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fix whitespace issues

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This commit is contained in:
Axel Kohlmeyer
2021-01-26 18:39:02 -05:00
parent d1be5d49ca
commit bca3164fc4
20 changed files with 102 additions and 102 deletions
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100
src/KSPACE/pppm_dipole.cpp
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@ -463,7 +463,7 @@ void PPPMDipole::compute(int eflag, int vflag)
if (evflag_atom) if (evflag_atom)
gc_dipole->forward_comm_kspace(this,18,sizeof(FFT_SCALAR),FORWARD_MU_PERATOM, gc_dipole->forward_comm_kspace(this,18,sizeof(FFT_SCALAR),FORWARD_MU_PERATOM,
gc_buf1,gc_buf2,MPI_FFT_SCALAR); gc_buf1,gc_buf2,MPI_FFT_SCALAR);
// calculate the force on my particles // calculate the force on my particles
@ -1333,7 +1333,7 @@ void PPPMDipole::poisson_ik_dipole()
wimg = (work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]); wimg = (work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
energy += energy +=
s2 * greensfn[ii] * (wreal*wreal + wimg*wimg); s2 * greensfn[ii] * (wreal*wreal + wimg*wimg);
ii++; ii++;
n += 2; n += 2;
} }
} }
@ -1430,9 +1430,9 @@ void PPPMDipole::poisson_ik_dipole()
for (j = nylo_fft; j <= nyhi_fft; j++) for (j = nylo_fft; j <= nyhi_fft; j++)
for (i = nxlo_fft; i <= nxhi_fft; i++) { for (i = nxlo_fft; i <= nxhi_fft; i++) {
work4[n] = -fkx[i]*fkx[i]*(work1[n+1]*fkx[i] + work4[n] = -fkx[i]*fkx[i]*(work1[n+1]*fkx[i] +
work2[n+1]*fky[j] + work3[n+1]*fkz[k]); work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
work4[n+1] = fkx[i]*fkx[i]*(work1[n]*fkx[i] + work4[n+1] = fkx[i]*fkx[i]*(work1[n]*fkx[i] +
work2[n]*fky[j] + work3[n]*fkz[k]); work2[n]*fky[j] + work3[n]*fkz[k]);
n += 2; n += 2;
} }
@ -1453,9 +1453,9 @@ void PPPMDipole::poisson_ik_dipole()
for (j = nylo_fft; j <= nyhi_fft; j++) for (j = nylo_fft; j <= nyhi_fft; j++)
for (i = nxlo_fft; i <= nxhi_fft; i++) { for (i = nxlo_fft; i <= nxhi_fft; i++) {
work4[n] = -fky[j]*fky[j]*(work1[n+1]*fkx[i] + work4[n] = -fky[j]*fky[j]*(work1[n+1]*fkx[i] +
work2[n+1]*fky[j] + work3[n+1]*fkz[k]); work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
work4[n+1] = fky[j]*fky[j]*(work1[n]*fkx[i] + work4[n+1] = fky[j]*fky[j]*(work1[n]*fkx[i] +
work2[n]*fky[j] + work3[n]*fkz[k]); work2[n]*fky[j] + work3[n]*fkz[k]);
n += 2; n += 2;
} }
@ -1476,9 +1476,9 @@ void PPPMDipole::poisson_ik_dipole()
for (j = nylo_fft; j <= nyhi_fft; j++) for (j = nylo_fft; j <= nyhi_fft; j++)
for (i = nxlo_fft; i <= nxhi_fft; i++) { for (i = nxlo_fft; i <= nxhi_fft; i++) {
work4[n] = -fkz[k]*fkz[k]*(work1[n+1]*fkx[i] + work4[n] = -fkz[k]*fkz[k]*(work1[n+1]*fkx[i] +
work2[n+1]*fky[j] + work3[n+1]*fkz[k]); work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
work4[n+1] = fkz[k]*fkz[k]*(work1[n]*fkx[i] + work4[n+1] = fkz[k]*fkz[k]*(work1[n]*fkx[i] +
work2[n]*fky[j] + work3[n]*fkz[k]); work2[n]*fky[j] + work3[n]*fkz[k]);
n += 2; n += 2;
} }
@ -1499,9 +1499,9 @@ void PPPMDipole::poisson_ik_dipole()
for (j = nylo_fft; j <= nyhi_fft; j++) for (j = nylo_fft; j <= nyhi_fft; j++)
for (i = nxlo_fft; i <= nxhi_fft; i++) { for (i = nxlo_fft; i <= nxhi_fft; i++) {
work4[n] = -fkx[i]*fky[j]*(work1[n+1]*fkx[i] + work4[n] = -fkx[i]*fky[j]*(work1[n+1]*fkx[i] +
work2[n+1]*fky[j] + work3[n+1]*fkz[k]); work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
work4[n+1] = fkx[i]*fky[j]*(work1[n]*fkx[i] + work4[n+1] = fkx[i]*fky[j]*(work1[n]*fkx[i] +
