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Fix merge issue with qmckl_ao.org

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Aurélien Delval 2021-10-13 15:01:23 +02:00 committed by GitHub
parent c84deac647
commit 3cf86817f4
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1 changed files with 26 additions and 40 deletions
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@ -65,7 +65,6 @@ gradients and Laplacian of the atomic basis functions.
#include "chbrclf.h" #include "chbrclf.h"
#include "qmckl_ao_private_func.h" #include "qmckl_ao_private_func.h"
int main() { int main() {
qmckl_context context; qmckl_context context;
context = qmckl_context_create(); context = qmckl_context_create();
@ -119,7 +118,6 @@ int main() {
Computed data: Computed data:
|--------------------------+----------------------------+-----------------------------------------------------------------------------------------------| |--------------------------+----------------------------+-----------------------------------------------------------------------------------------------|
| ~coefficient_normalized~ | ~[prim_num]~ | Normalized primitive coefficients | | ~coefficient_normalized~ | ~[prim_num]~ | Normalized primitive coefficients |
| ~nucleus_prim_index~ | ~[nucl_num]~ | Index of the first primitive for each nucleus | | ~nucleus_prim_index~ | ~[nucl_num]~ | Index of the first primitive for each nucleus |
@ -138,7 +136,6 @@ int main() {
| ~coeff_norm_sorted~ | ~[prim_num]~ | Array of normalized coefficients for sorted primitives | | ~coeff_norm_sorted~ | ~[prim_num]~ | Array of normalized coefficients for sorted primitives |
| ~prim_factor_sorted~ | ~[prim_num]~ | Normalization factors of the sorted primtives | | ~prim_factor_sorted~ | ~[prim_num]~ | Normalization factors of the sorted primtives |
For H_2 with the following basis set, For H_2 with the following basis set,
#+NAME: basis #+NAME: basis
@ -1747,7 +1744,6 @@ end function qmckl_ao_gaussian_vgl
# Test # Test
#+begin_src f90 :tangle (eval f_test) #+begin_src f90 :tangle (eval f_test)
integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C) integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C)
use qmckl use qmckl
use qmckl_probes_f use qmckl_probes_f
@ -1783,6 +1779,7 @@ integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C)
A(i) = 0.0013 * dble(ishft(1,i)) A(i) = 0.0013 * dble(ishft(1,i))
end do end do
test_qmckl_ao_gaussian_vgl = & test_qmckl_ao_gaussian_vgl = &
qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv) qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv)
@ -1837,8 +1834,8 @@ integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C)
#endif #endif
test_qmckl_ao_gaussian_vgl = 0 test_qmckl_ao_gaussian_vgl = 0
deallocate(VGL)
deallocate(VGL)
end function test_qmckl_ao_gaussian_vgl end function test_qmckl_ao_gaussian_vgl
#+end_src #+end_src
@ -1959,7 +1956,6 @@ qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context)
:END: :END:
#+NAME: qmckl_ao_basis_primitive_gaussian_vgl_args #+NAME: qmckl_ao_basis_primitive_gaussian_vgl_args
| qmckl_context | context | in | Global state | | qmckl_context | context | in | Global state |
| int64_t | prim_num | in | Number of primitives | | int64_t | prim_num | in | Number of primitives |
| int64_t | elec_num | in | Number of electrons | | int64_t | elec_num | in | Number of electrons |
@ -1998,7 +1994,6 @@ integer function qmckl_compute_ao_basis_primitive_gaussian_vgl_f(context, &
do inucl=1,nucl_num do inucl=1,nucl_num
! C is zero-based, so shift bounds by one ! C is zero-based, so shift bounds by one
