Merge pull request SPARC-X#169 from YaphetS-jx/dev

TBPM-learner · Apr 11, 2023 · 7d12d3d · 7d12d3d
2 parents c68b0ae + e6124be
commit 7d12d3d
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Showing 4 changed files with 11 additions and 5 deletions.
diff --git a/ChangeLog b/ChangeLog
@@ -3,6 +3,12 @@
 -Name
 -changes
 
+--------------
+Apr 11, 2023
+Name: Xin Jing
+Changes: (eigenSolver.c, eigenSolverKpt.c)
+1. Chane SPARCX_ACCEL flag
+
 --------------
 Apr 10, 2023
 Name: Boqin Zhang

diff --git a/src/eigenSolver.c b/src/eigenSolver.c
@@ -330,7 +330,7 @@ void CheFSI(SPARC_OBJ *pSPARC, double lambda_cutoff, double *x0, int count, int
  } else {
  #endif
  #ifdef SPARCX_ACCEL
- if (pSPARC->useACCEL == 1 && pSPARC->spin_typ == 0 && pSPARC->cell_typ < 20 && pSPARC->usefock <=1 && pSPARC->Nd_d_dmcomm == pSPARC->Nd)
+ if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->usefock <=1 && pSPARC->Nd_d_dmcomm == pSPARC->Nd)
  {
  ACCEL_ChebyshevFiltering(pSPARC, pSPARC->DMVertices_dmcomm, pSPARC->Xorb + spn_i*size_s, 
  pSPARC->Yorb, pSPARC->Nband_bandcomm, 
@@ -961,7 +961,7 @@ void DP_Project_Hamiltonian(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, doubl
  double *HY = pSPARC->Xorb + spn_i * size_s;
  st = MPI_Wtime();
  #ifdef SPARCX_ACCEL
- if (pSPARC->useACCEL == 1 && pSPARC->spin_typ == 0 && pSPARC->cell_typ < 20 && pSPARC->usefock <=1 && pSPARC->Nd_d_dmcomm == pSPARC->Nd)
+ if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->usefock <=1 && pSPARC->Nd_d_dmcomm == pSPARC->Nd)
  {
  }
  else

diff --git a/src/eigenSolverKpt.c b/src/eigenSolverKpt.c
@@ -262,7 +262,7 @@ void CheFSI_kpt(SPARC_OBJ *pSPARC, double lambda_cutoff, double _Complex *x0, in
  t1 = MPI_Wtime();
 
  #ifdef SPARCX_ACCEL
- if (pSPARC->useACCEL == 1 && pSPARC->spin_typ == 0 && pSPARC->cell_typ < 20 && pSPARC->usefock <=1 && pSPARC->Nd_d_dmcomm == pSPARC->Nd)
+ if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->usefock <=1 && pSPARC->SOC_Flag == 0 && pSPARC->Nd_d_dmcomm == pSPARC->Nd)
  {
  ACCEL_ChebyshevFiltering_kpt(pSPARC, pSPARC->DMVertices_dmcomm, pSPARC->Xorb_kpt + kpt*size_k + spn_i*size_s, 
  pSPARC->Yorb_kpt, pSPARC->Nband_bandcomm, 
@@ -733,7 +733,7 @@ void DP_Project_Hamiltonian_kpt(SPARC_OBJ *pSPARC, int *DMVertices, double _Comp
  double _Complex *HY = pSPARC->Xorb_kpt + kpt*size_k + spn_i*size_s;
  st = MPI_Wtime();
  #ifdef SPARCX_ACCEL
- if (pSPARC->useACCEL == 1 && pSPARC->spin_typ == 0 && pSPARC->cell_typ < 20 && pSPARC->usefock <=1 && pSPARC->Nd_d_dmcomm == pSPARC->Nd)
+ if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->usefock <=1 && pSPARC->SOC_Flag == 0 && pSPARC->Nd_d_dmcomm == pSPARC->Nd)
  {
  }
  else

diff --git a/src/initialization.c b/src/initialization.c
@@ -3154,7 +3154,7 @@ void write_output_init(SPARC_OBJ *pSPARC) {
  }
 
  fprintf(output_fp,"***************************************************************************\n");
- fprintf(output_fp,"* SPARC (version Apr 10, 2023) *\n");
+ fprintf(output_fp,"* SPARC (version Apr 11, 2023) *\n");
  fprintf(output_fp,"* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech *\n");
  fprintf(output_fp,"* Distributed under GNU General Public License 3 (GPL) *\n");
  fprintf(output_fp,"* Start time: %s *\n",c_time_str);