work2[n]*fky[j] + work3[n]*fkz[k]); work2[n]*fky[j] + work3[n]*fkz[k]);
n += 2; n += 2;
} }
@ -1522,9 +1522,9 @@ void PPPMDipole::poisson_ik_dipole()
for (j = nylo_fft; j <= nyhi_fft; j++) for (j = nylo_fft; j <= nyhi_fft; j++)
for (i = nxlo_fft; i <= nxhi_fft; i++) { for (i = nxlo_fft; i <= nxhi_fft; i++) {
work4[n] = -fkx[i]*fkz[k]*(work1[n+1]*fkx[i] + work4[n] = -fkx[i]*fkz[k]*(work1[n+1]*fkx[i] +
work2[n+1]*fky[j] + work3[n+1]*fkz[k]); work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
work4[n+1] = fkx[i]*fkz[k]*(work1[n]*fkx[i] + work4[n+1] = fkx[i]*fkz[k]*(work1[n]*fkx[i] +
work2[n]*fky[j] + work3[n]*fkz[k]); work2[n]*fky[j] + work3[n]*fkz[k]);
n += 2; n += 2;
} }
@ -1545,9 +1545,9 @@ void PPPMDipole::poisson_ik_dipole()
for (j = nylo_fft; j <= nyhi_fft; j++) for (j = nylo_fft; j <= nyhi_fft; j++)
for (i = nxlo_fft; i <= nxhi_fft; i++) { for (i = nxlo_fft; i <= nxhi_fft; i++) {
work4[n] = -fky[j]*fkz[k]*(work1[n+1]*fkx[i] + work4[n] = -fky[j]*fkz[k]*(work1[n+1]*fkx[i] +
work2[n+1]*fky[j] + work3[n+1]*fkz[k]); work2[n+1]*fky[j] + work3[n+1]*fkz[k]);
work4[n+1] = fky[j]*fkz[k]*(work1[n]*fkx[i] + work4[n+1] = fky[j]*fkz[k]*(work1[n]*fkx[i] +
work2[n]*fky[j] + work3[n]*fkz[k]); work2[n]*fky[j] + work3[n]*fkz[k]);
n += 2; n += 2;
} }
@ -1582,9 +1582,9 @@ void PPPMDipole::poisson_peratom_dipole()
for (j = nylo_fft; j <= nyhi_fft; j++) for (j = nylo_fft; j <= nyhi_fft; j++)
for (i = nxlo_fft; i <= nxhi_fft; i++) { for (i = nxlo_fft; i <= nxhi_fft; i++) {
work4[n] = fkx[i]*(vg[ii][0]*(work1[n]*fkx[i] + work2[n]*fky[j] + work4[n] = fkx[i]*(vg[ii][0]*(work1[n]*fkx[i] + work2[n]*fky[j] +
work3[n]*fkz[k]) + 2.0*fkx[i]*work1[n]); work3[n]*fkz[k]) + 2.0*fkx[i]*work1[n]);
work4[n+1] = fkx[i]*(vg[ii][0]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work4[n+1] = fkx[i]*(vg[ii][0]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
work3[n+1]*fkz[k]) + 2.0*fkx[i]*work1[n+1]); work3[n+1]*fkz[k]) + 2.0*fkx[i]*work1[n+1]);
n += 2; n += 2;
ii++; ii++;
} }
@ -1607,9 +1607,9 @@ void PPPMDipole::poisson_peratom_dipole()
for (j = nylo_fft; j <= nyhi_fft; j++) for (j = nylo_fft; j <= nyhi_fft; j++)
for (i = nxlo_fft; i <= nxhi_fft; i++) { for (i = nxlo_fft; i <= nxhi_fft; i++) {
work4[n] = fky[j]*(vg[ii][0]*(work1[n]*fkx[i] + work2[n]*fky[j] + work4[n] = fky[j]*(vg[ii][0]*(work1[n]*fkx[i] + work2[n]*fky[j] +
work3[n]*fkz[k]) + 2.0*fkx[i]*work1[n]); work3[n]*fkz[k]) + 2.0*fkx[i]*work1[n]);
work4[n+1] = fky[j]*(vg[ii][0]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work4[n+1] = fky[j]*(vg[ii][0]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
work3[n+1]*fkz[k]) + 2.0*fkx[i]*work1[n+1]); work3[n+1]*fkz[k]) + 2.0*fkx[i]*work1[n+1]);
n += 2; n += 2;
ii++; ii++;
} }
@ -1632,9 +1632,9 @@ void PPPMDipole::poisson_peratom_dipole()
for (j = nylo_fft; j <= nyhi_fft; j++) for (j = nylo_fft; j <= nyhi_fft; j++)
for (i = nxlo_fft; i <= nxhi_fft; i++) { for (i = nxlo_fft; i <= nxhi_fft; i++) {
work4[n] = fkz[k]*(vg[ii][0]*(work1[n]*fkx[i] + work2[n]*fky[j] + work4[n] = fkz[k]*(vg[ii][0]*(work1[n]*fkx[i] + work2[n]*fky[j] +
work3[n]*fkz[k]) + 2.0*fkx[i]*work1[n]); work3[n]*fkz[k]) + 2.0*fkx[i]*work1[n]);
work4[n+1] = fkz[k]*(vg[ii][0]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work4[n+1] = fkz[k]*(vg[ii][0]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
work3[n+1]*fkz[k]) + 2.0*fkx[i]*work1[n+1]); work3[n+1]*fkz[k]) + 2.0*fkx[i]*work1[n+1]);
