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Switch for asm in AOs

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This commit is contained in:
Anthony Scemama 2022-06-14 22:30:33 +02:00
parent 07e1e44f05
commit c0e82939ac
1 changed files with 26 additions and 7 deletions
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33
org/qmckl_ao.org
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@ -6521,8 +6521,25 @@ qmckl_compute_ao_vgl_hpc_gaussian (
exp_mat[iprim][4] = f * (3.0 - 2.0 * ar2[iprim]);
}
/* --- */
switch (8) {
case(5):
for (int i=0 ; i<nucleus_shell_num[inucl] ; ++i) {
for (int j=0 ; j<5 ; ++j) {
ce_mat[i][j] = 0.;
}
for (int k=0 ; k<nidx; ++k) {
for (int j=0 ; j<5 ; ++j) {
ce_mat[i][j] += coef_mat[inucl][i][k] * exp_mat[k][j];
}
}
}
break;
case(8):
for (int i=0 ; i<nucleus_shell_num[inucl] ; ++i) {
#ifdef HAVE_OPENMP
#pragma omp simd simdlen(8)
@ -6540,9 +6557,11 @@ qmckl_compute_ao_vgl_hpc_gaussian (
}
}
/*
for (int i=0 ; i<nucleus_shell_num[inucl] ; ++i) {
break;
case(256):
// Following loop is the assembly version AVX2
for (int i=0 ; i<nucleus_shell_num[inucl] ; ++i) {
__asm__ volatile (
"mov %[k],%%RSI" "\n\t" // &(nidx)
"mov %[a],%%RAX" "\n\t" // &(coef_mat[inucl][i][k])
@ -6577,10 +6596,10 @@ qmckl_compute_ao_vgl_hpc_gaussian (
"ymm0", "ymm1", "ymm2", "memory" );
}
}
,*/
/*
break;
case(512):
// Following loop is the assembly version AVX512
for (int i=0 ; i<nucleus_shell_num[inucl] ; ++i) {
__asm__ volatile (
@ -6608,7 +6627,7 @@ qmckl_compute_ao_vgl_hpc_gaussian (
: : [k] "m"(nidx), [c] "m"(&(ce_mat[i][0])), [a] "m"(&(coef_mat[inucl][i][0])), [b] "m"(&(exp_mat[0][0])) : "rax", "rbx", "rcx", "rsi", "zmm0", "zmm1", "memory" );
}
,*/
}
const int64_t ishell_start = nucleus_index[inucl];
const int64_t ishell_end = nucleus_index[inucl] + nucleus_shell_num[inucl];