scnc
/
qmcpack
mirror of https://github.com/QMCPACK/qmcpack.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

More compact lines.

This commit is contained in:
Ye Luo 2022-01-25 15:56:34 -06:00
parent 45157f3947
commit 1aa169a5a6
2 changed files with 8 additions and 17 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

20
src/QMCHamiltonians/NonLocalECPComponent.cpp
View File

@ -170,12 +170,8 @@ NonLocalECPComponent::RealType NonLocalECPComponent::calculateProjector(RealType
RealType lpolprev = czero;
for (int l = 0; l < lmax; l++)
{
//Not a big difference
//lpol[l+1]=(2*l+1)*zz*lpol[l]-l*lpolprev;
//lpol[l+1]/=(l+1);
lpol[l + 1] = Lfactor1[l] * zz * lpol[l] - l * lpolprev;
lpol[l + 1] *= Lfactor2[l];
lpolprev = lpol[l];
lpol[l + 1] = (Lfactor1[l] * zz * lpol[l] - l * lpolprev) * Lfactor2[l];
lpolprev = lpol[l];
}
RealType lsum = 0.0;
@ -371,12 +367,10 @@ NonLocalECPComponent::RealType NonLocalECPComponent::evaluateOneWithForces(Parti
for (int l = 0; l < lmax; l++)
{
//Legendre polynomial recursion formula.
lpol[l + 1] = Lfactor1[l] * zz * lpol[l] - l * lpolprev;
lpol[l + 1] *= Lfactor2[l];
lpol[l + 1] = (Lfactor1[l] * zz * lpol[l] - l * lpolprev) * Lfactor2[l];
//and for the derivative...
dlpol[l + 1] = Lfactor1[l] * (zz * dlpol[l] + lpol[l]) - l * dlpolprev;
dlpol[l + 1] *= Lfactor2[l];
dlpol[l + 1] = (Lfactor1[l] * (zz * dlpol[l] + lpol[l]) - l * dlpolprev) * Lfactor2[l];
lpolprev = lpol[l];
dlpolprev = dlpol[l];
@ -558,12 +552,10 @@ NonLocalECPComponent::RealType NonLocalECPComponent::evaluateOneWithForces(Parti
for (int l = 0; l < lmax; l++)
{
//Legendre polynomial recursion formula.
lpol[l + 1] = Lfactor1[l] * zz * lpol[l] - l * lpolprev;
lpol[l + 1] *= Lfactor2[l];
lpol[l + 1] = (Lfactor1[l] * zz * lpol[l] - l * lpolprev) * Lfactor2[l];
//and for the derivative...
dlpol[l + 1] = Lfactor1[l] * (zz * dlpol[l] + lpol[l]) - l * dlpolprev;
dlpol[l + 1] *= Lfactor2[l];
dlpol[l + 1] = (Lfactor1[l] * (zz * dlpol[l] + lpol[l]) - l * dlpolprev) * Lfactor2[l];
lpolprev = lpol[l];
dlpolprev = dlpol[l];

5
src/QMCHamiltonians/NonLocalECPotential.deriv.cpp
View File

@ -109,9 +109,8 @@ NonLocalECPComponent::RealType NonLocalECPComponent::evaluateValueAndDerivatives
RealType lpolprev = 0.0;
for (int l = 0; l < lmax; l++)
{
lpol[l + 1] = Lfactor1[l] * zz * lpol[l] - l * lpolprev;
lpol[l + 1] *= Lfactor2[l];
lpolprev = lpol[l];
lpol[l + 1] = (Lfactor1[l] * zz * lpol[l] - l * lpolprev) * Lfactor2[l];
lpolprev = lpol[l];
}
for (int l = 0; l < nchannel; l++, jl++)
Amat[jl] = lpol[angpp_m[l]];