Merge pull request #4855 from rcclay/pbc_ion_derivs

Backend Changes to Make PBC ACForces Correct
QMCPACK · Dec 5, 2023 · 7dcfe2f · 7dcfe2f
2 parents 247067f + 1287e3e
commit 7dcfe2f
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Showing 7 changed files with 520 additions and 61 deletions.
diff --git a/src/QMCHamiltonians/NonLocalECPComponent.cpp b/src/QMCHamiltonians/NonLocalECPComponent.cpp
@@ -857,7 +857,9 @@ void NonLocalECPComponent::evaluateOneBodyOpMatrixdRContribution(ParticleSet& W,
       for (int iorb = 0; iorb < norbs; iorb++)
       {
         //this is for diagonal case.
-        udotgradpsimat[j][iorb] = dot(gradphimat[j][iorb], rrotsgrid_m[j]);
+        //The GradType is necessary here, since rrotsgrid_m is real.  This dot() will only return the real part in this case.  
+        //Does correct thing if both entries are complex.
+        udotgradpsimat[j][iorb] = dot(gradphimat[j][iorb], GradType(rrotsgrid_m[j]));
         wfgradmat[j][iorb]      = gradphimat[j][iorb] - dr * (udotgradpsimat[j][iorb] * rinv);
         gpot[iorb] += dvdr_prefactor[j] * phimat[j][iorb];
         glpoly[iorb] += dlpoly_prefactor[j] * phimat[j][iorb];

diff --git a/src/QMCHamiltonians/tests/CMakeLists.txt b/src/QMCHamiltonians/tests/CMakeLists.txt
@@ -44,11 +44,17 @@ maybe_symlink(${UTEST_HDF_INPUT} ${UTEST_DIR}/diamondC_1x1x1.pwscf.h5)
 set(UTEST_HDF_INPUT2 ${qmcpack_SOURCE_DIR}/tests/solids/hcpBe_1x1x1_pp/pwscf.pwscf.h5)
 maybe_symlink(${UTEST_HDF_INPUT2} ${UTEST_DIR}/hcpBe.pwscf.h5)
 
+set(UTEST_HDF_INPUT5 ${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1-Gaussian_pp_Tw_cplx/C_diamond-twist-third.h5)
+maybe_symlink(${UTEST_HDF_INPUT5} ${UTEST_DIR}/C_diamond-twist-third.h5)
+
+set(UTEST_HDF_INPUT5 ${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1-Gaussian_pp_Tw_cplx/C_diamond-twist-third-cart.h5)
+maybe_symlink(${UTEST_HDF_INPUT5} ${UTEST_DIR}/C_diamond-twist-third-cart.h5)
+
 foreach(fname Na2.structure.xml simple.txt)
   maybe_symlink(${CMAKE_CURRENT_SOURCE_DIR}/${fname} ${UTEST_DIR}/${fname})
 endforeach()
 
-foreach(fname cn.wfnoj.xml cn.wfj.xml cn.msd-wfnoj.xml cn.msd-wfj.xml)
+foreach(fname cn.wfnoj.xml cn.wfj.xml cn.msd-wfnoj.xml cn.msd-wfj.xml C_diamond-twist-third-cart.wfj.xml)
   maybe_symlink(${qmcpack_SOURCE_DIR}/src/QMCWaveFunctions/tests/${fname} ${UTEST_DIR}/${fname})
 endforeach()