n += 2; n += 2;
ii++; ii++;
} }
@ -1657,9 +1657,9 @@ void PPPMDipole::poisson_peratom_dipole()
for (j = nylo_fft; j <= nyhi_fft; j++) for (j = nylo_fft; j <= nyhi_fft; j++)
for (i = nxlo_fft; i <= nxhi_fft; i++) { for (i = nxlo_fft; i <= nxhi_fft; i++) {
work4[n] = fkx[i]*(vg[ii][1]*(work1[n]*fkx[i] + work2[n]*fky[j] + work4[n] = fkx[i]*(vg[ii][1]*(work1[n]*fkx[i] + work2[n]*fky[j] +
work3[n]*fkz[k]) + 2.0*fky[j]*work2[n]); work3[n]*fkz[k]) + 2.0*fky[j]*work2[n]);
work4[n+1] = fkx[i]*(vg[ii][1]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work4[n+1] = fkx[i]*(vg[ii][1]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
work3[n+1]*fkz[k]) + 2.0*fky[j]*work2[n+1]); work3[n+1]*fkz[k]) + 2.0*fky[j]*work2[n+1]);
n += 2; n += 2;
ii++; ii++;
} }
@ -1682,9 +1682,9 @@ void PPPMDipole::poisson_peratom_dipole()
for (j = nylo_fft; j <= nyhi_fft; j++) for (j = nylo_fft; j <= nyhi_fft; j++)
for (i = nxlo_fft; i <= nxhi_fft; i++) { for (i = nxlo_fft; i <= nxhi_fft; i++) {
work4[n] = fky[j]*(vg[ii][1]*(work1[n]*fkx[i] + work2[n]*fky[j] + work4[n] = fky[j]*(vg[ii][1]*(work1[n]*fkx[i] + work2[n]*fky[j] +
work3[n]*fkz[k]) + 2.0*fky[j]*work2[n]); work3[n]*fkz[k]) + 2.0*fky[j]*work2[n]);
work4[n+1] = fky[j]*(vg[ii][1]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work4[n+1] = fky[j]*(vg[ii][1]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
work3[n+1]*fkz[k]) + 2.0*fky[j]*work2[n+1]); work3[n+1]*fkz[k]) + 2.0*fky[j]*work2[n+1]);
n += 2; n += 2;
ii++; ii++;
} }
@ -1707,9 +1707,9 @@ void PPPMDipole::poisson_peratom_dipole()
for (j = nylo_fft; j <= nyhi_fft; j++) for (j = nylo_fft; j <= nyhi_fft; j++)
for (i = nxlo_fft; i <= nxhi_fft; i++) { for (i = nxlo_fft; i <= nxhi_fft; i++) {
work4[n] = fkz[k]*(vg[ii][1]*(work1[n]*fkx[i] + work2[n]*fky[j] + work4[n] = fkz[k]*(vg[ii][1]*(work1[n]*fkx[i] + work2[n]*fky[j] +
work3[n]*fkz[k]) + 2.0*fky[j]*work2[n]); work3[n]*fkz[k]) + 2.0*fky[j]*work2[n]);
work4[n+1] = fkz[k]*(vg[ii][1]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work4[n+1] = fkz[k]*(vg[ii][1]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
work3[n+1]*fkz[k]) + 2.0*fky[j]*work2[n+1]); work3[n+1]*fkz[k]) + 2.0*fky[j]*work2[n+1]);
n += 2; n += 2;
ii++; ii++;
} }
@ -1732,9 +1732,9 @@ void PPPMDipole::poisson_peratom_dipole()
for (j = nylo_fft; j <= nyhi_fft; j++) for (j = nylo_fft; j <= nyhi_fft; j++)
for (i = nxlo_fft; i <= nxhi_fft; i++) { for (i = nxlo_fft; i <= nxhi_fft; i++) {
work4[n] = fkx[i]*(vg[ii][2]*(work1[n]*fkx[i] + work2[n]*fky[j] + work4[n] = fkx[i]*(vg[ii][2]*(work1[n]*fkx[i] + work2[n]*fky[j] +
work3[n]*fkz[k]) + 2.0*fkz[k]*work3[n]); work3[n]*fkz[k]) + 2.0*fkz[k]*work3[n]);
work4[n+1] = fkx[i]*(vg[ii][2]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work4[n+1] = fkx[i]*(vg[ii][2]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
work3[n+1]*fkz[k]) + 2.0*fkz[k]*work3[n+1]); work3[n+1]*fkz[k]) + 2.0*fkz[k]*work3[n+1]);
n += 2; n += 2;
ii++; ii++;
} }
@ -1757,9 +1757,9 @@ void PPPMDipole::poisson_peratom_dipole()
for (j = nylo_fft; j <= nyhi_fft; j++) for (j = nylo_fft; j <= nyhi_fft; j++)
for (i = nxlo_fft; i <= nxhi_fft; i++) { for (i = nxlo_fft; i <= nxhi_fft; i++) {
work4[n] = fky[j]*(vg[ii][2]*(work1[n]*fkx[i] + work2[n]*fky[j] + work4[n] = fky[j]*(vg[ii][2]*(work1[n]*fkx[i] + work2[n]*fky[j] +
work3[n]*fkz[k]) + 2.0*fkz[k]*work3[n]); work3[n]*fkz[k]) + 2.0*fkz[k]*work3[n]);
