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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4589 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2010-08-25 17:03:55 +00:00
parent 02adb67715
commit a5f54fa1e2
16 changed files with 160 additions and 144 deletions
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28
src/min_hftn.cpp
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@ -180,7 +180,7 @@ void MinHFTN::reset_vectors()
int n = NUM_HFTN_ATOM_BASED_VECTORS;
for (int m = 0; m < nextra_atom; m++) {
extra_nlen[m] = extra_peratom[m] * atom->nlocal;
requestor[m]->min_pointers(&xextra_atom[m], &fextra_atom[m]);
requestor[m]->min_xf_pointers(m,&xextra_atom[m],&fextra_atom[m]);
for (int i = 0; i < NUM_HFTN_ATOM_BASED_VECTORS; i++)
_daExtraAtom[i][m] = fix_minimize->request_vector (n++);
}
@ -323,6 +323,7 @@ int MinHFTN::execute_hftn_(const bool bPrintProgress,
int n = extra_nlen[m];
for (int i = 0; i < n; i++)
xatom[i] = xkAtom[i];
requestor[m]->min_x_set(m);
}
}
dFinalEnergy = energy_force (0);
@ -366,6 +367,7 @@ int MinHFTN::execute_hftn_(const bool bPrintProgress,
int n = extra_nlen[m];
for (int i = 0; i < n; i++)
xatom[i] = xkAtom[i] + pAtom[i];
requestor[m]->min_x_set(m);
}
}
if (nextra_global)
@ -485,6 +487,7 @@ int MinHFTN::execute_hftn_(const bool bPrintProgress,
int n = extra_nlen[m];
for (int i = 0; i < n; i++)
xatom[i] = xkAtom[i];
requestor[m]->min_x_set(m);
}
}
bHaveEvaluatedAtX = false;
@ -651,12 +654,13 @@ bool MinHFTN::compute_inner_cg_step_(const double dTrustRadius,
}
if (nextra_atom) {
for (int m = 0; m < nextra_atom; m++) {
double * fatom = fextra_atom[m];
double * rAtom = _daExtraAtom[VEC_CG_R][m];
double * dAtom = _daExtraAtom[VEC_CG_D][m];
int n = extra_nlen[m];
for (int i = 0; i < n; i++) {
rAtom[i] = fextra_atom[m][i];
dAtom[i] = fextra_atom[m][i];
rAtom[i] = fatom[i];
dAtom[i] = fatom[i];
}
}
}
@ -716,6 +720,7 @@ bool MinHFTN::compute_inner_cg_step_(const double dTrustRadius,
int n = extra_nlen[m];
for (int i = 0; i < n; i++)
xatom[i] = xkAtom[i];
requestor[m]->min_x_set(m);
}
}
dEnergyAtX = energy_force (0);
@ -947,10 +952,11 @@ double MinHFTN::calc_grad_dot_v_using_mpi_(const int nIx) const
dGradDotVLocal += - _daAVectors[nIx][i] * fvec[i];
if (nextra_atom) {
for (int m = 0; m < nextra_atom; m++) {
double * fatom = fextra_atom[m];
double * iAtom = _daExtraAtom[nIx][m];
int n = extra_nlen[m];
for (int i = 0; i < n; i++)
dGradDotVLocal += - iAtom[i] * fextra_atom[m][i];
dGradDotVLocal += - iAtom[i] * fatom[i];
}
}
@ -1396,6 +1402,7 @@ void MinHFTN::evaluate_dir_der_(const bool bUseForwardDiffs,
int n = extra_nlen[m];
for (int i = 0; i < n; i++)
xatom[i] += dEps * iAtom[i];
requestor[m]->min_x_set(m);
}
}
energy_force (0);
@ -1410,10 +1417,11 @@ void MinHFTN::evaluate_dir_der_(const bool bUseForwardDiffs,
_daAVectors[VEC_DIF2][i] = fvec[i];
if (nextra_atom) {
for (int m = 0; m < nextra_atom; m++) {
double * fatom = fextra_atom[m];
double * d2Atom = _daExtraAtom[VEC_DIF2][m];
int n = extra_nlen[m];
for (int i = 0; i < n; i++)
d2Atom[i] = fextra_atom[m][i];
d2Atom[i] = fatom[i];
}
}
@ -1431,6 +1439,7 @@ void MinHFTN::evaluate_dir_der_(const bool bUseForwardDiffs,
int n = extra_nlen[m];
for (int i = 0; i < n; i++)
xatom[i] += d1Atom[i];
requestor[m]->min_x_set(m);
}
}
dNewEnergy = energy_force (0);
@ -1490,6 +1499,7 @@ void MinHFTN::evaluate_dir_der_(const bool bUseForwardDiffs,
int n = extra_nlen[m];
for (int i = 0; i < n; i++)
xatom[i] += dEps * iAtom[i];
requestor[m]->min_x_set(m);
}
}
energy_force (0);
@ -1504,10 +1514,11 @@ void MinHFTN::evaluate_dir_der_(const bool bUseForwardDiffs,
_daAVectors[VEC_DIF2][i] = fvec[i];
if (nextra_atom) {
for (int m = 0; m < nextra_atom; m++) {
double * fatom = fextra_atom[m];
double * d2Atom = _daExtraAtom[VEC_DIF2][m];
int n = extra_nlen[m];
for (int i = 0; i < n; i++)
d2Atom[i] = fextra_atom[m][i];
d2Atom[i] = fatom[i];
}
}
@ -1525,6 +1536,7 @@ void MinHFTN::evaluate_dir_der_(const bool bUseForwardDiffs,
int n = extra_nlen[m];
for (int i = 0; i < n; i++)
xatom[i] = d1Atom[i] - dEps * iAtom[i];
requestor[m]->min_x_set(m);
}
}
energy_force (0);
@ -1544,11 +1556,12 @@ void MinHFTN::evaluate_dir_der_(const bool bUseForwardDiffs,
(fvec[i] - _daAVectors[VEC_DIF2][i]) / (2.0 * dEps);
if (nextra_atom) {
for (int m = 0; m < nextra_atom; m++) {
double * fatom = fextra_atom[m];
double * iAtom = _daExtraAtom[nIxResult][m];
double * d2Atom = _daExtraAtom[VEC_DIF2][m];
int n = extra_nlen[m];
for (int i = 0; i < n; i++)
iAtom[i] = (fextra_atom[m][i] - d2Atom[i]) / (2.0 + dEps);
iAtom[i] = (fatom[i] - d2Atom[i]) / (2.0 + dEps);
}
}
@ -1567,6 +1580,7 @@ void MinHFTN::evaluate_dir_der_(const bool bUseForwardDiffs,
int n = extra_nlen[m];
for (int i = 0; i < n; i++)
xatom[i] = d1Atom[i];
requestor[m]->min_x_set(m);
}
}
dNewEnergy = energy_force (0);