Added hooks for HIP

ChangeLog

@@ -3,6 +3,12 @@
 -Name
 -changes
 
+--------------
+August 16, 2024
+Name: Abhiraj Sharma
+Changes: initialization.c, eigenSolver.c, eigenSolverKpt.c, include/isddft.h
+1. Added hooks for HIP code
+
 --------------
 August 15, 2024
 Name: Shashikant Kumar

src/eigenSolver.c

@@ -382,7 +382,7 @@ void CheFSI(SPARC_OBJ *pSPARC, double lambda_cutoff, double *x0, int count, int
  // if eigvals are calculated in root process, then bcast the eigvals
  // SPARCX_ACCEL_NOTE Need to add this to propagate GPU calculated eigenvalues back to the other MPI tasks
  #ifdef SPARCX_ACCEL
- if (pSPARC->useACCEL == 1 && nproc_kptcomm > 1) 
+ if (pSPARC->useACCEL == 1 && nproc_kptcomm > 1 && (!pSPARC->useHIP || pSPARC->useLAPACK == 1)) 
  MPI_Bcast(pSPARC->lambda, pSPARC->Nstates * pSPARC->Nspin_spincomm, MPI_DOUBLE, 0, pSPARC->kptcomm); 
  #else
  if (pSPARC->useLAPACK == 1 && nproc_kptcomm > 1) {
@@ -477,7 +477,7 @@ void Solve_standard_EigenProblem(SPARC_OBJ *pSPARC, int k, int spn_i)
  #endif
 
  #ifdef SPARCX_ACCEL // SPARCX_ACCEL_NOTE
- if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20) {
+ if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && !pSPARC->useHIP) {
  int info = 0;
  t1 = MPI_Wtime();
  if (!pSPARC->bandcomm_index) {
@@ -1265,7 +1265,7 @@ void DP_Solve_Generalized_EigenProblem(SPARC_OBJ *pSPARC, int spn_i)
  if (DP_CheFSI == NULL) return;
 
  #ifdef SPARCX_ACCEL // SPARCX_ACCEL_NOTE -- ADDS GPU Eigensolver
- if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20)
+ if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && !pSPARC->useHIP)
  {
  int Ns_dp = DP_CheFSI->Ns_dp;
  int rank_kpt = DP_CheFSI->rank_kpt;
@@ -1687,7 +1687,7 @@ void Solve_Generalized_EigenProblem(SPARC_OBJ *pSPARC, int k, int spn_i)
  #endif
 
  #ifdef SPARCX_ACCEL // SPARCX_ACCEL_NOTE
- if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20) {
+ if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && !pSPARC->useHIP) {
  int info = 0;
  t1 = MPI_Wtime();
  if (!pSPARC->bandcomm_index) {

src/eigenSolverKpt.c

@@ -289,7 +289,7 @@ void CheFSI_kpt(SPARC_OBJ *pSPARC, double lambda_cutoff, double _Complex *x0, in
  t3 = MPI_Wtime();
  // if eigvals are calculated in root process, then bcast the eigvals
  #ifdef SPARCX_ACCEL
- if (pSPARC->useACCEL == 1 && nproc_kptcomm > 1) 
+ if (pSPARC->useACCEL == 1 && nproc_kptcomm > 1 && (!pSPARC->useHIP || pSPARC->useLAPACK == 1)) 
  MPI_Bcast(pSPARC->lambda, pSPARC->Nstates * pSPARC->Nkpts_kptcomm * pSPARC->Nspin_spincomm, MPI_DOUBLE, 0, pSPARC->kptcomm); 
  #else
  if (pSPARC->useLAPACK == 1 && nproc_kptcomm > 1) {
@@ -839,7 +839,7 @@ void DP_Solve_Generalized_EigenProblem_kpt(SPARC_OBJ *pSPARC, int kpt, int spn_i
  if (DP_CheFSI_kpt == NULL) return;
 
  #ifdef SPARCX_ACCEL // SPARCX_ACCEL_NOTE -- ADDS GPU Eigensolver
- if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20)
+ if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && !pSPARC->useHIP)
  {
  int Ns_dp = DP_CheFSI_kpt->Ns_dp;
  int rank_kpt = DP_CheFSI_kpt->rank_kpt;

src/include/isddft.h

@@ -500,6 +500,7 @@ typedef struct _SPARC_OBJ{
  double *Mp_s; // whole projected mass matrix Mp redistributed for solving eigenproblem (GLOBAL)
  #ifdef ACCEL
  int useACCEL; // SPARCX_ACCEL_NOTE Flag needed to trigger GPU Acceleration
+ int useHIP; // Flag to hook in HIP
  #endif
  int useLAPACK; // flag for using LAPACK_dsygv to solve subspace eigenproblem
  int eig_serial_maxns;// maximum Nstates for using LAPACK to solve the subspace eigenproblem by default,

src/initialization.c

@@ -346,6 +346,12 @@ void Initialize(SPARC_OBJ *pSPARC, int argc, char *argv[]) {
 
 #ifdef SPARCX_ACCEL // Activating flag for using hardware acceleration at compile time.
  pSPARC->useACCEL = 1;
+ #ifdef HIP
+ pSPARC->useHIP = 1;
+ #else
+ pSPARC->useHIP = 0;
+ #endif
+
  if (rank == 0) 
  { 
  char *hwaccel[2] = { "DISABLED", "ENABLED" };
@@ -3464,7 +3470,7 @@ void write_output_init(SPARC_OBJ *pSPARC) {
  }
 
  fprintf(output_fp,"***************************************************************************\n");
- fprintf(output_fp,"* SPARC (version August 11, 2024) *\n");
+ fprintf(output_fp,"* SPARC (version August 16, 2024) *\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);

src/readfiles.c

@@ -1818,7 +1818,7 @@ void read_pseudopotential_PSP(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC)
  }
 
  // Check the scientific notation of floating point number 
- char notation = '\0';
+ /* char notation = '\0';
  int num = 0;
  do {
  fscanf(psd_fp,"%s",str);
@@ -1829,7 +1829,7 @@ void read_pseudopotential_PSP(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC)
  " Please run sed -i -e 's/%c-/E-/g' -e 's/%c+/E+/g' *.psp8 in the\n"
  " pseudopotential directory to convert to a compatible scientific notation\n"RESET, notation, notation);
  exit(EXIT_FAILURE);
- }
+ }*/
 
  // reset file pointer to the start of the file
  fseek(psd_fp, 0L, SEEK_SET); // returns 0 if succeeded, can use to check status