Update ROPTLITE URL to use the master branch and fix LAPACK function call in berryphase

Author: Kai Luo

CMakeLists.txt

@@ -761,7 +761,8 @@ include(FetchContent)
     # GIT_TAG "origin/master"
     # GIT_SHALLOW TRUE
     # GIT_PROGRESS TRUE)
-    URL "https://codeload.github.com/kluonj/roptlite/tar.gz/v1.0.1"
+    # URL "https://codeload.github.com/kluonj/roptlite/tar.gz/v1.0.1"
+    URL "https://codeload.github.com/kluonj/roptlite/tar.gz/master"
   )
   FetchContent_MakeAvailable(ROPTLITE)
   target_link_libraries(${ABACUS_BIN_NAME} ROPTLITE)

source/source_io/berryphase.cpp

@@ -313,7 +313,7 @@ double berryphase::stringPhase(const UnitCell& ucell,
             std::complex<double> det(1.0, 0.0);
             int info = 0;
             std::vector<int> ipiv(nbands);
-            LapackConnector::getrf(LapackConnector::RowMajor, nbands, nbands, mat.c, nbands, ipiv.data());
+            LapackConnector::zgetrf(nbands, nbands, mat, nbands, ipiv.data(), &info);
             for (int ib = 0; ib < nbands; ib++)
             {
                 if (ipiv[ib] != (ib + 1)) {

source/source_io/ctrl_scf_lcao.cpp

@@ -27,7 +27,7 @@
 #include "source_lcao/module_ri/Exx_LRI_interface.h" // use EXX codes
 #include "source_lcao/module_ri/RPA_LRI.h" // use RPA code
 #endif
-// #include "source_lcao/module_rdmft/rdmft.h" // use RDMFT codes
+#include "source_lcao/module_rdmft/rdmft.h" // use RDMFT codes
 #include "source_io/to_qo.h" // use toQO
 
 namespace ModuleIO
@@ -399,17 +399,17 @@ void ctrl_scf_lcao(UnitCell& ucell,
         }
         rdmft_solver.update_elec(ucell, occ_num, *psi);
 
-    //     //! initialize the gradients of Etotal with respect to occupation numbers and wfc,
-    //     //! and set all elements to 0.
-    //     //! dedocc = d E/d Occ_Num
-    //     ModuleBase::matrix dedocc(pelec->wg.nr, pelec->wg.nc, true);
+        //! initialize the gradients of Etotal with respect to occupation numbers and wfc,
+        //! and set all elements to 0.
+        //! dedocc = d E/d Occ_Num
+        ModuleBase::matrix dedocc(pelec->wg.nr, pelec->wg.nc, true);
 
-    //     //! dedwfc = d E/d wfc
-    //     psi::Psi<TK> dedwfc(psi->get_nk(), psi->get_nbands(), psi->get_nbasis(), kv.ngk, true);
-    //     dedwfc.zero_out();
+        //! dedwfc = d E/d wfc
+        psi::Psi<TK> dedwfc(psi->get_nk(), psi->get_nbands(), psi->get_nbasis(), kv.ngk, true);
+        dedwfc.zero_out();
 
-    //     double etot_rdmft = rdmft_solver.run(dedocc, dedwfc);
-    // }
+        double etot_rdmft = rdmft_solver.run(dedocc, dedwfc);
+    }
 
     //------------------------------------------------------------------
     //! 17) Output quasi orbitals