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Added size_max to elec_coord

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This commit is contained in:
Anthony Scemama 2022-01-17 16:09:41 +01:00
parent ba0c93d015
commit 91946f3ec4
6 changed files with 173 additions and 161 deletions
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6
org/qmckl_ao.org
View File

@ -3312,7 +3312,7 @@ print ( "[7][4][26] : %e"% lf(a,x,y))
assert(qmckl_electron_provided(context));
rc = qmckl_set_electron_coord (context, 'N', elec_coord);
rc = qmckl_set_electron_coord (context, 'N', elec_coord, walk_num*3*elec_num);
assert(rc == QMCKL_SUCCESS);
@ -3726,7 +3726,7 @@ print ( "[1][4][26] : %25.15e"% lf(a,x,y))
assert(qmckl_electron_provided(context));
rc = qmckl_set_electron_coord (context, 'N', elec_coord);
rc = qmckl_set_electron_coord (context, 'N', elec_coord, walk_num*3*elec_num);
assert(rc == QMCKL_SUCCESS);
@ -4752,7 +4752,7 @@ assert (rc == QMCKL_SUCCESS);
assert(qmckl_electron_provided(context));
rc = qmckl_set_electron_coord (context, 'N', elec_coord);
rc = qmckl_set_electron_coord (context, 'N', elec_coord, walk_num*3*elec_num);
assert(rc == QMCKL_SUCCESS);

