mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-11-04 13:14:02 +01:00
Fix bug in HPC laplacian AO
This commit is contained in:
parent
7fc10a47a1
commit
d257e28b92
@ -114,6 +114,12 @@ int main() {
|
||||
|
||||
#+end_src
|
||||
|
||||
#+NAME:fortran_cutoff
|
||||
#+begin_src fortran
|
||||
cutoff = qmckl_get_numprec_precision(context)
|
||||
cutoff = dlog(2.d0**(cutoff-2))
|
||||
#+end_src
|
||||
|
||||
* Context
|
||||
|
||||
** Constant data
|
||||
@ -3605,7 +3611,7 @@ function qmckl_compute_ao_basis_primitive_gaussian_vgl &
|
||||
|
||||
use qmckl_constants
|
||||
|
||||
use qmckl, only: qmckl_get_numprec_epsilon
|
||||
use qmckl, only: qmckl_get_numprec_precision
|
||||
implicit none
|
||||
integer (qmckl_context), intent(in) , value :: context
|
||||
integer (c_int64_t) , intent(in) , value :: prim_num
|
||||
@ -3624,7 +3630,7 @@ function qmckl_compute_ao_basis_primitive_gaussian_vgl &
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
! Don't compute exponentials when the result will be almost zero.
|
||||
cutoff = -dlog(qmckl_get_numprec_epsilon(context))
|
||||
<<fortran_cutoff>>
|
||||
|
||||
do inucl=1,nucl_num
|
||||
! C is zero-based, so shift bounds by one
|
||||
@ -3908,7 +3914,7 @@ function qmckl_compute_ao_basis_shell_gaussian_vgl( &
|
||||
|
||||
use, intrinsic :: iso_c_binding
|
||||
use qmckl_constants
|
||||
use qmckl, only: qmckl_get_numprec_epsilon
|
||||
use qmckl, only: qmckl_get_numprec_precision
|
||||
|
||||
implicit none
|
||||
integer (qmckl_context), intent(in) , value :: context
|
||||
@ -3936,7 +3942,7 @@ function qmckl_compute_ao_basis_shell_gaussian_vgl( &
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
! Don't compute exponentials when the result will be almost zero.
|
||||
cutoff = -dlog(qmckl_get_numprec_epsilon(context))
|
||||
<<fortran_cutoff>>
|
||||
|
||||
do ipoint = 1, point_num
|
||||
|
||||
@ -4358,7 +4364,7 @@ function test_qmckl_ao_power(context) bind(C)
|
||||
integer*8 :: i,j
|
||||
double precision :: epsilon
|
||||
|
||||
epsilon = qmckl_get_numprec_epsilon(context)
|
||||
epsilon = qmckl_get_numprec_precision(context)
|
||||
|
||||
n = 100;
|
||||
LDP = 10;
|
||||
@ -5247,7 +5253,7 @@ function test_qmckl_ao_polynomial_vgl(context) bind(C)
|
||||
double precision :: epsilon
|
||||
integer(qmckl_exit_code) :: test_qmckl_ao_polynomial_vgl
|
||||
|
||||
epsilon = qmckl_get_numprec_epsilon(context)
|
||||
epsilon = qmckl_get_numprec_precision(context)
|
||||
|
||||
X = (/ 1.1 , 2.2 , 3.3 /)
|
||||
R = (/ 0.1 , 1.2 , -2.3 /)
|
||||
@ -5405,7 +5411,7 @@ function qmckl_compute_nucleus_range_gaussian(context, &
|
||||
bind(C) result(info)
|
||||
use, intrinsic :: iso_c_binding
|
||||
use qmckl_constants
|
||||
use qmckl, only: qmckl_ao_polynomial_vgl, qmckl_get_numprec_epsilon
|
||||
use qmckl, only: qmckl_ao_polynomial_vgl, qmckl_get_numprec_precision
|
||||
implicit none
|
||||
integer (qmckl_context), intent(in) , value :: context
|
||||
integer (c_int64_t) , intent(in) , value :: ao_num
|
||||
@ -5566,7 +5572,7 @@ function qmckl_compute_ao_value_doc(context, &
|
||||
bind(C) result(info)
|
||||
use, intrinsic :: iso_c_binding
|
||||
use qmckl_constants
|
||||
use qmckl, only: qmckl_ao_polynomial_vgl, qmckl_get_numprec_epsilon
|
||||
use qmckl, only: qmckl_ao_polynomial_vgl, qmckl_get_numprec_precision
|
||||
implicit none
|
||||
integer (qmckl_context), intent(in) , value :: context
|
||||
integer (c_int64_t) , intent(in) , value :: ao_num
|
||||
@ -5618,7 +5624,7 @@ function qmckl_compute_ao_value_doc(context, &
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
! Don't compute polynomials when the radial part is zero.
|
||||
cutoff = -dlog(qmckl_get_numprec_epsilon(context))
|
||||
<<fortran_cutoff>>
|
||||
|
||||
do ipoint = 1, point_num
|
||||
e_coord(1) = coord(ipoint,1)
|
||||
@ -6354,7 +6360,7 @@ function qmckl_compute_ao_vgl_doc(context, &
|
||||
bind(C) result(info)
|
||||
use, intrinsic :: iso_c_binding
|
||||
use qmckl_constants
|
||||
use qmckl, only : qmckl_ao_polynomial_vgl, qmckl_get_numprec_epsilon
|
||||
use qmckl, only : qmckl_ao_polynomial_vgl, qmckl_get_numprec_precision
|
||||
implicit none
|
||||
integer (qmckl_context), intent(in) , value :: context
|
||||
integer (c_int64_t) , intent(in) , value :: ao_num
|
||||
@ -6405,7 +6411,7 @@ function qmckl_compute_ao_vgl_doc(context, &
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
! Don't compute polynomials when the radial part is zero.
|
||||
cutoff = -dlog(qmckl_get_numprec_epsilon(context))
|
||||
<<fortran_cutoff>>
|
||||
|
||||
do ipoint = 1, point_num
|
||||
e_coord(1) = coord(ipoint,1)
|
||||
@ -6805,7 +6811,7 @@ IVDEP
|
||||
ao_vgl_2[0] = s2 * f[0];
|
||||
ao_vgl_3[0] = s3 * f[0];
|
||||
ao_vgl_4[0] = s4 * f[0];
|
||||
ao_vgl_5[0] = s5;
|
||||
ao_vgl_5[0] = s5 * f[0];
|
||||
break;
|
||||
case 3:
|
||||
IVDEP
|
||||
|
||||
@ -119,6 +119,7 @@ int main() {
|
||||
#include <string.h>
|
||||
#include <stdbool.h>
|
||||
#include <assert.h>
|
||||
#include <math.h>
|
||||
|
||||
#include "qmckl.h"
|
||||
#include "qmckl_context_private_type.h"
|
||||
|
||||
@ -368,7 +368,7 @@ qmckl_trexio_read_ao_X(qmckl_context context, trexio_t* const file)
|
||||
*** Number of atomic orbitals
|
||||
|
||||
#+begin_src c :tangle (eval c)
|
||||
int64_t ao_num = 0LL;
|
||||
int64_t ao_num = 0;
|
||||
|
||||
rcio = trexio_read_ao_num_64(file, &ao_num);
|
||||
if (rcio != TREXIO_SUCCESS) {
|
||||
|
||||
Loading…
Reference in New Issue
Block a user