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Removed calloc
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@scemama
scemama committed Nov 29, 2023
1 parent c6d1938 commit 4df54f2
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Showing 2 changed files with 29 additions and 20 deletions.
29 changes: 16 additions & 13 deletions org/qmckl_ao.org
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Original file line number Diff line number Diff line change
Expand Up @@ -3566,7 +3566,7 @@ assert(0 == test_qmckl_ao_gaussian_vgl(context));
const double* coord,
const double* nucl_coord,
const double* expo,
double* const primitive_vgl );
double* const primitive_vgl );
#+end_src


Expand All @@ -3578,6 +3578,8 @@ function qmckl_compute_ao_basis_primitive_gaussian_vgl &
use, intrinsic :: iso_c_binding

use qmckl_constants

use qmckl, only: qmckl_get_numprec_epsilon
implicit none
integer (qmckl_context), intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: prim_num
Expand All @@ -3596,7 +3598,7 @@ function qmckl_compute_ao_basis_primitive_gaussian_vgl &
info = QMCKL_SUCCESS

! Don't compute exponentials when the result will be almost zero.
cutoff = 27.631021115928547d0 ! -dlog(1.d-12)
cutoff = -dlog(qmckl_get_numprec_epsilon(context))

do inucl=1,nucl_num
! C is zero-based, so shift bounds by one
Expand Down Expand Up @@ -3867,7 +3869,7 @@ print ( "[7][4][26] : %e"% lf(a,x,y))
const double* nucl_coord,
const double* expo,
const double* coef_normalized,
double* const shell_vgl );
double* const shell_vgl );
#+end_src

#+begin_src f90 :comments org :tangle (eval f) :noweb yes
Expand All @@ -3880,6 +3882,7 @@ function qmckl_compute_ao_basis_shell_gaussian_vgl( &

use, intrinsic :: iso_c_binding
use qmckl_constants
use qmckl, only: qmckl_get_numprec_epsilon

implicit none
integer (qmckl_context), intent(in) , value :: context
Expand Down Expand Up @@ -3908,7 +3911,7 @@ function qmckl_compute_ao_basis_shell_gaussian_vgl( &

! Don't compute exponentials when the result will be almost zero.
! TODO : Use numerical precision here
cutoff = 27.631021115928547d0 !-dlog(1.d-12)
cutoff = -dlog(qmckl_get_numprec_epsilon(context))

do ipoint = 1, point_num

Expand Down Expand Up @@ -4237,7 +4240,7 @@ print ( "[1][4][26] : %25.15e"% lf(a,x,y))
const double* X,
const int32_t* LMAX,
double* const P,
const int64_t ldp );
const int64_t ldp );
#+end_src

#+begin_src f90 :tangle (eval f)
Expand Down Expand Up @@ -4317,7 +4320,7 @@ end function qmckl_ao_power
*** Test :noexport:

#+begin_src f90 :tangle (eval f_test)
function test_qmckl_ao_power(context) bind(C)
function test_qmckl_ao_power(context) bind(C)
use qmckl
implicit none

Expand Down Expand Up @@ -4452,7 +4455,7 @@ assert(0 == test_qmckl_ao_power(context));
int32_t* const L,
const int64_t ldl,
double* const VGL,
const int64_t ldv );
const int64_t ldv );
#+end_src

#+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_vgl_doc")
Expand All @@ -4468,7 +4471,7 @@ assert(0 == test_qmckl_ao_power(context));
int32_t* const L,
const int64_t ldl,
double* const VGL,
const int64_t ldv );
const int64_t ldv );
#+end_src

#+begin_src c :tangle (eval c) :comments org
Expand Down Expand Up @@ -4693,7 +4696,7 @@ end function qmckl_ao_polynomial_vgl_doc
int32_t* const L,
const int64_t ldl,
double* const VGL,
const int64_t ldv );
const int64_t ldv );
#+end_src