work4[n+1] = fky[j]*(vg[ii][2]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work4[n+1] = fky[j]*(vg[ii][2]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
work3[n+1]*fkz[k]) + 2.0*fkz[k]*work3[n+1]); work3[n+1]*fkz[k]) + 2.0*fkz[k]*work3[n+1]);
n += 2; n += 2;
ii++; ii++;
} }
@ -1782,9 +1782,9 @@ void PPPMDipole::poisson_peratom_dipole()
for (j = nylo_fft; j <= nyhi_fft; j++) for (j = nylo_fft; j <= nyhi_fft; j++)
for (i = nxlo_fft; i <= nxhi_fft; i++) { for (i = nxlo_fft; i <= nxhi_fft; i++) {
work4[n] = fkz[k]*(vg[ii][2]*(work1[n]*fkx[i] + work2[n]*fky[j] + work4[n] = fkz[k]*(vg[ii][2]*(work1[n]*fkx[i] + work2[n]*fky[j] +
work3[n]*fkz[k]) + 2.0*fkz[k]*work3[n]); work3[n]*fkz[k]) + 2.0*fkz[k]*work3[n]);
work4[n+1] = fkz[k]*(vg[ii][2]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work4[n+1] = fkz[k]*(vg[ii][2]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
work3[n+1]*fkz[k]) + 2.0*fkz[k]*work3[n+1]); work3[n+1]*fkz[k]) + 2.0*fkz[k]*work3[n+1]);
n += 2; n += 2;
ii++; ii++;
} }
@ -1807,9 +1807,9 @@ void PPPMDipole::poisson_peratom_dipole()
for (j = nylo_fft; j <= nyhi_fft; j++) for (j = nylo_fft; j <= nyhi_fft; j++)
for (i = nxlo_fft; i <= nxhi_fft; i++) { for (i = nxlo_fft; i <= nxhi_fft; i++) {
work4[n] = fkx[i]*(vg[ii][3]*(work1[n]*fkx[i] + work2[n]*fky[j] + work4[n] = fkx[i]*(vg[ii][3]*(work1[n]*fkx[i] + work2[n]*fky[j] +
work3[n]*fkz[k]) + 2.0*fky[j]*work1[n]); work3[n]*fkz[k]) + 2.0*fky[j]*work1[n]);
work4[n+1] = fkx[i]*(vg[ii][3]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work4[n+1] = fkx[i]*(vg[ii][3]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
work3[n+1]*fkz[k]) + 2.0*fky[j]*work1[n+1]); work3[n+1]*fkz[k]) + 2.0*fky[j]*work1[n+1]);
n += 2; n += 2;
ii++; ii++;
} }
@ -1832,9 +1832,9 @@ void PPPMDipole::poisson_peratom_dipole()
for (j = nylo_fft; j <= nyhi_fft; j++) for (j = nylo_fft; j <= nyhi_fft; j++)
for (i = nxlo_fft; i <= nxhi_fft; i++) { for (i = nxlo_fft; i <= nxhi_fft; i++) {
work4[n] = fky[j]*(vg[ii][3]*(work1[n]*fkx[i] + work2[n]*fky[j] + work4[n] = fky[j]*(vg[ii][3]*(work1[n]*fkx[i] + work2[n]*fky[j] +
work3[n]*fkz[k]) + 2.0*fky[j]*work1[n]); work3[n]*fkz[k]) + 2.0*fky[j]*work1[n]);
work4[n+1] = fky[j]*(vg[ii][3]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work4[n+1] = fky[j]*(vg[ii][3]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
work3[n+1]*fkz[k]) + 2.0*fky[j]*work1[n+1]); work3[n+1]*fkz[k]) + 2.0*fky[j]*work1[n+1]);
n += 2; n += 2;
ii++; ii++;
} }
@ -1857,9 +1857,9 @@ void PPPMDipole::poisson_peratom_dipole()
for (j = nylo_fft; j <= nyhi_fft; j++) for (j = nylo_fft; j <= nyhi_fft; j++)
for (i = nxlo_fft; i <= nxhi_fft; i++) { for (i = nxlo_fft; i <= nxhi_fft; i++) {
work4[n] = fkz[k]*(vg[ii][3]*(work1[n]*fkx[i] + work2[n]*fky[j] + work4[n] = fkz[k]*(vg[ii][3]*(work1[n]*fkx[i] + work2[n]*fky[j] +
work3[n]*fkz[k]) + 2.0*fky[j]*work1[n]); work3[n]*fkz[k]) + 2.0*fky[j]*work1[n]);
work4[n+1] = fkz[k]*(vg[ii][3]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work4[n+1] = fkz[k]*(vg[ii][3]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
work3[n+1]*fkz[k]) + 2.0*fky[j]*work1[n+1]); work3[n+1]*fkz[k]) + 2.0*fky[j]*work1[n+1]);
n += 2; n += 2;
ii++; ii++;
} }
@ -1882,9 +1882,9 @@ void PPPMDipole::poisson_peratom_dipole()
for (j = nylo_fft; j <= nyhi_fft; j++) for (j = nylo_fft; j <= nyhi_fft; j++)
for (i = nxlo_fft; i <= nxhi_fft; i++) { for (i = nxlo_fft; i <= nxhi_fft; i++) {
work4[n] = fkx[i]*(vg[ii][4]*(work1[n]*fkx[i] + work2[n]*fky[j] + work4[n] = fkx[i]*(vg[ii][4]*(work1[n]*fkx[i] + work2[n]*fky[j] +
