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Fixed dgemm bug

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This commit is contained in:
Anthony Scemama 2022-04-05 09:56:13 +02:00
parent bcdbc49d5f
commit 511eba5843
1 changed files with 15 additions and 13 deletions
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org/qmckl_jastrow.org
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@ -5432,18 +5432,19 @@ qmckl_exit_code qmckl_compute_tmp_c_hpc (
const int64_t LDB = elec_num;
const int64_t LDC = elec_num;
const int64_t af = elec_num*elec_num;
const int64_t bf = elec_num*nucl_num*(cord_num+1);
const int64_t cf = bf;
for (int64_t nw=0; nw < walk_num; ++nw) {
for (int64_t i=0; i<cord_num; ++i){
info = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, \
// &een_rescaled_e[0+0*elec_num+i*elec_num*elec_num+nw*elec_num*elec_num*(cord_num+1)],
&(een_rescaled_e[ i*elec_num*elec_num+nw*elec_num*elec_num*(cord_num+1)]), \
&(een_rescaled_e[af*(i+nw*(cord_num+1))]), \
LDA, \
// &een_rescaled_n[0+0*elec_num+0*elec_num*nucl_num+nw*elec_num*nucl_num*(cord_num+1)],
&(een_rescaled_n[ nw*elec_num*nucl_num*(cord_num+1)]), \
&(een_rescaled_n[bf*nw]), \
LDB, \
beta, \
// &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],
&(tmp_c[ i*elec_num*nucl_num*(cord_num+1)+nw*elec_num*nucl_num*(cord_num+1)*cord_num]), \
&(tmp_c[cf*(i+nw*cord_num)]), \
LDC);
}
}
@ -5677,18 +5678,19 @@ qmckl_exit_code qmckl_compute_dtmp_c_hpc (const qmckl_context context,
const int64_t LDB = elec_num;
const int64_t LDC = 4*elec_num;
const int64_t af = elec_num*elec_num*4;
const int64_t bf = elec_num*nucl_num*(cord_num+1);
const int64_t cf = elec_num*4*nucl_num*(cord_num+1);
for (int64_t nw=0; nw < walk_num; ++nw) {
for (int64_t i=0; nw < cord_num; ++i) {
for (int64_t i=0; i < cord_num; ++i) {
info = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, \
//&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)],
&(een_rescaled_e_deriv_e[i*elec_num*4*elec_num+nw*elec_num*4*elec_num*(cord_num+1)]), \
&(een_rescaled_e_deriv_e[af*(i+nw*(cord_num+1))]), \
LDA, \
//&een_rescaled_n[0+0*elec_num+0*elec_num*nucl_num+nw*elec_num*nucl_num*(cord_num+1)],
&(een_rescaled_n[nw*elec_num*nucl_num*(cord_num+1)]), \
&(een_rescaled_n[bf*nw]), \
LDB, \
beta, \
//&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],
&(dtmp_c[i*elec_num*4*nucl_num*(cord_num+1)+nw*elec_num*4*nucl_num*(cord_num+1)*cord_num]), \
&(dtmp_c[cf*(i+nw*cord_num)]), \
LDC);
}
}