Merge pull request #198 from YaphetS-jx/dev

SPARC-X · Sep 23, 2023 · aff9ef8 · aff9ef8
2 parents e128382 + 0c4b626
commit aff9ef8
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Showing 8 changed files with 29 additions and 22 deletions.
diff --git a/ChangeLog b/ChangeLog
@@ -3,6 +3,13 @@
 -Name
 -changes
 
+--------------
+Sep 23, 2023
+Name: Xin Jing
+Changes: (eigenSolver.c, eigenSolverKpt.c, force.c, stress.c, pressure.c)
+1. changes for GPU hooks
+2. fix bug in exact exchange energy density
+
 --------------
 Sep 22, 2023
 Name: Qimen Xu, Ziao Tang, Yu Zhang

diff --git a/src/eigenSolver.c b/src/eigenSolver.c
@@ -312,12 +312,12 @@ void CheFSI(SPARC_OBJ *pSPARC, double lambda_cutoff, double *x0, int count, int
     } else {
     #endif
         #ifdef SPARCX_ACCEL
-		if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->usefock <=1 && pSPARC->Nd_d_dmcomm == pSPARC->Nd)
+		if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && 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, 
-                                 pSPARC->ChebDegree, lambda_cutoff, pSPARC->eigmax[spn_i], pSPARC->eigmin[spn_i], k, spn_i, 
-                                 pSPARC->dmcomm);
+    		ACCEL_ChebyshevFiltering(pSPARC, pSPARC->DMVertices_dmcomm, pSPARC->Xorb + spn_i*DMnd, DMndsp,
+                           pSPARC->Yorb + spn_i*DMnd, DMndsp, pSPARC->Nband_bandcomm, 
+                           pSPARC->ChebDegree, lambda_cutoff, pSPARC->eigmax[spn_i], pSPARC->eigmin[spn_i], k, spn_i, 
+                           pSPARC->dmcomm);
 		}
 		else
 		#endif // SPARCX_ACCEL
@@ -951,7 +951,7 @@ void DP_Project_Hamiltonian(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, int l
     double *Veff_loc_sg = pSPARC->Veff_loc_dmcomm + sg * pSPARC->Nd_d_dmcomm;
     st = MPI_Wtime();
     #ifdef SPARCX_ACCEL
-	if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->usefock <=1 && pSPARC->Nd_d_dmcomm == pSPARC->Nd)
+	if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && pSPARC->usefock <=1 && pSPARC->Nd_d_dmcomm == pSPARC->Nd)
 	{
 	}
 	else

diff --git a/src/eigenSolverKpt.c b/src/eigenSolverKpt.c
@@ -233,12 +233,12 @@ void CheFSI_kpt(SPARC_OBJ *pSPARC, double lambda_cutoff, double _Complex *x0, in
     t1 = MPI_Wtime();
 
     #ifdef SPARCX_ACCEL
-	if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->usefock <=1 && pSPARC->SOC_Flag == 0 && pSPARC->Nd_d_dmcomm == pSPARC->Nd)
+	if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && 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*DMnd, 
-                           pSPARC->Yorb_kpt, pSPARC->Nband_bandcomm, 
-                           pSPARC->ChebDegree, lambda_cutoff, pSPARC->eigmax[spn_i*pSPARC->Nkpts_kptcomm + kpt], pSPARC->eigmin[spn_i*pSPARC->Nkpts_kptcomm + kpt], kpt, spn_i,
-                           pSPARC->dmcomm);
+    	ACCEL_ChebyshevFiltering_kpt(pSPARC, pSPARC->DMVertices_dmcomm, pSPARC->Xorb_kpt + kpt*size_k + spn_i*DMnd, DMndsp, 
+                            pSPARC->Yorb_kpt + spn_i*DMnd, DMndsp, pSPARC->Nband_bandcomm, 
+                            pSPARC->ChebDegree, lambda_cutoff, pSPARC->eigmax[spn_i*pSPARC->Nkpts_kptcomm + kpt], pSPARC->eigmin[spn_i*pSPARC->Nkpts_kptcomm + kpt], kpt, spn_i,
+                            pSPARC->dmcomm);
 	}
 	else
     #endif // SPARCX_ACCEL   
@@ -690,7 +690,7 @@ void DP_Project_Hamiltonian_kpt(SPARC_OBJ *pSPARC, int *DMVertices, double _Comp
     double *Veff_loc_sg = pSPARC->Veff_loc_dmcomm + sg * pSPARC->Nd_d_dmcomm;
     st = MPI_Wtime();
     #ifdef SPARCX_ACCEL
-	if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->usefock <=1 && pSPARC->SOC_Flag == 0 && pSPARC->Nd_d_dmcomm == pSPARC->Nd)
+	if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && pSPARC->usefock <=1 && pSPARC->SOC_Flag == 0 && pSPARC->Nd_d_dmcomm == pSPARC->Nd)
 	{
 	}
 	else