work3[n]*fkz[k]) + 2.0*fkz[k]*work1[n]); work3[n]*fkz[k]) + 2.0*fkz[k]*work1[n]);
work4[n+1] = fkx[i]*(vg[ii][4]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work4[n+1] = fkx[i]*(vg[ii][4]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
work3[n+1]*fkz[k]) + 2.0*fkz[k]*work1[n+1]); work3[n+1]*fkz[k]) + 2.0*fkz[k]*work1[n+1]);
n += 2; n += 2;
ii++; ii++;
} }
@ -1907,9 +1907,9 @@ void PPPMDipole::poisson_peratom_dipole()
for (j = nylo_fft; j <= nyhi_fft; j++) for (j = nylo_fft; j <= nyhi_fft; j++)
for (i = nxlo_fft; i <= nxhi_fft; i++) { for (i = nxlo_fft; i <= nxhi_fft; i++) {
work4[n] = fky[j]*(vg[ii][4]*(work1[n]*fkx[i] + work2[n]*fky[j] + work4[n] = fky[j]*(vg[ii][4]*(work1[n]*fkx[i] + work2[n]*fky[j] +
work3[n]*fkz[k]) + 2.0*fkz[k]*work1[n]); work3[n]*fkz[k]) + 2.0*fkz[k]*work1[n]);
work4[n+1] = fky[j]*(vg[ii][4]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work4[n+1] = fky[j]*(vg[ii][4]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
work3[n+1]*fkz[k]) + 2.0*fkz[k]*work1[n+1]); work3[n+1]*fkz[k]) + 2.0*fkz[k]*work1[n+1]);
n += 2; n += 2;
ii++; ii++;
} }
@ -1932,9 +1932,9 @@ void PPPMDipole::poisson_peratom_dipole()
for (j = nylo_fft; j <= nyhi_fft; j++) for (j = nylo_fft; j <= nyhi_fft; j++)
for (i = nxlo_fft; i <= nxhi_fft; i++) { for (i = nxlo_fft; i <= nxhi_fft; i++) {
work4[n] = fkz[k]*(vg[ii][4]*(work1[n]*fkx[i] + work2[n]*fky[j] + work4[n] = fkz[k]*(vg[ii][4]*(work1[n]*fkx[i] + work2[n]*fky[j] +
work3[n]*fkz[k]) + 2.0*fkz[k]*work1[n]); work3[n]*fkz[k]) + 2.0*fkz[k]*work1[n]);
work4[n+1] = fkz[k]*(vg[ii][4]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work4[n+1] = fkz[k]*(vg[ii][4]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
work3[n+1]*fkz[k]) + 2.0*fkz[k]*work1[n+1]); work3[n+1]*fkz[k]) + 2.0*fkz[k]*work1[n+1]);
n += 2; n += 2;
ii++; ii++;
} }
@ -1957,9 +1957,9 @@ void PPPMDipole::poisson_peratom_dipole()
for (j = nylo_fft; j <= nyhi_fft; j++) for (j = nylo_fft; j <= nyhi_fft; j++)
for (i = nxlo_fft; i <= nxhi_fft; i++) { for (i = nxlo_fft; i <= nxhi_fft; i++) {
work4[n] = fkx[i]*(vg[ii][5]*(work1[n]*fkx[i] + work2[n]*fky[j] + work4[n] = fkx[i]*(vg[ii][5]*(work1[n]*fkx[i] + work2[n]*fky[j] +
work3[n]*fkz[k]) + 2.0*fkz[k]*work2[n]); work3[n]*fkz[k]) + 2.0*fkz[k]*work2[n]);
work4[n+1] = fkx[i]*(vg[ii][5]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work4[n+1] = fkx[i]*(vg[ii][5]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
work3[n+1]*fkz[k]) + 2.0*fkz[k]*work2[n+1]); work3[n+1]*fkz[k]) + 2.0*fkz[k]*work2[n+1]);
n += 2; n += 2;
ii++; ii++;
} }
@ -1982,9 +1982,9 @@ void PPPMDipole::poisson_peratom_dipole()
for (j = nylo_fft; j <= nyhi_fft; j++) for (j = nylo_fft; j <= nyhi_fft; j++)
for (i = nxlo_fft; i <= nxhi_fft; i++) { for (i = nxlo_fft; i <= nxhi_fft; i++) {
work4[n] = fky[j]*(vg[ii][5]*(work1[n]*fkx[i] + work2[n]*fky[j] + work4[n] = fky[j]*(vg[ii][5]*(work1[n]*fkx[i] + work2[n]*fky[j] +
work3[n]*fkz[k]) + 2.0*fkz[k]*work2[n]); work3[n]*fkz[k]) + 2.0*fkz[k]*work2[n]);
work4[n+1] = fky[j]*(vg[ii][5]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work4[n+1] = fky[j]*(vg[ii][5]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
work3[n+1]*fkz[k]) + 2.0*fkz[k]*work2[n+1]); work3[n+1]*fkz[k]) + 2.0*fkz[k]*work2[n+1]);
n += 2; n += 2;
ii++; ii++;
} }
@ -2007,9 +2007,9 @@ void PPPMDipole::poisson_peratom_dipole()
for (j = nylo_fft; j <= nyhi_fft; j++) for (j = nylo_fft; j <= nyhi_fft; j++)