#+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_transp_vgl_doc")
Expand All @@ -4709,7 +4712,7 @@ end function qmckl_ao_polynomial_vgl_doc
int32_t* const L,
const int64_t ldl,
double* const VGL,
const int64_t ldv );
const int64_t ldv );
#+end_src

# #+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_transp_vgl_hpc")
Expand Down Expand Up @@ -5204,7 +5207,7 @@ qmckl_ao_polynomial_transp_vgl_hpc (const qmckl_context context,
*** Test :noexport:

#+begin_src f90 :tangle (eval f_test)
function test_qmckl_ao_polynomial_vgl(context) bind(C)
function test_qmckl_ao_polynomial_vgl(context) bind(C)
use qmckl
implicit none

Expand Down Expand Up @@ -5579,7 +5582,7 @@ qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context,
float exp_mat_sp[prim_max] __attribute__((aligned(64)));
double ce_mat[shell_max] __attribute__((aligned(64)));

int32_t (*coef_mat_sparse_idx)[shell_max][prim_max+1] __attribute__((aligned(64))) =
int32_t (*coef_mat_sparse_idx)[shell_max][prim_max+1] __attribute__((aligned(64))) =
malloc(nucl_num * sizeof (*coef_mat_sparse_idx));

double (*coef_mat_sparse)[shell_max][prim_max+1] __attribute__((aligned(64))) =
Expand Down Expand Up @@ -6365,7 +6368,7 @@ qmckl_compute_ao_vgl_hpc_gaussian (
float exp_mat_sp[prim_max] __attribute__((aligned(64)));
double ce_mat[shell_max][8] __attribute__((aligned(64))) ;

int32_t (*coef_mat_sparse_idx)[shell_max][prim_max+1] __attribute__((aligned(64))) =
int32_t (*coef_mat_sparse_idx)[shell_max][prim_max+1] __attribute__((aligned(64))) =
malloc(nucl_num * sizeof (*coef_mat_sparse_idx));

double (*coef_mat_sparse)[shell_max][prim_max+1] __attribute__((aligned(64))) =
Expand Down
20 changes: 13 additions & 7 deletions org/qmckl_mo.org
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Original file line number Diff line number Diff line change
Expand Up @@ -1309,18 +1309,23 @@ qmckl_compute_mo_basis_mo_value_hpc_sp (const qmckl_context context,
}

#ifdef HAVE_OPENMP
#pragma omp parallel for
#pragma omp parallel
#endif
{
int64_t* __attribute__((aligned(64))) idx = calloc((size_t) ao_num, sizeof(int64_t));
float* __attribute__((aligned(64))) av1 = calloc((size_t) ao_num, sizeof(float));
assert (idx != NULL);
assert (av1 != NULL);

#ifdef HAVE_OPENMP
#pragma omp for
#endif
for (int64_t ipoint=0 ; ipoint < point_num ; ++ipoint) {
double* restrict const vgl1 = &(mo_value[ipoint*mo_num]);
const double* restrict avgl1 = &(ao_value[ipoint*ao_num]);

// memset(vgl_sp, 0, mo_num*sizeof(float));
int64_t* __attribute__((aligned(64))) idx = calloc((size_t) ao_num, sizeof(int64_t));
float* __attribute__((aligned(64))) av1 = calloc((size_t) ao_num, sizeof(float));
float* __attribute__((aligned(64))) vgl_sp = calloc((size_t) mo_num, sizeof(float));
assert (idx != NULL);
assert (av1 != NULL);
assert (vgl_sp != NULL);

int64_t nidx=0;
Expand Down Expand Up @@ -1374,9 +1379,10 @@ qmckl_compute_mo_basis_mo_value_hpc_sp (const qmckl_context context,
for (int64_t i=0 ; i<mo_num ; ++i) {
vgl1[i] = (double) vgl_sp[i];
}
free(av1);
free(idx);
free(vgl_sp);
}
free(av1);
free(idx);
}
free(coefficient_t_sp);
return QMCKL_SUCCESS;
Expand Down

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