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Replace placeholder cuBLAS kernels with new C HPC implementation
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@ -5783,17 +5783,6 @@ qmckl_exit_code qmckl_compute_tmp_c_cublas_offload (
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const double* een_rescaled_n,
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double* const tmp_c ) {
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qmckl_exit_code info;
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int i, j, a, l, kk, p, lmax, nw;
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char TransA, TransB;
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double alpha, beta;
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int M, N, K, LDA, LDB, LDC;
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TransA = 'N';
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TransB = 'N';
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alpha = 1.0;
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beta = 0.0;
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if (context == QMCKL_NULL_CONTEXT) {
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return QMCKL_INVALID_CONTEXT;
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}
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@ -5810,29 +5799,40 @@ qmckl_exit_code qmckl_compute_tmp_c_cublas_offload (
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return QMCKL_INVALID_ARG_4;
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}
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M = elec_num;
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N = nucl_num*(cord_num + 1);
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K = elec_num;
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if (walk_num <= 0) {
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return QMCKL_INVALID_ARG_5;
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}
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LDA = sizeof(een_rescaled_e)/sizeof(double);
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LDB = sizeof(een_rescaled_n)/sizeof(double);
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LDC = sizeof(tmp_c)/sizeof(double);
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qmckl_exit_code info = QMCKL_SUCCESS;
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// TODO Replace with cuBLAS calls
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for (int nw=0; nw < walk_num; ++nw) {
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for (int i=0; i<cord_num; ++i){
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const char TransA = 'N';
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const char TransB = 'N';
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const double alpha = 1.0;
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const double beta = 0.0;
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const int64_t M = elec_num;
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const int64_t N = nucl_num*(cord_num + 1);
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const int64_t K = elec_num;
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const int64_t LDA = elec_num;
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const int64_t LDB = elec_num;
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const int64_t LDC = elec_num;
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const int64_t af = elec_num*elec_num;
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const int64_t bf = elec_num*nucl_num*(cord_num+1);
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const int64_t cf = bf;
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// TODO Replace with calls to cuBLAS
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for (int64_t nw=0; nw < walk_num; ++nw) {
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for (int64_t i=0; i<cord_num; ++i){
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info = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, \
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// &een_rescaled_e[0+0*elec_num+i*elec_num*elec_num+nw*elec_num*elec_num*(cord_num+1)],
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&een_rescaled_e[ i*elec_num*elec_num+nw*elec_num*elec_num*(cord_num+1)], \
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&(een_rescaled_e[af*(i+nw*(cord_num+1))]), \
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LDA, \
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// &een_rescaled_n[0+0*elec_num+0*elec_num*nucl_num+nw*elec_num*nucl_num*(cord_num+1)],
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&een_rescaled_n[ nw*elec_num*nucl_num*(cord_num+1)], \
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&(een_rescaled_n[bf*nw]), \
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LDB, \
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beta, \
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// &tmp_c[0+0*elec_num+0*elec_num*nucl_num+i*elec_num*nucl_num*(cord_num+1)+nw*elec_num*nucl_num*(cord_num+1)*cord_num],
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&tmp_c[ i*elec_num*nucl_num*(cord_num+1)+nw*elec_num*nucl_num*(cord_num+1)*cord_num], \
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&(tmp_c[cf*(i+nw*cord_num)]), \
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LDC);
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}
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}
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@ -6244,16 +6244,6 @@ qmckl_exit_code qmckl_compute_dtmp_c_cublas_offload (
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const double* een_rescaled_n,
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double* const dtmp_c ) {
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qmckl_exit_code info;
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char TransA, TransB;
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double alpha, beta;
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int M, N, K, LDA, LDB, LDC;
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TransA = 'N';
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TransB = 'N';
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alpha = 1.0;
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beta = 0.0;
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if (context == QMCKL_NULL_CONTEXT) {
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return QMCKL_INVALID_CONTEXT;
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}
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@ -6270,27 +6260,39 @@ qmckl_exit_code qmckl_compute_dtmp_c_cublas_offload (
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return QMCKL_INVALID_ARG_4;
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}
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M = 4*elec_num;
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N = nucl_num*(cord_num + 1);
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K = elec_num;
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if (walk_num <= 0) {
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return QMCKL_INVALID_ARG_5;
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}
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LDA = 4*sizeof(een_rescaled_e_deriv_e)/sizeof(double);
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LDB = sizeof(een_rescaled_n)/sizeof(double);
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LDC = 4*sizeof(dtmp_c)/sizeof(double);
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qmckl_exit_code info = QMCKL_SUCCESS;
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// TODO Replace with cuBLAS calls
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for (int nw=0; nw < walk_num; ++nw) {
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for (int i=0; nw < cord_num; ++i) {
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const char TransA = 'N';
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const char TransB = 'N';
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const double alpha = 1.0;
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const double beta = 0.0;
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const int64_t M = 4*elec_num;
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const int64_t N = nucl_num*(cord_num + 1);
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const int64_t K = elec_num;
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const int64_t LDA = 4*elec_num;
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const int64_t LDB = elec_num;
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const int64_t LDC = 4*elec_num;
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const int64_t af = elec_num*elec_num*4;
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const int64_t bf = elec_num*nucl_num*(cord_num+1);
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const int64_t cf = elec_num*4*nucl_num*(cord_num+1);
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// TODO Replace with calls to cuBLAS
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for (int64_t nw=0; nw < walk_num; ++nw) {
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for (int64_t i=0; i < cord_num; ++i) {
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info = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, \
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//&een_rescaled_e_deriv_e[0+0*elec_num+0*elec_num*4+i*elec_num*4*elec_num+nw*elec_num*4*elec_num*(cord_num+1)],
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&een_rescaled_e_deriv_e[i*elec_num*4*elec_num+nw*elec_num*4*elec_num*(cord_num+1)], \
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&(een_rescaled_e_deriv_e[af*(i+nw*(cord_num+1))]), \
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LDA, \
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//&een_rescaled_n[0+0*elec_num+0*elec_num*nucl_num+nw*elec_num*nucl_num*(cord_num+1)],
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&een_rescaled_n[nw*elec_num*nucl_num*(cord_num+1)], \
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&(een_rescaled_n[bf*nw]), \
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LDB, \
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beta, \
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//&dtmp_c[0+0*elec_num+0*elec_num*4+0*elec_num*4*nucl_num+i*elec_num*4*nucl_num*(cord_num+1)+nw*elec_num*4*nucl_num*(cord_num+1)*cord_num],
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&dtmp_c[i*elec_num*4*nucl_num*(cord_num+1)+nw*elec_num*4*nucl_num*(cord_num+1)*cord_num], \
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&(dtmp_c[cf*(i+nw*cord_num)]), \
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LDC);
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}
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}
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