for (i = nxlo_fft; i <= nxhi_fft; i++) { for (i = nxlo_fft; i <= nxhi_fft; i++) {
work4[n] = fkz[k]*(vg[ii][5]*(work1[n]*fkx[i] + work2[n]*fky[j] + work4[n] = fkz[k]*(vg[ii][5]*(work1[n]*fkx[i] + work2[n]*fky[j] +
work3[n]*fkz[k]) + 2.0*fkz[k]*work2[n]); work3[n]*fkz[k]) + 2.0*fkz[k]*work2[n]);
work4[n+1] = fkz[k]*(vg[ii][5]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] + work4[n+1] = fkz[k]*(vg[ii][5]*(work1[n+1]*fkx[i] + work2[n+1]*fky[j] +
work3[n+1]*fkz[k]) + 2.0*fkz[k]*work2[n+1]); work3[n+1]*fkz[k]) + 2.0*fkz[k]*work2[n+1]);
n += 2; n += 2;
ii++; ii++;
} }

50
src/KSPACE/pppm_disp.cpp
View File

@ -689,9 +689,9 @@ void PPPMDisp::setup()
vg[n][3] = 0.0; vg[n][3] = 0.0;
vg[n][4] = 0.0; vg[n][4] = 0.0;
vg[n][5] = 0.0; vg[n][5] = 0.0;
vg2[n][0] = 0.0; vg2[n][0] = 0.0;
vg2[n][1] = 0.0; vg2[n][1] = 0.0;
vg2[n][2] = 0.0; vg2[n][2] = 0.0;
} else { } else {
vterm = -2.0 * (1.0/sqk + 0.25*gew2inv); vterm = -2.0 * (1.0/sqk + 0.25*gew2inv);
vg[n][0] = 1.0 + vterm*fkx[i]*fkx[i]; vg[n][0] = 1.0 + vterm*fkx[i]*fkx[i];
@ -1048,7 +1048,7 @@ void PPPMDisp::compute(int eflag, int vflag)
make_rho_a(); make_rho_a();
gc6->reverse_comm_kspace(this,7,sizeof(FFT_SCALAR),REVERSE_RHO_ARITH, gc6->reverse_comm_kspace(this,7,sizeof(FFT_SCALAR),REVERSE_RHO_ARITH,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
brick2fft_a(); brick2fft_a();
@ -1143,7 +1143,7 @@ void PPPMDisp::compute(int eflag, int vflag)
make_rho_none(); make_rho_none();
gc6->reverse_comm_kspace(this,nsplit_alloc,sizeof(FFT_SCALAR),REVERSE_RHO_NONE, gc6->reverse_comm_kspace(this,nsplit_alloc,sizeof(FFT_SCALAR),REVERSE_RHO_NONE,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
brick2fft_none(); brick2fft_none();
@ -1158,14 +1158,14 @@ void PPPMDisp::compute(int eflag, int vflag)
} }
gc6->forward_comm_kspace(this,1*nsplit_alloc,sizeof(FFT_SCALAR), gc6->forward_comm_kspace(this,1*nsplit_alloc,sizeof(FFT_SCALAR),
FORWARD_AD_NONE, FORWARD_AD_NONE,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
fieldforce_none_ad(); fieldforce_none_ad();
if (vflag_atom) if (vflag_atom)
gc6->forward_comm_kspace(this,6*nsplit_alloc,sizeof(FFT_SCALAR), gc6->forward_comm_kspace(this,6*nsplit_alloc,sizeof(FFT_SCALAR),
FORWARD_AD_PERATOM_NONE, FORWARD_AD_PERATOM_NONE,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
} else { } else {
@ -1180,14 +1180,14 @@ void PPPMDisp::compute(int eflag, int vflag)
} }
gc6->forward_comm_kspace(this,3*nsplit_alloc,sizeof(FFT_SCALAR), gc6->forward_comm_kspace(this,3*nsplit_alloc,sizeof(FFT_SCALAR),
FORWARD_IK_NONE, FORWARD_IK_NONE,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
fieldforce_none_ik(); fieldforce_none_ik();
if (evflag_atom) if (evflag_atom)
gc6->forward_comm_kspace(this,7*nsplit_alloc,sizeof(FFT_SCALAR), gc6->forward_comm_kspace(this,7*nsplit_alloc,sizeof(FFT_SCALAR),
FORWARD_IK_PERATOM_NONE, FORWARD_IK_PERATOM_NONE,
gc6_buf1,gc6_buf2,MPI_FFT_SCALAR); gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
} }
@ -1321,7 +1321,7 @@ void PPPMDisp::init_coeffs()
converged = qr_alg(A,Q,n); converged = qr_alg(A,Q,n);
if (function[3] && !converged) { if (function[3] && !converged) {
error->all(FLERR, error->all(FLERR,
"Matrix factorization to split dispersion coefficients failed"); "Matrix factorization to split dispersion coefficients failed");
} }
// determine number of used eigenvalues // determine number of used eigenvalues
@ -1409,8 +1409,8 @@ void PPPMDisp::init_coeffs()
