void Jastrow_threebody_piece_diffspin::getParmDeriv(const Array3 <doublevar> & eibasis,
const Array3 <doublevar> & eebasis,
Parm_deriv_return & deriv) {
//cout << "Jastrow_threebody_piece_diffspin::getParmDeriv" << endl;
assert(eibasis.GetDim(1) >= parm_centers.GetDim(0));
int natoms=parm_centers.GetDim(0);
int nelectrons=eebasis.GetDim(0);
const doublevar tiny=1e-14;
//cout << "updateLap " << endl;
for(int at=0; at < natoms; at++) {
int p=parm_centers(at);
for(int i=0; i< _nparms(p); i++) {
int k=klm(i,0), el=klm(i,1), m=klm(i,2);
for(int e=0; e< nelectrons; e++) {
if(fabs(eibasis(e,at,k)) > tiny
|| fabs(eibasis(e,at,el)) > tiny) {
for(int j=e+1; j< nelectrons; j++) {
int s=(j < nspin_up) != (e < nspin_up);
int index=linear_parms(s)(p,i);
doublevar vkl=(//eibasis(e,at,k)*eibasis(j,at,el)
+eibasis(j,at,k)*eibasis(e,at,el));
deriv.gradient(index)+=vkl*eebasis(e,j,m);
}
}
}
}
}
}
//-----------------------------------------------------------
void Jastrow_threebody_piece_diffspin::updateVal(int e,
const Array4 <doublevar> & eibasis,
const Array3 <doublevar> & eebasis,
Array1 <doublevar> & updated_val) {
assert(eibasis.GetDim(1) >= parm_centers.GetDim(0));
int natoms=parm_centers.GetDim(0);
int nelectrons=eebasis.GetDim(0);
int s;
const doublevar tiny=1e-14;
//cout << "updateLap " << endl;
for(int at=0; at < natoms; at++) {
int p=parm_centers(at);
for(int i=0; i< _nparms(p); i++) {
int k=klm(i,0), el=klm(i,1), m=klm(i,2);
if(fabs(eibasis(e,at,k,0)) > tiny
|| fabs(eibasis(e,at,el,0)) > tiny) {
for(int j=0; j< e; j++) {
s=(j < nspin_up) != (e < nspin_up);
doublevar vkl=unique_parameters_spin(s)(p,i)*(eibasis(e,at,k,0)*eibasis(j,at,el,0)
//+eibasis(j,at,k,0)*eibasis(e,at,el,0)
);
updated_val(j)+=vkl*eebasis(j,m,0);
}
for(int j=e+1; j< nelectrons; j++) {
s=(j < nspin_up) != (e < nspin_up);
doublevar vkl=unique_parameters_spin(s)(p,i)*(//eibasis(e,at,k,0)*eibasis(j,at,el,0)
+eibasis(j,at,k,0)*eibasis(e,at,el,0));
updated_val(j)+=vkl*eebasis(j,m,0);
}
}
}
}
}
int Jastrow_threebody_piece_diffspin::writeinput(string & indent, ostream & os) {
if(freeze) os << indent << "FREEZE" << endl;
for(int i=0; i< unique_parameters_spin(0).GetDim(0); i++) {
os << indent << "LIKE_COEFFICIENTS { " << parm_labels[i] << " ";
for(int j=0; j< _nparms(i); j++)
os << unique_parameters_spin(0)(i,j) << " ";
os << " } " << endl;
}
for(int i=0; i< unique_parameters_spin(1).GetDim(0); i++) {
os << indent << "UNLIKE_COEFFICIENTS { " << parm_labels[i] << " ";
for(int j=0; j< _nparms(i); j++)
os << unique_parameters_spin(1)(i,j) << " ";
os << " } " << endl;
}
os << indent << "SM_TERMS {\n";
for(int i=0; i< klm.GetDim(0); i++) {
os << indent << " ";
for(int j=0; j< klm.GetDim(1); j++) {
