 bin +neigh_modify every 1 delay 0 check no + +variable vol equal vol +thermo 100 +fix aL all ave/time 1 1 1 v_vol ave running +fix NPT all npt temp $T $T 100 aniso 1. 1. 1000 fixedpoint 0. 0. 0. + +run 20000 + +unfix NPT + +variable newL equal "f_aL^(1./3.)" +change_box all x final 0 ${newL} y final 0. ${newL} z final 0. ${newL} remap units box + +unfix aL + +reset_timestep 0 + +# Conversion variables +variable kb equal 1.38065e-23 # J/K +variable Myvol equal "vol*10^-30" # Volume in m^3 +variable kbt equal "v_kb*v_T" +variable Nat equal atoms +variable Rhokbt equal "v_kbt*v_Nat/v_Myvol" +variable at2Pa equal 101325 +variable kcalmol2J equal "4183.9954/(6.022e23)" +variable C1 equal "v_kcalmol2J/v_Myvol" # Convert Cb from energy to pressure units +variable C2 equal "v_Myvol/v_kbt" # Factor for Cfl terms +variable Pa2GPa equal 1e-9 + +# Born compute giving terms +# The six virial stress component to compute +compute VIR all pressure NULL virial +compute born all born/matrix numdiff 1e-6 VIR +variable s1 equal "-c_VIR[1]*v_at2Pa" +variable s2 equal "-c_VIR[2]*v_at2Pa" +variable s3 equal "-c_VIR[3]*v_at2Pa" +variable s6 equal "-c_VIR[4]*v_at2Pa" +variable s5 equal "-c_VIR[5]*v_at2Pa" +variable s4 equal "-c_VIR[6]*v_at2Pa" +variable press equal press + + +# Average of Born term and vector to store stress +# for post processing +fix CB all ave/time 1 ${nthermo} ${nthermo} c_born[*] ave running file born.out overwrite +fix CPR all ave/time 1 1 1 c_VIR[*] file vir.out +fix APR all ave/time 1 1 1 v_press ave running +fix VEC all vector 1 v_s1 v_s2 v_s3 v_s4 v_s5 v_s6 + +thermo ${nthermo} +thermo_style custom step temp press f_APR c_born[1] f_CB[1] c_born[12] f_CB[12] c_born[4] f_CB[4] +thermo_modify line multi + +fix 1 all nvt temp $T $T 100 + +run ${nsteps} + +# Compute vector averages +# Note the indice switch. +# LAMMPS convention is NOT the Voigt notation. +variable aves1 equal "ave(f_VEC[1])" +variable aves2 equal "ave(f_VEC[2])" +variable aves3 equal "ave(f_VEC[3])" +variable aves4 equal "ave(f_VEC[6])" +variable aves5 equal "ave(f_VEC[5])" +variable aves6 equal "ave(f_VEC[4])" + +# Computing the covariance through the - +# is numerically instable. Here we go through the <(s-)^2> +# definition. + +# Computing difference relative to average values +variable ds1 vector "f_VEC[1]-v_aves1" +variable ds2 vector "f_VEC[2]-v_aves2" +variable ds3 vector "f_VEC[3]-v_aves3" +variable ds4 vector "f_VEC[4]-v_aves4" +variable ds5 vector "f_VEC[5]-v_aves5" +variable ds6 vector "f_VEC[6]-v_aves6" + +# Squaring and averaging +variable dds1 vector "v_ds1*v_ds1" +variable dds2 vector "v_ds2*v_ds2" +variable dds3 vector "v_ds3*v_ds3" +variable vars1 equal "ave(v_dds1)" +variable vars2 equal "ave(v_dds2)" +variable vars3 equal "ave(v_dds3)" +variable C11 equal "v_Pa2GPa*(v_C1*f_CB[1] - v_C2*v_vars1 + 2*v_Rhokbt)" +variable C22 equal "v_Pa2GPa*(v_C1*f_CB[2] - v_C2*v_vars2 + 2*v_Rhokbt)" +variable C33 equal "v_Pa2GPa*(v_C1*f_CB[3] - v_C2*v_vars3 + 2*v_Rhokbt)" + +variable dds12 vector "v_ds1*v_ds2" +variable dds13 vector "v_ds1*v_ds3" +variable dds23 vector "v_ds2*v_ds3" +variable vars12 equal "ave(v_dds12)" +variable vars13 equal "ave(v_dds13)" +variable vars23 equal "ave(v_dds23)" +variable C12 equal "v_Pa2GPa*(v_C1*f_CB[7] - v_C2*v_vars12)" +variable C13 equal "v_Pa2GPa*(v_C1*f_CB[8] - v_C2*v_vars13)" +variable C23 equal "v_Pa2GPa*(v_C1*f_CB[12] - v_C2*v_vars23)" + +variable dds4 vector "v_ds4*v_ds4" +variable dds5 vector "v_ds5*v_ds5" +variable dds6 vector "v_ds6*v_ds6" +variable vars4 