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This commit is contained in:
Anthony Scemama 2023-01-26 18:42:34 +01:00
parent 858ea62a0a
commit 6da1b73442
2 changed files with 6 additions and 6 deletions
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8
org/qmckl_jastrow.org
View File

@ -7348,7 +7348,7 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context)
ctx->jastrow.tmp_c_date = ctx->date; ctx->jastrow.tmp_c_date = ctx->date;
} }
return QMCKL_SUCCESS; return rc;
} }
qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context)
@ -7366,7 +7366,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context)
if (ctx->electron.walker.num > ctx->electron.walker_old.num) { if (ctx->electron.walker.num > ctx->electron.walker_old.num) {
if (ctx->jastrow.dtmp_c != NULL) { if (ctx->jastrow.dtmp_c != NULL) {
qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.dtmp_c); rc = qmckl_free(context, ctx->jastrow.dtmp_c);
if (rc != QMCKL_SUCCESS) { if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, rc, return qmckl_failwith( context, rc,
"qmckl_provide_dtmp_c", "qmckl_provide_dtmp_c",
@ -8345,7 +8345,6 @@ qmckl_compute_tmp_c_cublas_offload (const qmckl_context context,
const double* een_rescaled_n, const double* een_rescaled_n,
double* const tmp_c ) double* const tmp_c )
{ {
qmckl_exit_code info;
if (context == QMCKL_NULL_CONTEXT) { if (context == QMCKL_NULL_CONTEXT) {
return QMCKL_INVALID_CONTEXT; return QMCKL_INVALID_CONTEXT;
@ -8391,6 +8390,7 @@ qmckl_compute_tmp_c_cublas_offload (const qmckl_context context,
{ {
for (int nw=0; nw < walk_num; ++nw) { for (int nw=0; nw < walk_num; ++nw) {
// /!\ cublasError needs to be checked and return QMCKL_FAILURE if it fails
int cublasError = cublasDgemmStridedBatched(handle, CUBLAS_OP_N, CUBLAS_OP_N, M, N, K, &alpha, int cublasError = cublasDgemmStridedBatched(handle, CUBLAS_OP_N, CUBLAS_OP_N, M, N, K, &alpha,
&(een_rescaled_e[nw*(cord_num+1)]), &(een_rescaled_e[nw*(cord_num+1)]),
LDA, af, LDA, af,
@ -8404,7 +8404,7 @@ qmckl_compute_tmp_c_cublas_offload (const qmckl_context context,
#pragma omp target exit data map(from:tmp_c[0:elec_num*nucl_num*(cord_num+1)*cord_num*walk_num]) #pragma omp target exit data map(from:tmp_c[0:elec_num*nucl_num*(cord_num+1)*cord_num*walk_num])
cublasDestroy(handle); cublasDestroy(handle);
return info; return QMCKL_SUCCESS;
} }
#endif #endif

4
org/qmckl_local_energy.org
View File

@ -198,9 +198,9 @@ bool qmckl_local_energy_provided(const qmckl_context context) {
qmckl_exit_code rc; qmckl_exit_code rc;
if(!qmckl_electron_provided(context)) return QMCKL_NOT_PROVIDED; if(!qmckl_electron_provided(context)) return false;
if(!qmckl_nucleus_provided(context)) return QMCKL_NOT_PROVIDED; if(!qmckl_nucleus_provided(context)) return false;
rc = qmckl_provide_ao_basis_ao_vgl(context); rc = qmckl_provide_ao_basis_ao_vgl(context);
if (rc != QMCKL_SUCCESS) return rc; if (rc != QMCKL_SUCCESS) return rc;