do iprim = nucleus_prim_index(inucl)+1, nucleus_prim_index(inucl+1) do iprim = nucleus_prim_index(inucl)+1, nucleus_prim_index(inucl+1)
do ielec = 1, elec_num do ielec = 1, elec_num
x = elec_coord(ielec,1) - nucl_coord(inucl,1) x = elec_coord(ielec,1) - nucl_coord(inucl,1)
y = elec_coord(ielec,2) - nucl_coord(inucl,2) y = elec_coord(ielec,2) - nucl_coord(inucl,2)
@ -2173,7 +2168,6 @@ assert( fabs(prim_vgl[4][26][7] - ( 2.0392163767356572E-002)) < 1.e-14 );
// l : primitives // l : primitives
k=0; k=0;
for (j=0 ; j<elec_num ; ++j) { for (j=0 ; j<elec_num ; ++j) {
for (i=0 ; i<nucl_num ; ++i) { for (i=0 ; i<nucl_num ; ++i) {
@ -2332,7 +2326,6 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context)
:END: :END:
#+NAME: qmckl_ao_basis_shell_gaussian_vgl_args #+NAME: qmckl_ao_basis_shell_gaussian_vgl_args
| ~qmckl_context~ | ~context~ | in | Global state | | ~qmckl_context~ | ~context~ | in | Global state |
| ~int64_t~ | ~prim_num~ | in | Number of primitives | | ~int64_t~ | ~prim_num~ | in | Number of primitives |
| ~int64_t~ | ~shell_num~ | in | Number of shells | | ~int64_t~ | ~shell_num~ | in | Number of shells |
@ -2382,7 +2375,6 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f(context, &
do inucl=1,nucl_num do inucl=1,nucl_num
do ielec = 1, elec_num do ielec = 1, elec_num
x = elec_coord(ielec,1) - nucl_coord(inucl,1) x = elec_coord(ielec,1) - nucl_coord(inucl,1)
@ -2410,7 +2402,6 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f(context, &
v = coef_normalized(iprim) * dexp(-ar2) v = coef_normalized(iprim) * dexp(-ar2)
two_a = -2.d0 * expo(iprim) * v two_a = -2.d0 * expo(iprim) * v
shell_vgl(ishell, ielec, 1) = & shell_vgl(ishell, ielec, 1) = &
shell_vgl(ishell, ielec, 1) + v shell_vgl(ishell, ielec, 1) + v
@ -2429,7 +2420,6 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f(context, &
end do end do
end do end do
end do end do
end do end do
@ -2783,7 +2773,6 @@ end function qmckl_ao_power_f
#+begin_src f90 :tangle (eval f_test) #+begin_src f90 :tangle (eval f_test)
integer(c_int32_t) function test_qmckl_ao_power(context) bind(C) integer(c_int32_t) function test_qmckl_ao_power(context) bind(C)
use qmckl use qmckl
use qmckl_probes_f use qmckl_probes_f
@ -3380,7 +3369,6 @@ qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context)
:END: :END:
#+NAME: qmckl_ao_vgl_args #+NAME: qmckl_ao_vgl_args
| ~qmckl_context~ | ~context~ | in | Global state | | ~qmckl_context~ | ~context~ | in | Global state |
| ~int64_t~ | ~ao_num~ | in | Number of AOs | | ~int64_t~ | ~ao_num~ | in | Number of AOs |
| ~int64_t~ | ~shell_num~ | in | Number of shells | | ~int64_t~ | ~shell_num~ | in | Number of shells |
@ -3447,7 +3435,6 @@ integer function qmckl_compute_ao_vgl_f(context, &
! TODO : Use numerical precision here ! TODO : Use numerical precision here
cutoff = -dlog(1.d-15) cutoff = -dlog(1.d-15)
do ielec = 1, elec_num do ielec = 1, elec_num
e_coord(1) = elec_coord(ielec,1) e_coord(1) = elec_coord(ielec,1)
e_coord(2) = elec_coord(ielec,2) e_coord(2) = elec_coord(ielec,2)
@ -3725,7 +3712,6 @@ printf(" ao_vgl ao_vgl[0][26][224] %25.15e\n", ao_vgl[0][26][224]);
printf(" ao_vgl ao_vgl[1][26][224] %25.15e\n", ao_vgl[1][26][224]); printf(" ao_vgl ao_vgl[1][26][224] %25.15e\n", ao_vgl[1][26][224]);
printf("\n"); printf("\n");
assert( fabs(ao_vgl[0][26][219] - ( 1.020298798341620e-08)) < 1.e-14 ); assert( fabs(ao_vgl[0][26][219] - ( 1.020298798341620e-08)) < 1.e-14 );
assert( fabs(ao_vgl[1][26][219] - (-4.928035238010602e-08)) < 1.e-14 ); assert( fabs(ao_vgl[1][26][219] - (-4.928035238010602e-08)) < 1.e-14 );
assert( fabs(ao_vgl[0][26][220] - ( 1.516643537739178e-08)) < 1.e-14 ); assert( fabs(ao_vgl[0][26][220] - ( 1.516643537739178e-08)) < 1.e-14 );