os << klm(i,j) << " ";
}
os << endl;
}
os << indent << "}\n";
return 1;
}
//--------------------------------------------------------------------------
//start: added for ei back-flow
void Jastrow_threebody_piece_diffspin::updateVal_E_I(int e,
const Array4 <doublevar> & eibasis,
const Array3 <doublevar> & eebasis,
Array3 <doublevar> & lap) {
//cout << "Jastrow_threebody_piece::updateLap_E_I" << endl;
if(eebasis.GetDim(1)<eebasis_max)
error("Need more eebasis functions in three-body spin");
int natoms=parm_centers.GetDim(0);
int nelectrons=eebasis.GetDim(0);
assert(lap.GetDim(2) >= 5);
assert(lap.GetDim(0) >= nelectrons);
assert(eibasis.GetDim(1) >= parm_centers.GetDim(0));
assert(lap.GetDim(1) >= natoms);
int s;
const doublevar tiny=1e-14;
//cout << "updateLap " << endl;
for(int at=0; at < natoms; at++) {
int p=parm_centers(at);
for(int i=0; i< _nparms(p); i++) {
doublevar parm;
int k=klm(i,0), el=klm(i,1), m=klm(i,2);
if(fabs(eibasis(e,at,k,0)) > tiny
|| fabs(eibasis(e,at,el,0)) > tiny) {
for(int j=0; j< e; j++) {
s=(j < nspin_up) != (e < nspin_up);
parm=unique_parameters_spin(s)(p,i);
doublevar vkl=parm*(eibasis(e,at,k,0)*eibasis(j,at,el,0)
//+eibasis(j,at,k,0)*eibasis(e,at,el,0)
);
lap(e,at,0)+=vkl*eebasis(j,m,0);
}
for(int j=e+1; j< nelectrons; j++) {
s=(j < nspin_up) != (e < nspin_up);
parm=unique_parameters_spin(s)(p,i);
doublevar vkl=parm*(eibasis(e,at,k,0)*eibasis(j,at,el,0)
//+eibasis(j,at,k,0)*eibasis(e,at,el,0)
);
lap(e,at,0)+=vkl*eebasis(j,m,0);
}
}
}
}
}
///< The function evaluates the value of Y_l_m(p) coefficient up to lmax band.
///< coeffs array should have at least NumShTerms(lmax) elements.
void ShEvaluate(float3 const& p, int lmax, float* coefs)
{
// Initialize the array by the values of Legendre polynomials
EvaluateLegendrePolynomial(p.z, lmax, coefs);
// Normalization coefficients
std::vector<float> klm(NumShTerms(lmax));
for (int l = 0; l <= lmax; ++l)
{
for (int m = -l; m <= l; ++m)
{
klm[ShIndex(l, m)] = K(l, m);
}
}
// Calculate cos(mphi) and sin(mphi) values
std::vector<float> cosmphi(lmax + 1);
std::vector<float> sinmphi(lmax + 1);
float xylen = std::sqrt(std::max(0.f, 1.f - p.z*p.z));
// If degenerate set to 0 and 1
if (xylen == 0.f)
{
for (int i = 0; i <= lmax; ++i)
{
sinmphi[i] = 0.f;
cosmphi[i] = 1.f;
}
}
else
{
SinCosIndexed(p.y / xylen, p.x / xylen, lmax+1, &sinmphi[0], &cosmphi[0]);
}
// Multiply in normalization coeffs and sin and cos where needed
const float sqrt2 = std::sqrt(2.f);
for (int l = 0; l <= lmax; ++l)
{
// For negative multiply by sin and Klm
for (int m = -l; m < 0; ++m)
{
coefs[ShIndex(l, m)] = sqrt2 * klm[ShIndex(l, m)] * coefs[ShIndex(l, -m)] * sinmphi[-m];
}