utils::logmesg(lmp,fmt::format(" Using {} structure factors\n", utils::logmesg(lmp,fmt::format(" Using {} structure factors\n",
nsplit)); nsplit));
if (nsplit > 9) if (nsplit > 9)
error->warning(FLERR,"Simulations might be very slow " error->warning(FLERR,"Simulations might be very slow "
"because of large number of structure factors"); "because of large number of structure factors");
} }
memory->destroy(A); memory->destroy(A);
@ -4564,11 +4564,11 @@ void PPPMDisp::make_rho_none()
my = m+ny; my = m+ny;
x0 = y0*rho1d_6[1][m]; x0 = y0*rho1d_6[1][m];
for (l = nlower_6; l <= nupper_6; l++) { for (l = nlower_6; l <= nupper_6; l++) {
mx = l+nx; mx = l+nx;
w = x0*rho1d_6[0][l]; w = x0*rho1d_6[0][l];
for (k = 0; k < nsplit; k++) { for (k = 0; k < nsplit; k++) {
density_brick_none[k][mz][my][mx] += w*B[nsplit*type + k]; density_brick_none[k][mz][my][mx] += w*B[nsplit*type + k];
} }
} }
} }
} }
@ -4813,13 +4813,13 @@ void PPPMDisp::poisson_ad(FFT_SCALAR* wk1, FFT_SCALAR* wk2,
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void PPPMDisp::poisson_peratom(FFT_SCALAR* wk1, FFT_SCALAR* wk2, LAMMPS_NS::FFT3d* ft2, void PPPMDisp::poisson_peratom(FFT_SCALAR* wk1, FFT_SCALAR* wk2, LAMMPS_NS::FFT3d* ft2,
double** vcoeff, double** vcoeff2, int nft, double** vcoeff, double** vcoeff2, int nft,
int nxlo_i, int nylo_i, int nzlo_i, int nxlo_i, int nylo_i, int nzlo_i,
int nxhi_i, int nyhi_i, int nzhi_i, int nxhi_i, int nyhi_i, int nzhi_i,
FFT_SCALAR*** v0_pa, FFT_SCALAR*** v1_pa, FFT_SCALAR*** v0_pa, FFT_SCALAR*** v1_pa,
FFT_SCALAR*** v2_pa, FFT_SCALAR*** v2_pa,
FFT_SCALAR*** v3_pa, FFT_SCALAR*** v4_pa, FFT_SCALAR*** v3_pa, FFT_SCALAR*** v4_pa,
FFT_SCALAR*** v5_pa) FFT_SCALAR*** v5_pa)
{ {
// v0 & v1 term // v0 & v1 term
@ -5227,8 +5227,8 @@ poisson_none_ik(int n1, int n2,FFT_SCALAR* dfft_1, FFT_SCALAR* dfft_2,
if (vflag_atom) if (vflag_atom)
poisson_none_peratom(n1,n2, poisson_none_peratom(n1,n2,
v0_pa[n1],v1_pa[n1],v2_pa[n1],v3_pa[n1],v4_pa[n1],v5_pa[n1], v0_pa[n1],v1_pa[n1],v2_pa[n1],v3_pa[n1],v4_pa[n1],v5_pa[n1],
v0_pa[n2],v1_pa[n2],v2_pa[n2],v3_pa[n2],v4_pa[n2],v5_pa[n2]); v0_pa[n2],v1_pa[n2],v2_pa[n2],v3_pa[n2],v4_pa[n2],v5_pa[n2]);
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -5429,8 +5429,8 @@ poisson_none_ad(int n1, int n2, FFT_SCALAR* dfft_1, FFT_SCALAR* dfft_2,
if (vflag_atom) if (vflag_atom)
poisson_none_peratom(n1,n2, poisson_none_peratom(n1,n2,
v0_pa[n1],v1_pa[n1],v2_pa[n1],v3_pa[n1],v4_pa[n1],v5_pa[n1], v0_pa[n1],v1_pa[n1],v2_pa[n1],v3_pa[n1],v4_pa[n1],v5_pa[n1],
v0_pa[n2],v1_pa[n2],v2_pa[n2],v3_pa[n2],v4_pa[n2],v5_pa[n2]); v0_pa[n2],v1_pa[n2],v2_pa[n2],v3_pa[n2],v4_pa[n2],v5_pa[n2]);
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------

8
src/USER-BOCS/compute_pressure_bocs.cpp
View File

@ -231,7 +231,7 @@ double ComputePressureBocs::find_index(double * grid, double value)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
double ComputePressureBocs::get_cg_p_corr(double ** grid, int basis_type, double ComputePressureBocs::get_cg_p_corr(double ** grid, int basis_type,
double vCG) double vCG)
{ {
int i = find_index(grid[0],vCG); int i = find_index(grid[0],vCG);
double correction, deltax = vCG - grid[0][i]; double correction, deltax = vCG - grid[0][i];
@ -259,8 +259,8 @@ double ComputePressureBocs::get_cg_p_corr(double ** grid, int basis_type,
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void ComputePressureBocs::send_cg_info(int basis_type, int sent_N_basis, void ComputePressureBocs::send_cg_info(int basis_type, int sent_N_basis,