equal "ave(v_dds4)" +variable vars5 equal "ave(v_dds5)" +variable vars6 equal "ave(v_dds6)" +variable C44 equal "v_Pa2GPa*(v_C1*f_CB[4] - v_C2*v_vars4 + v_Rhokbt)" +variable C55 equal "v_Pa2GPa*(v_C1*f_CB[5] - v_C2*v_vars5 + v_Rhokbt)" +variable C66 equal "v_Pa2GPa*(v_C1*f_CB[6] - v_C2*v_vars6 + v_Rhokbt)" + +variable aC11 equal "(v_C11 + v_C22 + v_C33)/3." +variable aC12 equal "(v_C12 + v_C13 + v_C23)/3." +variable aC44 equal "(v_C44 + v_C55 + v_C66)/3." + +print """ +C11 = ${aC11} +C12 = ${aC12} +C44 = ${aC44} +""" diff --git a/examples/BORN_MATRIX/Numdiff/stre_matrix.out b/examples/BORN_MATRIX/Numdiff/stre_matrix.out new file mode 100644 index 0000000000..c6d64581a2 --- /dev/null +++ b/examples/BORN_MATRIX/Numdiff/stre_matrix.out @@ -0,0 +1,7 @@ +# Cij Matrix from post process computation + 1.10120 0.69454 0.66285 0.01885 0.01902 -0.01367 + 0.69454 1.20617 0.65567 0.00893 0.00839 -0.00873 + 0.66285 0.65567 1.11090 -0.01593 0.01634 -0.00483 + 0.01885 0.00893 -0.01593 0.42772 0.01316 0.01666 + 0.01902 0.00839 0.01634 0.01316 0.52416 -0.01733 +-0.01367 -0.00873 -0.00483 0.01666 -0.01733 0.49891 diff --git a/examples/BORN_MATRIX/Numdiff/temp_matrix.out b/examples/BORN_MATRIX/Numdiff/temp_matrix.out new file mode 100644 index 0000000000..62a734b707 --- /dev/null +++ b/examples/BORN_MATRIX/Numdiff/temp_matrix.out @@ -0,0 +1,7 @@ +# Cij Matrix from post process computation + 0.04187 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.04187 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.04187 0.00000 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.02093 0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.02093 0.00000 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.02093 diff --git a/examples/BORN_MATRIX/Numdiff/vir.out b/examples/BORN_MATRIX/Numdiff/vir.out new file mode 100644 index 0000000000..0190348931 --- /dev/null +++ b/examples/BORN_MATRIX/Numdiff/vir.out @@ -0,0 +1,100003 @@ +# Time-averaged data for fix CPR +# TimeStep c_VIR[1] c_VIR[2] c_VIR[3] c_VIR[4] c_VIR[5] c_VIR[6] +0 -64.2526 -130.165 -225.508 4.94518 22.0495 -86.2163 +1 -64.0223 -129.528 -224.987 4.21777 22.2063 -86.5896 +2 -63.8297 -128.943 -224.491 3.51238 22.3614 -86.9498 +3 -63.6621 -128.325 -223.985 2.81885 22.5343 -87.3044 +4 -63.5233 -127.729 -223.524 2.10679 22.6979 -87.6674 +5 -63.4135 -127.133 -223.091 1.39915 22.8614 -88.0325 +6 -63.3522 -126.59 -222.687 0.699311 23.0185 -88.3831 +7 -63.2949 -126.069 -222.337 0.000299095 23.1865 -88.7211 +8 -63.2599 -125.538 -221.973 -0.674953 23.3767 -89.0669 +9 -63.25 -125.023 -221.608 -1.35928 23.5446 -89.4121 +10 -63.2931 -124.49 -221.301 -2.05088 23.7234 -89.7433 +11 -63.359 -124.02 -221.083 -2.73311 23.9002 -90.0807 +12 -63.4995 -123.557 -220.868 -3.39289 24.0791 -90.4007 +13 -63.6251 -123.095 -220.639 -4.05211 24.2629 -90.7137 +14 -63.7631 -122.658 -220.456 -4.70192 24.4386 -91.0131 +15 -63.9567 -122.213 -220.299 -5.35044 24.6313 -91.3147 +16 -64.1942 -121.83 -220.185 -6.00289 24.8146 -91.6037 +17 -64.4585 -121.458 -220.076 -6.63816 24.9965 -91.87 +18 -64.7246 -121.089 -220.006 -7.27948 25.1792 -92.1372 +19 -65.0197 -120.736 -219.945 -7.90243 25.3673 -92.3931 +20 -65.3409 -120.383 -219.943 -8.52845 25.5496 -92.6427 +21 -65.6682 -120.042 -219.944 -9.14174 25.7434 -92.8714 +22 -66.0744 -119.751 -219.972 -9.7516 25.9241 -93.1019 +23 -66.4841 -119.49 -220.049 -10.3658 26.0847 -93.3166 +24 -66.9243 -119.205 -220.151 -10.9672 26.2698 -93.5185 +25 -67.3505 -118.921 -220.274 -11.5584 26.465 -93.7085 +26 -67.8549 -118.675 -220.422 -12.127 