fix: modify velocity operator and case 101_PW_15_lowz (#1477)

* fix: modify velocity operator * fix: mpi cores can be larger than z-fft grids fix case 101_PW_15_lowz's failing change case 101_PW_15_lowz. It has larger total energy and will not be ignored by Autotest.sh
deepmodeling · Nov 7, 2022 · 548f8b9 · 548f8b9
1 parent 5a9b47a
commit 548f8b9
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Showing 10 changed files with 2,016 additions and 2,011 deletions.
diff --git a/source/Makefile.Objects b/source/Makefile.Objects
@@ -206,6 +206,7 @@ OBJS_HAMILT=hamilt_pw.o\
     nonlocal.o\
     ekinetic_pw.o\
     veff_pw.o\
+    veff.o\
     nonlocal_pw.o\
     meta_pw.o\
     velocity_pw.o\

diff --git a/source/module_hamilt/ks_pw/veff_pw.cpp b/source/module_hamilt/ks_pw/veff_pw.cpp
@@ -17,13 +17,14 @@ Veff<OperatorPW<FPTYPE, Device>>::Veff(
     // this->veff = veff_in;
     // TODO: add an GPU veff array
     this->veff = veff_in[0].c;
+    //note: "veff = nullptr" means that this core does not treat potential but still treats wf. 
     this->veff_col = veff_in[0].nc;
     this->wfcpw = wfcpw_in;
     resize_memory_op()(this->ctx, this->porter, this->wfcpw->nmaxgr);
     if (this->npol != 1) {
         resize_memory_op()(this->ctx, this->porter1, this->wfcpw->nmaxgr);
     }
-    if (this->isk == nullptr || this->veff == nullptr || this->wfcpw == nullptr) {
+    if (this->isk == nullptr || this->wfcpw == nullptr) {
         ModuleBase::WARNING_QUIT("VeffPW", "Constuctor of Operator::VeffPW is failed, please check your code!");
     }
 }

diff --git a/source/src_pw/ABACUS-PW.x b/source/src_pw/ABACUS-PW.x
diff --git a/source/src_pw/VNL_grad_pw.cpp b/source/src_pw/VNL_grad_pw.cpp
@@ -121,7 +121,9 @@ void pseudopot_cell_vnl::getgradq_vnl(const int ik)
 					if(ggnorm < 1e-8)
 						tmpgradvkb(id, ih, ig) = 0.0;
 					else
-			    		tmpgradvkb(id, ih, ig) = ylm(lm, ig) * dvq [ig] * gg[id] / ggnorm + dylm[id](lm, ig) * vq [ig];
+
+			    		tmpgradvkb(id, ih, ig) = ylm(lm, ig) * dvq [ig] * gg[id] / ggnorm 
+												+ dylm[id](lm, ig)/GlobalC::wfcpw->tpiba * vq [ig];//note: dylm/d(tpiba * gx) = 1/tpiba * dylm/dgx
                     tmpvkb(ih, ig) = ylm(lm,ig) * vq[ig];
 			    }
             }
@@ -143,8 +145,9 @@ void pseudopot_cell_vnl::getgradq_vnl(const int ik)
 					for (int ig = 0;ig < npw;++ig)
 					{
                 	    std::complex<double> skig = sk[ig];
+						std::complex<double> dskig = ModuleBase::NEG_IMAG_UNIT * (GlobalC::ucell.atoms[it].tau[ia][id] * GlobalC::wfcpw->lat0) * skig;
                 	    pvkb[ig] = tmpvkb(ih, ig) * skig * pref;
-						pgvkb[ig] = tmpgradvkb(id, ih, ig) * skig * pref;
+						pgvkb[ig] = tmpgradvkb(id, ih, ig) * skig * pref +  tmpvkb(ih, ig) * dskig * pref;;
 					}
 				} //end id
 				++jkb;

diff --git a/tests/integrate/101_PW_15_lowz/INPUT b/tests/integrate/101_PW_15_lowz/INPUT
@@ -3,7 +3,7 @@ INPUT_PARAMETERS
 suffix			autotest
 calculation     scf
 ntype			1
-nbands			6
+nbands			10
 symmetry		1
 pseudo_dir	../../PP_ORB
 dft_functional  scan
@@ -18,8 +18,8 @@ scf_nmax			2
 basis_type		pw
 
 #Parameters (4.Smearing)
-smearing_method		gauss
-smearing_sigma		0.002
+smearing_method		fd
+smearing_sigma		0.1
 
 #Parameters (5.Mixing)
 mixing_type		pulay

diff --git a/tests/integrate/101_PW_15_lowz/result.ref b/tests/integrate/101_PW_15_lowz/result.ref
@@ -1,3 +1,3 @@
-etotref -0.03063241935806423
-etotperatomref -0.0153162097
-totaltimeref 
+etotref -1.951262029865761
+etotperatomref -0.9756310149
+totaltimeref 0.27188
diff --git a/tests/integrate/186_PW_NLKG_100/refOnsager.txt b/tests/integrate/186_PW_NLKG_100/refOnsager.txt
diff --git a/tests/integrate/186_PW_NLKG_100/result.ref b/tests/integrate/186_PW_NLKG_100/result.ref
@@ -1,4 +1,4 @@
 etotref -150.4802166062103
 etotperatomref -150.4802166062
 CompareH_Failed 0
-totaltimeref 0.62690
+totaltimeref 0.64951
diff --git a/tests/integrate/186_PW_SNLKG_10D10S/refOnsager.txt b/tests/integrate/186_PW_SNLKG_10D10S/refOnsager.txt
diff --git a/tests/integrate/186_PW_SNLKG_10D10S/result.ref b/tests/integrate/186_PW_SNLKG_10D10S/result.ref
@@ -1,4 +1,4 @@
 etotref 0
 etotperatomref 0.0000000000
 CompareH_Failed 0
-totaltimeref 2.3285
+totaltimeref 2.4277