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Merge branch 'master' into wf_det_grad_cof

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vijay 2021-10-11 23:02:09 +02:00 committed by GitHub
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1 changed files with 18 additions and 14 deletions
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@ -438,6 +438,7 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
| ~double~ | ~coef_normalized[ao_num][mo_num]~ | in | AO to MO transformation matrix | | ~double~ | ~coef_normalized[ao_num][mo_num]~ | in | AO to MO transformation matrix |
| ~double~ | ~ao_vgl[5][elec_num][ao_num]~ | in | Value, gradients and Laplacian of the AOs | | ~double~ | ~ao_vgl[5][elec_num][ao_num]~ | in | Value, gradients and Laplacian of the AOs |
| ~double~ | ~mo_vgl[5][elec_num][mo_num]~ | out | Value, gradients and Laplacian of the MOs | | ~double~ | ~mo_vgl[5][elec_num][mo_num]~ | out | Value, gradients and Laplacian of the MOs |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, & integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, &
@ -451,6 +452,7 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, &
integer*8 , intent(in) :: elec_num integer*8 , intent(in) :: elec_num
double precision , intent(in) :: ao_vgl(ao_num,elec_num,5) double precision , intent(in) :: ao_vgl(ao_num,elec_num,5)
double precision , intent(in) :: coef_normalized(mo_num,ao_num) double precision , intent(in) :: coef_normalized(mo_num,ao_num)
double precision , intent(out) :: mo_vgl(mo_num,elec_num,5) double precision , intent(out) :: mo_vgl(mo_num,elec_num,5)
logical*8 :: TransA, TransB logical*8 :: TransA, TransB
double precision,dimension(:,:),allocatable :: mo_vgl_big double precision,dimension(:,:),allocatable :: mo_vgl_big
@ -498,6 +500,7 @@ integer function qmckl_compute_mo_basis_gaussian_vgl_f(context, &
deallocate(mo_vgl_big) deallocate(mo_vgl_big)
deallocate(ao_vgl_big) deallocate(ao_vgl_big)
end function qmckl_compute_mo_basis_gaussian_vgl_f end function qmckl_compute_mo_basis_gaussian_vgl_f
#+end_src #+end_src
@ -532,6 +535,7 @@ end function qmckl_compute_mo_basis_gaussian_vgl_f
integer (c_int64_t) , intent(in) , value :: mo_num integer (c_int64_t) , intent(in) , value :: mo_num
integer (c_int64_t) , intent(in) , value :: elec_num integer (c_int64_t) , intent(in) , value :: elec_num
real (c_double ) , intent(in) :: coef_normalized(mo_num,ao_num) real (c_double ) , intent(in) :: coef_normalized(mo_num,ao_num)
real (c_double ) , intent(in) :: ao_vgl(ao_num,elec_num,5) real (c_double ) , intent(in) :: ao_vgl(ao_num,elec_num,5)
real (c_double ) , intent(out) :: mo_vgl(mo_num,elec_num,5) real (c_double ) , intent(out) :: mo_vgl(mo_num,elec_num,5)
@ -735,8 +739,8 @@ assert (rc == QMCKL_SUCCESS);
assert(qmckl_mo_basis_provided(context)); assert(qmckl_mo_basis_provided(context));
double mo_vgl[5][walk_num][elec_num][chbrclf_mo_num]; double mo_vgl[5][elec_num][chbrclf_mo_num];
rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0][0])); rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0]));
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
// Test overlap of MO // Test overlap of MO
@ -781,18 +785,18 @@ assert (rc == QMCKL_SUCCESS);
printf("\n"); printf("\n");
printf(" mo_vgl mo_vgl[0][0][26][219] %25.15e\n", mo_vgl[0][0][2][3]); printf(" mo_vgl mo_vgl[0][26][219] %25.15e\n", mo_vgl[0][2][3]);
printf(" mo_vgl mo_vgl[1][0][26][219] %25.15e\n", mo_vgl[1][0][2][3]); printf(" mo_vgl mo_vgl[1][26][219] %25.15e\n", mo_vgl[1][2][3]);
printf(" mo_vgl mo_vgl[0][0][26][220] %25.15e\n", mo_vgl[0][0][2][3]); printf(" mo_vgl mo_vgl[0][26][220] %25.15e\n", mo_vgl[0][2][3]);
printf(" mo_vgl mo_vgl[1][0][26][220] %25.15e\n", mo_vgl[1][0][2][3]); printf(" mo_vgl mo_vgl[1][26][220] %25.15e\n", mo_vgl[1][2][3]);
printf(" mo_vgl mo_vgl[0][0][26][221] %25.15e\n", mo_vgl[0][0][2][3]); printf(" mo_vgl mo_vgl[0][26][221] %25.15e\n", mo_vgl[0][2][3]);
printf(" mo_vgl mo_vgl[1][0][26][221] %25.15e\n", mo_vgl[1][0][2][3]); printf(" mo_vgl mo_vgl[1][26][221] %25.15e\n", mo_vgl[1][2][3]);
printf(" mo_vgl mo_vgl[0][0][26][222] %25.15e\n", mo_vgl[0][0][2][3]); printf(" mo_vgl mo_vgl[0][26][222] %25.15e\n", mo_vgl[0][2][3]);
printf(" mo_vgl mo_vgl[1][0][26][222] %25.15e\n", mo_vgl[1][0][2][3]); printf(" mo_vgl mo_vgl[1][26][222] %25.15e\n", mo_vgl[1][2][3]);
printf(" mo_vgl mo_vgl[0][0][26][223] %25.15e\n", mo_vgl[0][0][2][3]); printf(" mo_vgl mo_vgl[0][26][223] %25.15e\n", mo_vgl[0][2][3]);
printf(" mo_vgl mo_vgl[1][0][26][223] %25.15e\n", mo_vgl[1][0][2][3]); printf(" mo_vgl mo_vgl[1][26][223] %25.15e\n", mo_vgl[1][2][3]);
printf(" mo_vgl mo_vgl[0][0][26][224] %25.15e\n", mo_vgl[0][0][2][3]); printf(" mo_vgl mo_vgl[0][26][224] %25.15e\n", mo_vgl[0][2][3]);
printf(" mo_vgl mo_vgl[1][0][26][224] %25.15e\n", mo_vgl[1][0][2][3]); printf(" mo_vgl mo_vgl[1][26][224] %25.15e\n", mo_vgl[1][2][3]);
printf("\n"); printf("\n");
} }