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Include assembly in qmckl_ao
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commit
07e1e44f05
@ -6521,20 +6521,94 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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exp_mat[iprim][4] = f * (3.0 - 2.0 * ar2[iprim]);
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}
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/* --- */
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for (int i=0 ; i<nucleus_shell_num[inucl] ; ++i) {
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for (int j=0 ; j<5 ; ++j) {
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#ifdef HAVE_OPENMP
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#pragma omp simd simdlen(8)
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#endif
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for (int j=0 ; j<8 ; ++j) {
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ce_mat[i][j] = 0.;
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}
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}
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for (int k=0 ; k<nidx; ++k) {
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for (int i=0 ; i<nucleus_shell_num[inucl] ; ++i) {
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if (coef_mat[inucl][i][k] != 0.) {
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for (int j=0 ; j<5 ; ++j) {
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ce_mat[i][j] += coef_mat[inucl][i][k] * exp_mat[k][j];
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}
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for (int k=0 ; k<nidx; ++k) {
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#ifdef HAVE_OPENMP
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#pragma omp simd simdlen(8)
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#endif
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for (int j=0 ; j<8 ; ++j) {
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ce_mat[i][j] += coef_mat[inucl][i][k] * exp_mat[k][j];
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}
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}
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}
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/*
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for (int i=0 ; i<nucleus_shell_num[inucl] ; ++i) {
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// Following loop is the assembly version AVX2
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__asm__ volatile (
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"mov %[k],%%RSI" "\n\t" // &(nidx)
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"mov %[a],%%RAX" "\n\t" // &(coef_mat[inucl][i][k])
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"mov %[b],%%RBX" "\n\t" // &(exp_mat[k][0])
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"mov %[c],%%RCX" "\n\t" // &(ce_mat[i][0])
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"vxorpd %%YMM0,%%YMM0,%%YMM0" "\n\t" // ce_mat[i][:] = 0.
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"vxorpd %%YMM2,%%YMM2,%%YMM2" "\n\t" // ce_mat[i][:] = 0.
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"test %%RSI,%%RSI" "\n\t"
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"je .L" "K_LOOP" "%=" "\n\t"
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".L" "LOOP1" "%=" ":\n\t"
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"vbroadcastsd 0*8(%%RAX),%%YMM1" "\n\t"
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"vfmadd231pd 0*8(%%RBX),%%YMM1,%%YMM0" "\n\t"
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"vfmadd231pd 4*8(%%RBX),%%YMM1,%%YMM2" "\n\t"
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"lea 1*8(%%RAX),%%RAX" "\n\t"
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"lea 8*8(%%RBX),%%RBX" "\n\t"
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"dec %%RSI" "\n\t"
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"jne .L" "LOOP1" "%=" "\n\t"
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".L" "K_LOOP" "%=" ":\n\t"
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"vmovupd %%YMM0,0*8(%%RCX)" "\n\t"
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"vmovupd %%YMM2,4*8(%%RCX)" "\n\t"
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: :
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[k] "m"(nidx),
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[c] "m"(&(ce_mat[i][0])),
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[a] "m"(&(coef_mat[inucl][i][0])),
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[b] "m"(&(exp_mat[0][0]))
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: "rax", "rbx", "rcx", "rsi",
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"ymm0", "ymm1", "ymm2", "memory" );
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}
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}
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,*/
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/*
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// Following loop is the assembly version AVX512
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for (int i=0 ; i<nucleus_shell_num[inucl] ; ++i) {
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__asm__ volatile (
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"mov %[k],%%RSI" "\n\t" // &(nidx)
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"mov %[a],%%RAX" "\n\t" // &(coef_mat[inucl][i][k])
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"mov %[b],%%RBX" "\n\t" // &(exp_mat[k][0])
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"mov %[c],%%RCX" "\n\t" // &(ce_mat[i][0])
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"vxorpd %%ZMM0,%%ZMM0,%%ZMM0" "\n\t" // ce_mat[i][:] = 0.
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"test %%RSI,%%RSI" "\n\t"
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"je .L" "K_LOOP" "%=" "\n\t"
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".L" "LOOP1" "%=" ":\n\t"
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"vbroadcastsd 0*8(%%RAX),%%ZMM1" "\n\t"
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"vfmadd231pd 0*8(%%RBX),%%ZMM1,%%ZMM0" "\n\t"
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"lea 1*8(%%RAX),%%RAX" "\n\t"
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"lea 8*8(%%RBX),%%RBX" "\n\t"
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"dec %%RSI" "\n\t"
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"jne .L" "LOOP1" "%=" "\n\t"
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".L" "K_LOOP" "%=" ":\n\t"
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"vmovupd %%ZMM0,0*8(%%RCX)" "\n\t"
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: : [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" );
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}
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,*/
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const int64_t ishell_start = nucleus_index[inucl];
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const int64_t ishell_end = nucleus_index[inucl] + nucleus_shell_num[inucl];
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