// For 0 multiply by Klm
coefs[ShIndex(l, 0)] *= klm[ShIndex(l, 0)];
// For positive multiply by cos and Klm
for (int m = 1; m <= l; ++m)
{
coefs[ShIndex(l, m)] *= sqrt2 * klm[ShIndex(l, m)] * cosmphi[m];
}
}
}
void Jastrow_threebody_piece_diffspin::updateLap_E_I(int e,
const Array4 <doublevar> & eibasis,
const Array3 <doublevar> & eebasis,
Array3 <doublevar> & lap) {
//cout << "Jastrow_threebody_piece::updateLap_E_I" << endl;
int natoms=parm_centers.GetDim(0);
int nelectrons=eebasis.GetDim(0);
if(eebasis.GetDim(1)<eebasis_max)
error("Need more eebasis functions in three-body spin");
assert(lap.GetDim(2) >= 5);
assert(lap.GetDim(0) >= nelectrons);
assert(eibasis.GetDim(1) >= parm_centers.GetDim(0));
assert(lap.GetDim(1) >= natoms);
Array1 <doublevar> vkl_e(5); //derivative wrt e of a_e a_j + a_j a_e
Array1 <doublevar> vkl_j(5); //wrt j
int s;
const doublevar tiny=1e-14;
//cout << "updateLap " << endl;
for(int at=0; at < natoms; at++) {
int p=parm_centers(at);
for(int i=0; i< _nparms(p); i++) {
doublevar parm;
int k=klm(i,0), el=klm(i,1), m=klm(i,2);
if(fabs(eibasis(e,at,k,0)) > tiny
|| fabs(eibasis(e,at,el,0)) > tiny) {
for(int j=0; j< e; j++) {
s=(j < nspin_up) != (e < nspin_up);
parm=unique_parameters_spin(s)(p,i);
doublevar vkl=parm*(eibasis(e,at,k,0)*eibasis(j,at,el,0)
//+eibasis(j,at,k,0)*eibasis(e,at,el,0)
);
for(int d=1; d< 5; d++) {
vkl_e[d]=parm*(eibasis(e,at,k,d)*eibasis(j,at,el,0)
//+eibasis(j,at,k,0)*eibasis(e,at,el,d)
);
vkl_j[d]=parm*(eibasis(e,at,k,0)*eibasis(j,at,el,d)
//+eibasis(j,at,k,d)*eibasis(e,at,el,0)
);
}
lap(e,at,0)+=vkl*eebasis(j,m,0);
doublevar dot_e=0, dot_j=0;
for(int d=1; d< 4; d++) {
lap(e,at,d)+=vkl_e[d]*eebasis(j,m,0);
lap(e,at,d)-=vkl*eebasis(j,m,d);
lap(j,at,d)+=vkl_j[d]*eebasis(j,m,0);
lap(j,at,d)+=vkl*eebasis(j,m,d);
dot_e+=vkl_e[d]*eebasis(j,m,d);
dot_j+=vkl_j[d]*eebasis(j,m,d);
}
lap(e,at,4)+=vkl*eebasis(j,m,4);
lap(j,at,4)+=vkl*eebasis(j,m,4);
lap(e,at,4)+=vkl_e[4]*eebasis(j,m,0);
lap(j,at,4)+=vkl_j[4]*eebasis(j,m,0);
lap(e,at,4)-=2*dot_e;
lap(j,at,4)+=2*dot_j;
}
for(int j=e+1; j< nelectrons; j++) {
s=(j < nspin_up) != (e < nspin_up);
parm=unique_parameters_spin(s)(p,i);
doublevar vkl=parm*(eibasis(e,at,k,0)*eibasis(j,at,el,0)
//+eibasis(j,at,k,0)*eibasis(e,at,el,0)
);
for(int d=1; d< 5; d++) {
vkl_e[d]=parm*(eibasis(e,at,k,d)*eibasis(j,at,el,0)
//+eibasis(j,at,k,0)*eibasis(e,at,el,d)
);
vkl_j[d]=parm*(eibasis(e,at,k,0)*eibasis(j,at,el,d)
//+eibasis(j,at,k,d)*eibasis(e,at,el,0)
);
}
lap(e,at,0)+=vkl*eebasis(j,m,0);
doublevar dot_e=0, dot_j=0;
for(int d=1; d< 4; d++) {
lap(e,at,d)+=vkl_e[d]*eebasis(j,m,0);
lap(e,at,d)+=vkl*eebasis(j,m,d);
lap(j,at,d)+=vkl_j[d]*eebasis(j,m,0);
lap(j,at,d)-=vkl*eebasis(j,m,d);
