Merge pull request merzlab#389 from hovo1990/cpu_molden_fix

Fixes Segmentation error during MOLDEN export on CPU run
ohearnk · Jan 28, 2025 · d827934 · d827934
2 parents 4fffa46 + 65f8533
commit d827934
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Showing 2 changed files with 9 additions and 4 deletions.
diff --git a/src/modules/quick_scf_module.f90 b/src/modules/quick_scf_module.f90
@@ -807,12 +807,15 @@ subroutine electdiis(jscf,ierr)
 #endif
         if (quick_method%debug)  call debug_SCF(jscf)
      enddo
-  
-#if (defined CUDA || defined CUDA_MPIV) && !defined(HIP)
+
+
      if(master .and. write_molden) then 
          quick_molden%nscf_snapshots(quick_molden%iexport_snapshot)=jscf 
      endif
 
+#if (defined CUDA || defined CUDA_MPIV) && !defined(HIP)
+
+
      ! sign of the coefficient matrix resulting from cusolver is not consistent
      ! with rest of the code (e.g. gradients). We have to correct this.
      call scalarMatMul(quick_qm_struct%co,nbasis,nbasis,-1.0d0)

diff --git a/src/modules/quick_uscf_module.f90 b/src/modules/quick_uscf_module.f90
@@ -908,12 +908,14 @@ subroutine uelectdiis(jscf,ierr)
 #endif
         !if (quick_method%debug)  call debug_SCF(jscf)
      enddo
-
-#if (defined CUDA || defined CUDA_MPIV) && !defined(HIP)
+
      if(master .and. write_molden) then
          quick_molden%nscf_snapshots(quick_molden%iexport_snapshot)=jscf
      endif  
 
+#if (defined CUDA || defined CUDA_MPIV) && !defined(HIP)
+
+
      ! sign of the coefficient matrix resulting from cusolver is not consistent
      ! with rest of the code (e.g. gradients). We have to correct this.
      call scalarMatMul(quick_qm_struct%co,nbasis,nbasis,-1.0d0)