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Include assembly in qmckl_ao

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Anthony Scemama 2022-06-11 10:57:58 +02:00
parent 2784e894d4
commit 07e1e44f05
1 changed files with 87 additions and 13 deletions
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100
org/qmckl_ao.org
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@ -3034,7 +3034,7 @@ qmckl_get_ao_basis_ao_vgl_inplace (qmckl_context context,
double* const ao_vgl,
const int64_t size_max);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code
qmckl_get_ao_basis_ao_vgl_inplace (qmckl_context context,
@ -3093,7 +3093,7 @@ qmckl_get_ao_basis_ao_vgl_inplace (qmckl_context context,
#+end_src
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code
qmckl_get_ao_basis_ao_value (qmckl_context context,
@ -3161,7 +3161,7 @@ qmckl_get_ao_basis_ao_value_inplace (qmckl_context context,
double* const ao_value,
const int64_t size_max);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code
qmckl_get_ao_basis_ao_value_inplace (qmckl_context context,
@ -6521,20 +6521,94 @@ qmckl_compute_ao_vgl_hpc_gaussian (
exp_mat[iprim][4] = f * (3.0 - 2.0 * ar2[iprim]);
}
/* --- */
for (int i=0 ; i<nucleus_shell_num[inucl] ; ++i) {
for (int j=0 ; j<5 ; ++j) {
#ifdef HAVE_OPENMP
#pragma omp simd simdlen(8)
#endif
for (int j=0 ; j<8 ; ++j) {
ce_mat[i][j] = 0.;
}
}
for (int k=0 ; k<nidx; ++k) {
for (int i=0 ; i<nucleus_shell_num[inucl] ; ++i) {
if (coef_mat[inucl][i][k] != 0.) {
for (int j=0 ; j<5 ; ++j) {
ce_mat[i][j] += coef_mat[inucl][i][k] * exp_mat[k][j];
}
for (int k=0 ; k<nidx; ++k) {
#ifdef HAVE_OPENMP
#pragma omp simd simdlen(8)
#endif
for (int j=0 ; j<8 ; ++j) {
ce_mat[i][j] += coef_mat[inucl][i][k] * exp_mat[k][j];
}
}
}
/*
for (int i=0 ; i<nucleus_shell_num[inucl] ; ++i) {
// Following loop is the assembly version AVX2
__asm__ volatile (
"mov %[k],%%RSI" "\n\t" // &(nidx)
"mov %[a],%%RAX" "\n\t" // &(coef_mat[inucl][i][k])
"mov %[b],%%RBX" "\n\t" // &(exp_mat[k][0])
"mov %[c],%%RCX" "\n\t" // &(ce_mat[i][0])
"vxorpd %%YMM0,%%YMM0,%%YMM0" "\n\t" // ce_mat[i][:] = 0.
"vxorpd %%YMM2,%%YMM2,%%YMM2" "\n\t" // ce_mat[i][:] = 0.
"test %%RSI,%%RSI" "\n\t"
"je .L" "K_LOOP" "%=" "\n\t"
".L" "LOOP1" "%=" ":\n\t"
"vbroadcastsd 0*8(%%RAX),%%YMM1" "\n\t"
"vfmadd231pd 0*8(%%RBX),%%YMM1,%%YMM0" "\n\t"
"vfmadd231pd 4*8(%%RBX),%%YMM1,%%YMM2" "\n\t"
"lea 1*8(%%RAX),%%RAX" "\n\t"
"lea 8*8(%%RBX),%%RBX" "\n\t"
"dec %%RSI" "\n\t"
"jne .L" "LOOP1" "%=" "\n\t"
".L" "K_LOOP" "%=" ":\n\t"
"vmovupd %%YMM0,0*8(%%RCX)" "\n\t"
"vmovupd %%YMM2,4*8(%%RCX)" "\n\t"
: :
[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",
"ymm0", "ymm1", "ymm2", "memory" );
}
}
,*/
/*
// Following loop is the assembly version AVX512
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])
"mov %[b],%%RBX" "\n\t" // &(exp_mat[k][0])
"mov %[c],%%RCX" "\n\t" // &(ce_mat[i][0])
"vxorpd %%ZMM0,%%ZMM0,%%ZMM0" "\n\t" // ce_mat[i][:] = 0.
"test %%RSI,%%RSI" "\n\t"
"je .L" "K_LOOP" "%=" "\n\t"
".L" "LOOP1" "%=" ":\n\t"
"vbroadcastsd 0*8(%%RAX),%%ZMM1" "\n\t"
"vfmadd231pd 0*8(%%RBX),%%ZMM1,%%ZMM0" "\n\t"
"lea 1*8(%%RAX),%%RAX" "\n\t"
"lea 8*8(%%RBX),%%RBX" "\n\t"
"dec %%RSI" "\n\t"
"jne .L" "LOOP1" "%=" "\n\t"
".L" "K_LOOP" "%=" ":\n\t"
"vmovupd %%ZMM0,0*8(%%RCX)" "\n\t"
: : [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];
@ -6939,10 +7013,10 @@ def d2f(a,x,y,n):
elif n == 2: h = np.array([0.,h0,0.])
elif n == 3: h = np.array([0.,0.,h0])
return ( fx(a,x+h,y) - 2.*fx(a,x,y) + fx(a,x-h,y) ) / h0**2
# return np.sum( [( (2.*b*(x-y)[n-1])**2 -2.*b ) * c * np.exp( -b*(np.linalg.norm(x-y))**2) for b,c in a] )
# return np.sum( [( (2.*b*(x-y)[n-1])**2 -2.*b ) * c * np.exp( -b*(np.linalg.norm(x-y))**2) for b,c in a] )
def lf(a,x,y):
# return np.sum( [( (2.*b*np.linalg.norm(x-y))**2 -6.*b ) * c * np.exp( -b*(np.linalg.norm(x-y))**2) for b,c in a] )
# return np.sum( [( (2.*b*np.linalg.norm(x-y))**2 -6.*b ) * c * np.exp( -b*(np.linalg.norm(x-y))**2) for b,c in a] )
return d2f(a,x,y,1) + d2f(a,x,y,2) + d2f(a,x,y,3)