dot_e+=vkl_e[d]*eebasis(j,m,d);
dot_j+=vkl_j[d]*eebasis(j,m,d);
}
lap(e,at,4)+=vkl*eebasis(j,m,4);
lap(j,at,4)+=vkl*eebasis(j,m,4);
lap(e,at,4)+=vkl_e[4]*eebasis(j,m,0);
lap(j,at,4)+=vkl_j[4]*eebasis(j,m,0);
lap(e,at,4)+=2*dot_e;
lap(j,at,4)-=2*dot_j;
}
}
}
}
//cout<<"Done"<<endl;
}
int Jastrow_threebody_piece_diffspin::make_default_list() {
klm.Resize(12,3);
klm(0,0)=1; klm(0,1)=1; klm(0,2)=0;
klm(1,0)=1; klm(1,1)=0; klm(1,2)=1;
klm(2,0)=1; klm(2,1)=1; klm(2,2)=1;
klm(3,0)=2; klm(3,1)=2; klm(3,2)=0;
klm(4,0)=2; klm(4,1)=0; klm(4,2)=1;
klm(5,0)=2; klm(5,1)=0; klm(5,2)=2;
klm(6,0)=2; klm(6,1)=2; klm(6,2)=2;
klm(7,0)=3; klm(7,1)=3; klm(7,2)=0;
klm(8,0)=3; klm(8,1)=0; klm(8,2)=2;
klm(9,0)=3; klm(9,1)=3; klm(9,2)=2;
klm(10,0)=1; klm(10,1)=2; klm(10,2)=2;
klm(11,0)=2; klm(11,1)=3; klm(11,2)=2;
return 12;
}
void Jastrow_threebody_piece_diffspin::set_up(vector <string> & words,
System * sys) {
//cout <<"Start Jastrow_threebody_piece_diffspin::set_up"<<endl;
vector<string> atomnames;
sys->getAtomicLabels(atomnames);
unique_parameters_spin.Resize(2);
linear_parms.Resize(2);
int tmpcounter=0;
for(int s=0;s<unique_parameters_spin.GetSize();s++){
get_onebody_parms_diffspin(words, atomnames, unique_parameters_spin(s),s,
_nparms, parm_labels,
linear_parms(s), tmpcounter, parm_centers);
}
if(unique_parameters_spin(0).GetDim(0)!=unique_parameters_spin(1).GetDim(0))
error("Need same amount of LIKE_COEFFICIENTS and UNLIKE_COEFFICIENTS sections in three body");
if(unique_parameters_spin(0).GetDim(1)!=unique_parameters_spin(1).GetDim(1))
error("Need same amount of LIKE_COEFFICIENTS and UNLIKE_COEFFICIENTS parameters in three body");
unsigned int pos=0;
int maxnparms=0;
vector <string> klm_list;
if(readsection(words,pos=0,klm_list,"SM_TERMS")) {
if(klm_list.size()%3 !=0)
error("SM_TERMS must contain a multiple of 3 elements");
maxnparms=klm_list.size()/3;
int counter=0;
klm.Resize(maxnparms,3);
for(int i=0; i< maxnparms; i++) {
for(int j=0; j< 3; j++) {
klm(i,j)=atoi(klm_list[counter++].c_str());
}
}
}
else maxnparms=make_default_list();
int natoms=atomnames.size();
eebasis_max=0;
eibasis_max.Resize(natoms);
eibasis_max=0;
for(int at=0; at< natoms; at++) {
if(nparms(at) > maxnparms)
error("too many three-body spin parameters on ", atomnames[at]);
for(int p=0; p < nparms(at); p++) {
if(eibasis_max(at) <= klm(p,0)) eibasis_max(at)=klm(p,0)+1;
if(eibasis_max(at) <= klm(p,1)) eibasis_max(at)=klm(p,1)+1;
if(eebasis_max <= klm(p,2)) eebasis_max=klm(p,2)+1;
}
}
freeze=haskeyword(words, pos=0, "FREEZE");
nspin_up=sys->nelectrons(0);
nelectrons=sys->nelectrons(0)+sys->nelectrons(1);
//cout <<"End Jastrow_threebody_piece_diffspin::set_up"<<endl;
}