diff --git a/src/forces.c b/src/forces.c
@@ -727,7 +727,7 @@ void Calculate_nonlocal_forces(SPARC_OBJ *pSPARC)
         Calculate_nonlocal_forces_SQ(pSPARC);
     } else if (pSPARC->isGammaPoint) {
     #ifdef SPARCX_ACCEL
-        if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->Nd_d_dmcomm == pSPARC->Nd)
+        if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && pSPARC->Nd_d_dmcomm == pSPARC->Nd)
         {
             ACCEL_Calculate_nonlocal_forces_linear(pSPARC);
         } else
@@ -737,7 +737,7 @@ void Calculate_nonlocal_forces(SPARC_OBJ *pSPARC)
         }
     } else {
         #ifdef SPARCX_ACCEL
-            if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->Nd_d_dmcomm == pSPARC->Nd)
+            if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && pSPARC->Nd_d_dmcomm == pSPARC->Nd)
             {
                 ACCEL_Calculate_nonlocal_forces_kpt(pSPARC);
             } else

diff --git a/src/initialization.c b/src/initialization.c
@@ -3338,7 +3338,7 @@ void write_output_init(SPARC_OBJ *pSPARC) {
     }
 
     fprintf(output_fp,"***************************************************************************\n");
-    fprintf(output_fp,"*                       SPARC (version Sept 22, 2023)                     *\n");
+    fprintf(output_fp,"*                       SPARC (version Sep 23, 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);

diff --git a/src/pressure.c b/src/pressure.c
@@ -774,7 +774,7 @@ void Calculate_nonlocal_pressure(SPARC_OBJ *pSPARC) {
         Calculate_nonlocal_pressure_SQ(pSPARC);
     } else if (pSPARC->isGammaPoint) {
     #ifdef SPARCX_ACCEL
-        if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->Nd_d_dmcomm == pSPARC->Nd)
+        if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && pSPARC->Nd_d_dmcomm == pSPARC->Nd)
         {
             ACCEL_Calculate_nonlocal_pressure_linear(pSPARC);
         } else
@@ -784,9 +784,9 @@ void Calculate_nonlocal_pressure(SPARC_OBJ *pSPARC) {
         }
     } else {
     #ifdef SPARCX_ACCEL
-        if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->Nd_d_dmcomm == pSPARC->Nd)
+        if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && pSPARC->Nd_d_dmcomm == pSPARC->Nd)
         {
-            ACCEL_Calculate_nonlocal_pressure_kpt_linear(pSPARC);
+            ACCEL_Calculate_nonlocal_pressure_kpt(pSPARC);
         } else
     #endif
         {

diff --git a/src/stress.c b/src/stress.c
@@ -1062,7 +1062,7 @@ void Calculate_nonlocal_kinetic_stress(SPARC_OBJ *pSPARC) {
         Calculate_nonlocal_kinetic_stress_SQ(pSPARC);   
     } else if (pSPARC->isGammaPoint) {
     #ifdef SPARCX_ACCEL
-        if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->Nd_d_dmcomm == pSPARC->Nd)
+        if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && pSPARC->Nd_d_dmcomm == pSPARC->Nd)
         {
         ACCEL_Calculate_nonlocal_kinetic_stress_linear(pSPARC);
         } else
@@ -1072,7 +1072,7 @@ void Calculate_nonlocal_kinetic_stress(SPARC_OBJ *pSPARC) {
         }
     } else {
     #ifdef SPARCX_ACCEL
-        if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->Nd_d_dmcomm == pSPARC->Nd)
+        if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->spin_typ <= 1 && pSPARC->Nd_d_dmcomm == pSPARC->Nd)
         {
             ACCEL_Calculate_nonlocal_kinetic_stress_kpt(pSPARC);
         } else

diff --git a/src/xc/exx/exactExchangeEnergyDensity.c b/src/xc/exx/exactExchangeEnergyDensity.c
@@ -145,7 +145,7 @@ void computeExactExchangeEnergyDensity(SPARC_OBJ *pSPARC, double *Exxrho)
     #endif
     }
 
-    double vscal = 1.0 / pSPARC->dV * pSPARC->exx_frac;
+    double vscal = 1.0 / pSPARC->dV;
     if (pSPARC->spin_typ == 0) {
         for (i = 0; i < DMnd; i++) {
             Exxrho[i] *= vscal;
@@ -170,6 +170,6 @@ void computeExactExchangeEnergyDensity(SPARC_OBJ *pSPARC, double *Exxrho)
     }
     Exx *= pSPARC->dV;
     if (!rank) printf("\nExact exchange energy from energy density: %f\n"
-                        "Exact exchange energy calculated directly: %f\n", Exx, pSPARC->exx_frac*pSPARC->Eexx);
+                        "Exact exchange energy calculated directly: %f\n", Exx, pSPARC->Eexx);
 #endif
 }