double *sent_phi_coeff, int sent_N_mol, double *sent_phi_coeff, int sent_N_mol,
double sent_vavg) double sent_vavg)
{ {
if (basis_type == BASIS_ANALYTIC) { p_basis_type = BASIS_ANALYTIC; } if (basis_type == BASIS_ANALYTIC) { p_basis_type = BASIS_ANALYTIC; }
else else
@ -285,7 +285,7 @@ void ComputePressureBocs::send_cg_info(int basis_type, int sent_N_basis,
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void ComputePressureBocs::send_cg_info(int basis_type, void ComputePressureBocs::send_cg_info(int basis_type,
double ** in_splines, int gridsize) double ** in_splines, int gridsize)
{ {
if (basis_type == BASIS_LINEAR_SPLINE) { p_basis_type = BASIS_LINEAR_SPLINE; } if (basis_type == BASIS_LINEAR_SPLINE) { p_basis_type = BASIS_LINEAR_SPLINE; }
else if (basis_type == BASIS_CUBIC_SPLINE) { p_basis_type = BASIS_CUBIC_SPLINE; } else if (basis_type == BASIS_CUBIC_SPLINE) { p_basis_type = BASIS_CUBIC_SPLINE; }

4
src/fix.cpp
View File

@ -152,7 +152,7 @@ void Fix::modify_params(int narg, char **arg)
if (strcmp(arg[iarg+1],"no") == 0) thermo_energy = 0; if (strcmp(arg[iarg+1],"no") == 0) thermo_energy = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) { else if (strcmp(arg[iarg+1],"yes") == 0) {
if (energy_global_flag == 0 && energy_peratom_flag == 0) if (energy_global_flag == 0 && energy_peratom_flag == 0)
error->all(FLERR,"Illegal fix_modify command"); error->all(FLERR,"Illegal fix_modify command");
thermo_energy = 1; thermo_energy = 1;
} else error->all(FLERR,"Illegal fix_modify command"); } else error->all(FLERR,"Illegal fix_modify command");
iarg += 2; iarg += 2;
@ -161,7 +161,7 @@ void Fix::modify_params(int narg, char **arg)
if (strcmp(arg[iarg+1],"no") == 0) thermo_virial = 0; if (strcmp(arg[iarg+1],"no") == 0) thermo_virial = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) { else if (strcmp(arg[iarg+1],"yes") == 0) {
if (virial_global_flag == 0 && virial_peratom_flag == 0) if (virial_global_flag == 0 && virial_peratom_flag == 0)
error->all(FLERR,"Illegal fix_modify command"); error->all(FLERR,"Illegal fix_modify command");
thermo_virial = 1; thermo_virial = 1;
} else error->all(FLERR,"Illegal fix_modify command"); } else error->all(FLERR,"Illegal fix_modify command");
iarg += 2; iarg += 2;

2
src/fix.h
View File

@ -245,7 +245,7 @@ class Fix : protected Pointers {
void ev_init(int eflag, int vflag) { void ev_init(int eflag, int vflag) {
if ((eflag && thermo_energy) || (vflag && thermo_virial)) ev_setup(eflag, vflag); if ((eflag && thermo_energy) || (vflag && thermo_virial)) ev_setup(eflag, vflag);
else evflag = eflag_either = eflag_global = eflag_atom = else evflag = eflag_either = eflag_global = eflag_atom =
vflag_either = vflag_global = vflag_atom = 0; vflag_either = vflag_global = vflag_atom = 0;
} }
void ev_setup(int, int); void ev_setup(int, int);
void ev_tally(int, int *, double, double, double *); void ev_tally(int, int *, double, double, double *);

2
src/fix_nh.cpp
View File

@ -786,7 +786,7 @@ void FixNH::setup(int /*vflag*/)
t0 = temperature->compute_scalar(); t0 = temperature->compute_scalar();
if (t0 < EPSILON) if (t0 < EPSILON)
error->all(FLERR,"Current temperature too close to zero, " error->all(FLERR,"Current temperature too close to zero, "
"consider using ptemp setting"); "consider using ptemp setting");
} }
} }
t_target = t0; t_target = t0;