26.6556 -93.8851 +27 -68.3834 -118.442 -220.602 -12.7089 26.8434 -94.0513 +28 -68.9236 -118.224 -220.812 -13.2873 27.0177 -94.1973 +29 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It provides short +scripts creating argon fcc crystal and computing the Born term using the two +methods described in the documentation. + +In the __Analytical__ directory the terms are computed using the analytical +derivation of the lj/cut pair style. + +In the __Numdiff__ directory, the born term is evaluated through small +numerical differences of the stress tensor. This method can be used with any +interaction potential. + +Both script show examples on how to compute the full Cij tensor in LAMMPS. diff --git a/src/EXTRA-COMPUTE/compute_born_matrix.cpp b/src/EXTRA-COMPUTE/compute_born_matrix.cpp index 7e0d2c3138..b92eb5bd40 100644 --- a/src/EXTRA-COMPUTE/compute_born_matrix.cpp +++ b/src/EXTRA-COMPUTE/compute_born_matrix.cpp @@ -165,48 +165,59 @@ ComputeBornMatrix::ComputeBornMatrix(LAMMPS *lmp, int narg, char **arg) : } if (pairflag) { - if (numflag) error->all(FLERR, "Illegal compute born/matrix command"); + if (numflag) error->all(FLERR, "Illegal compute born/matrix command: cannot mix numflag and other flags"); if (force->pair) { if (force->pair->born_matrix_enable == 0) { if (comm->me == 0) error->warning(FLERR, "Pair style does not support compute born/matrix"); } + } else { + pairflag = 0; } } if (bondflag) { - if (numflag) error->all(FLERR, "Illegal compute born/matrix command"); + if (numflag) error->all(FLERR, "Illegal compute born/matrix command: cannot mix numflag and other flags"); if (force->bond) { if (force->bond->born_matrix_enable == 0) { if (comm->me == 0) error->warning(FLERR, "Bond style does not support compute born/matrix"); } + } else { + bondflag = 0; } } if (angleflag) { - if (numflag) error->all(FLERR, "Illegal compute born/matrix command"); + if (numflag) error->all(FLERR, "Illegal compute born/matrix command: cannot mix numflag and other flags"); if (force->angle) { if (force->angle->born_matrix_enable == 0) { if (comm->me == 0) error->warning(FLERR, "Angle style does not support compute born/matrix"); } + } else { + angleflag = 0; } } if (dihedflag) { - if (numflag) error->all(FLERR, "Illegal compute born/matrix command"); + if (numflag) error->all(FLERR, "Illegal compute born/matrix command: cannot mix numflag and other flags"); if (force->dihedral) { if (force->dihedral->born_matrix_enable == 0) { if (comm->me == 0) error->warning(FLERR, "Dihedral style does not support compute born/matrix"); } + } else { + dihedflag = 0; } } if (impflag) { - if (numflag) error->all(FLERR, "Illegal compute born/matrix command"); + if (numflag) error->all(FLERR, "Illegal compute born/matrix command: cannot mix numflag and other flags"); if (force->improper) { if (force->improper->born_matrix_enable == 0) { if (comm->me == 0) error->warning(FLERR, "Improper style does not support compute born/matrix"); } + } else { + impflag = 0; } } if (force->kspace) { if (!numflag) error->warning(FLERR, "KSPACE contribution not supported by compute born/matrix"); } + // Initialize some variables values_local = values_global = vector = nullptr; @@ -292,18 +303,18 @@ void ComputeBornMatrix::init() // set up reverse index lookup for (int m = 0; m < nvalues; m++) { - int a = albe[m][0]; - int b = albe[m][1]; + int a = C_albe[m][0]; + int b = C_albe[m][1]; revalbe[a][b] = m; revalbe[b][a] = m; } - for (int a = 0; a < NDIR_VIRIAL; a++) { - for (int b = 0; b < NDIR_VIRIAL; b++) { - printf("%d ",revalbe[a][b]); - } - printf("\n"); - } + // for (int a = 0; a < NDIR_VIRIAL; a++) { + // for (int b = 0; b < NDIR_VIRIAL; b++) { + // printf("%d ",revalbe[a][b]); + // } + // printf("\n"); + // } // voigt3VtoM notation in normal physics sense, // 3x3 matrix and vector indexing @@ -358,6 +369,13 @@ void ComputeBornMatrix::init() voigt6MtoV[row][col] = voigt6MtoV[col][row] = indcounter; indcounter++; } + // printf("Voigt6MtoV:\n"); + // for (int a = 0; a < NDIR_VIRIAL; a++) { + // for (int b = 0; b < NDIR_VIRIAL; b++) { + // printf("%d ", voigt6MtoV[a][b]); + // } + // printf("\n"); + // } // set up 3x3 kronecker deltas @@ -415,6 +433,13 @@ void ComputeBornMatrix::compute_vector() // calculate Born matrix using stress finite differences compute_numdiff(); + // for consistency this is returned in energy units + double inv_nktv2p = 1.0/force->nktv2p; + double volume = domain->xprd * domain->yprd * domain->zprd; + for (int m = 0; m < nvalues; m++) { + values_global[m] *= inv_nktv2p * volume; + } + } for (int m = 0; m < nvalues; m++) vector[m] = values_global[m]; @@ -527,7 +552,7 @@ void ComputeBornMatrix::compute_pairs() void ComputeBornMatrix::compute_numdiff() { double energy; - int m; + int vec_indice; // grow arrays if necessary @@ -547,6 +572,10 @@ void ComputeBornMatrix::compute_numdiff() // loop over 6 strain directions // compute stress finite difference in each direction + // It must be noted that, as stated in Yoshimoto's eq. 15, eq 16. + // and eq. A3, this tensor is NOT the true Cijkl tensor. + // We have the relationship + // C_ijkl=1./4.(\hat{C}_ijkl+\hat{C}_jikl+\hat{C}_ijlk+\hat{C}_jilk) int flag, allflag; @@ -555,8 +584,8 @@ void ComputeBornMatrix::compute_numdiff() force_clear(nall); update_virial(); for (int jdir = 0; jdir < NDIR_VIRIAL; jdir++) { - m = revalbe[idir][jdir]; - values_global[m] = compute_virial->vector[virialVtoV[jdir]]; + vec_indice = revalbe[idir][jdir]; + values_global[vec_indice] = compute_virial->vector[virialVtoV[jdir]]; } restore_atoms(nall, idir); @@ -564,9 +593,11 @@ void ComputeBornMatrix::compute_numdiff() force_clear(nall); update_virial(); for (int jdir = 0; jdir < NDIR_VIRIAL; jdir++) { - m = revalbe[idir][jdir]; - values_global[m] -= compute_virial->vector[virialVtoV[jdir]]; + vec_indice = revalbe[idir][jdir]; + values_global[vec_indice] -= compute_virial->vector[virialVtoV[jdir]]; } + + // End of the strain restore_atoms(nall, idir); } @@ -588,6 +619,7 @@ void ComputeBornMatrix::compute_numdiff() for (int i = 0; i < nall; i++) for (int k = 0; k < 3; k++) f[i][k] = temp_f[i][k]; + } /* ---------------------------------------------------------------------- @@ -598,14 +630,22 @@ void ComputeBornMatrix::displace_atoms(int nall, int idir, double magnitude) { double **x = atom->x; - // this works for 7,8,9,12,14,18, and 15,16,17 + // A.T. + // this works for vector indices 7, 8, 9, 12, 14, 18 and 15, 16, 17 + // corresponding i,j indices 12, 13, 14, 23, 25, 36 and 26, 34, 35 int k = dirlist[idir][1]; int l = dirlist[idir][0]; - // this works for 7,8,9,12,14,18, and 10,11,13 + + // A.T. + // this works for vector indices 7, 8, 9, 12, 14, 18 and 10, 11, 13 + // corresponding i,j indices 12, 13, 14, 23, 25, 36 and 15, 16, 24 + // G.C.: + // I see no difference with a 0 step simulation between both + // methods. // int k = dirlist[idir][0]; // int l = dirlist[idir][1]; for (int i = 0; i < nall; i++) - x[i][k] = temp_x[i][k] + numdelta * magnitude * (temp_x[i][l] - fixedpoint[l]); + x[i][k] = temp_x[i][k] + numdelta * magnitude * (temp_x[i][l] - fixedpoint[l]); } /* ---------------------------------------------------------------------- @@ -631,7 +671,8 @@ void ComputeBornMatrix::restore_atoms(int nall, int idir) void ComputeBornMatrix::update_virial() { int eflag = 0; - int vflag = VIRIAL_FDOTR; // Need to generalize this + // int vflag = VIRIAL_FDOTR; // Need to generalize this + int vflag = 1; if (force->pair) force->pair->compute(eflag, vflag); @@ -662,14 +703,17 @@ void ComputeBornMatrix::virial_addon() // Note: in calculation kl is all there from 0 to 6, and ij=(id,jd) // each time there are six numbers passed for (Dijkl+Djikl) // and the term I need should be div by 2. - // Job is to arrange the 6 numbers with ij indexing to the 21 element data structure. + // Job is to arrange the 6 numbers with ij indexing to the 21 + // element data structure. // the sigv is the virial stress at current time. It is never touched. // Note the symmetry of (i-j), (k-n), and (ij, kn) // so we only need to evaluate 6x6 matrix with symmetry int kd, nd, id, jd; + int m; double* sigv = compute_virial->vector; + double modefactor[6] = {1.0, 1.0, 1.0, 0.5, 0.5, 0.5}; for (int idir = 0; idir < NDIR_VIRIAL; idir++) { int ijvgt = idir; // this is it. @@ -680,19 +724,18 @@ void ComputeBornMatrix::virial_addon() id = voigt3VtoM[ijvgt][0]; jd = voigt3VtoM[ijvgt][1]; - int SHEAR = 0; - if( id != jd) SHEAR = 1; - for (int knvgt=ijvgt; knvgt < NDIR_VIRIAL; knvgt++) { kd = voigt3VtoM[knvgt][0]; nd = voigt3VtoM[knvgt][1]; addon = kronecker[id][nd]*sigv[virialMtoV[jd][kd]] + kronecker[id][kd]*sigv[virialMtoV[jd][nd]]; - if(SHEAR) + if(id != jd) addon += kronecker[jd][nd]*sigv[virialMtoV[id][kd]] + kronecker[jd][kd]*sigv[virialMtoV[id][nd]]; - values_global[revalbe[ijvgt][knvgt]] += addon; + m = revalbe[ijvgt][knvgt]; + + values_global[revalbe[ijvgt][knvgt]] += 0.5*modefactor[idir]*addon; } } } @@ -841,7 +884,6 @@ void ComputeBornMatrix::compute_bonds() all atoms in interaction must be known to proc if bond is deleted or turned off (type <= 0) do not count or count contribution -<<<<<<< HEAD ---------------------------------------------------------------------- */ void ComputeBornMatrix::compute_angles() { diff --git a/src/pair.h b/src/pair.h index 12031eda31..5d70d8efbb 100644 --- a/src/pair.h +++ b/src/pair.h @@ -53,7 +53,6 @@ class Pair : protected Pointers { int single_enable; // 1 if single() routine exists int born_matrix_enable; // 1 if born_matrix() routine exists int single_hessian_enable; // 1 if single_hessian() routine exists - int born_matrix_enable; // 1 if born_matrix() routine exists int restartinfo; // 1 if pair style writes restart info int respa_enable; // 1 if inner/middle/outer rRESPA routines int one_coeff; // 1 if allows only one coeff * * call @@ -160,13 +159,6 @@ class Pair : protected Pointers { return 0.0; } - virtual void born_matrix(int /*i*/, int /*j*/, int /*itype*/, int /*jtype*/, double /*rsq*/, - double /*factor_coul*/, double /*factor_lj*/, double& du, double& du2) - { - du = 0.0; - du2 = 0.0; - } - void hessian_twobody(double fforce, double dfac, double delr[3], double phiTensor[6]); virtual double single_hessian(int, int, int, int, double, double[3], double, double, @@ -178,7 +170,7 @@ class Pair : protected Pointers { } virtual void born_matrix(int /*i*/, int /*j*/, int /*itype*/, int /*jtype*/, double /*rsq*/, - double /*factor_coul*/, double /*factor_lj*/, double& du, double& du2) + double /*factor_coul*/, double /*factor_lj*/, double& du, double& du2) { du = 0.0; du2 = 0.0;