134
org/qmckl_determinant.org
View File

@ -106,7 +106,7 @@ int main() {
| ~mo_index_beta~ | ~mo_index[det_num_beta][walk_num][beta_num]~ | Index of MOs for each walker |
Computed data:
|-----------------------------+------------------------------------------------------+-------------------------------------------------------------------------------------------|
| ~up_num~ | ~int64_t~ | Number of number of α electrons |
| ~donwn_num~ | ~int64_t~ | Number of number of β electrons |
@ -128,17 +128,17 @@ int main() {
| ~det_inv_matrix_beta~ | ~[det_num_beta][walk_num][beta_num][beta_num]~ | Inverse of the β electron slater matrix for each determinant of each walker. |
| ~det_inv_matrix_beta_date~ | ~int64_t~ | Date for the Inverse of the β electron slater matrix for each determinant of each walker. |
|-----------------------------+------------------------------------------------------+-------------------------------------------------------------------------------------------|
** Data structure
#+begin_src c :comments org :tangle (eval h_private_type)
typedef struct qmckl_determinant_struct {
char type;
int64_t walk_num;
int64_t det_num_alpha;
int64_t det_num_beta ;
int64_t up_num;
int64_t down_num;
int64_t walk_num;
int64_t det_num_alpha;
int64_t det_num_beta ;
int64_t up_num;
int64_t down_num;
int64_t* mo_index_alpha;
int64_t* mo_index_beta;
@ -171,10 +171,10 @@ typedef struct qmckl_determinant_struct {
Some values are initialized by default, and are not concerned by
this mechanism.
#+begin_src c :comments org :tangle (eval h_private_func)
#+begin_src c :comments org :tangle (eval h_private_func)
qmckl_exit_code qmckl_init_determinant(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c)
qmckl_exit_code qmckl_init_determinant(qmckl_context context) {
@ -190,9 +190,9 @@ qmckl_exit_code qmckl_init_determinant(qmckl_context context) {
return QMCKL_SUCCESS;
}
#+end_src
** Access functions
#+begin_src c :comments org :tangle (eval h_private_func) :exports none
char qmckl_get_determinant_type (const qmckl_context context);
int64_t qmckl_get_determinant_walk_num (const qmckl_context context);
@ -201,7 +201,7 @@ int64_t qmckl_get_determinant_det_num_beta (const qmckl_context context);
int64_t* qmckl_get_determinant_mo_index_alpha (const qmckl_context context);
int64_t* qmckl_get_determinant_mo_index_beta (const qmckl_context context);
#+end_src
When all the data for the slater determinants have been provided, the following
function returns ~true~.
@ -342,7 +342,7 @@ int64_t* qmckl_get_determinant_mo_index_beta (const qmckl_context context) {
}
#+end_src
** Initialization functions
To set the basis set, all the following functions need to be
@ -458,7 +458,7 @@ qmckl_exit_code qmckl_set_determinant_mo_index_alpha(qmckl_context context, con
}
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->det.walk_num * ctx->det.det_num_alpha *
mem_info.size = ctx->det.walk_num * ctx->det.det_num_alpha *
ctx->electron.up_num * sizeof(int64_t);
int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info);
if (new_array == NULL) {
@ -490,7 +490,7 @@ qmckl_exit_code qmckl_set_determinant_mo_index_beta(qmckl_context context, cons
}
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->det.walk_num * ctx->det.det_num_beta *
mem_info.size = ctx->det.walk_num * ctx->det.det_num_beta *
ctx->electron.down_num * sizeof(int64_t);
int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info);
if (new_array == NULL) {
@ -572,7 +572,7 @@ qmckl_exit_code qmckl_finalize_determinant(qmckl_context context) {
:END:
*** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code qmckl_get_det_vgl_alpha(qmckl_context context, double* const det_vgl_alpha);
qmckl_exit_code qmckl_get_det_vgl_beta(qmckl_context context, double* const det_vgl_beta);
@ -580,7 +580,7 @@ qmckl_exit_code qmckl_get_det_vgl_beta(qmckl_context context, double* const det_
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_get_det_vgl_alpha(qmckl_context context, double * const det_vgl_alpha) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
@ -599,7 +599,7 @@ qmckl_exit_code qmckl_get_det_vgl_alpha(qmckl_context context, double * const de
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
size_t sze = 5 * ctx->det.det_num_alpha * ctx->det.walk_num *
size_t sze = 5 * ctx->det.det_num_alpha * ctx->det.walk_num *
ctx->electron.up_num * ctx->electron.up_num * sizeof(double);
memcpy(det_vgl_alpha, ctx->det.det_vgl_alpha, sze);
@ -607,7 +607,7 @@ qmckl_exit_code qmckl_get_det_vgl_alpha(qmckl_context context, double * const de
}
qmckl_exit_code qmckl_get_det_vgl_beta(qmckl_context context, double * const det_vgl_beta) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
@ -626,7 +626,7 @@ qmckl_exit_code qmckl_get_det_vgl_beta(qmckl_context context, double * const det
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
size_t sze = 5 * ctx->det.det_num_beta * ctx->det.walk_num *
size_t sze = 5 * ctx->det.det_num_beta * ctx->det.walk_num *
ctx->electron.down_num * ctx->electron.down_num * sizeof(double);
memcpy(det_vgl_beta, ctx->det.det_vgl_beta, sze);
@ -644,7 +644,7 @@ qmckl_exit_code qmckl_provide_det_vgl_beta(qmckl_context context);
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_provide_det_vgl_alpha(qmckl_context context) {
qmckl_exit_code rc;
qmckl_exit_code rc;
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
@ -658,14 +658,14 @@ qmckl_exit_code qmckl_provide_det_vgl_alpha(qmckl_context context) {
"qmckl_electron",
NULL);
}
if(!(ctx->electron.provided)) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_electron",
NULL);
}
if (!ctx->ao_basis.provided) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
@ -731,7 +731,7 @@ qmckl_exit_code qmckl_provide_det_vgl_alpha(qmckl_context context) {
QMCKL_FAILURE,
"compute_det_vgl_alpha",
"Not yet implemented");
}
}
if (rc != QMCKL_SUCCESS) {
return rc;
}
@ -757,14 +757,14 @@ qmckl_exit_code qmckl_provide_det_vgl_beta(qmckl_context context) {
"qmckl_electron",
NULL);
}
if(!(ctx->electron.provided)) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_electron",
NULL);
}
if (!ctx->ao_basis.provided) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
@ -806,7 +806,7 @@ qmckl_exit_code qmckl_provide_det_vgl_beta(qmckl_context context) {
ctx->det.det_vgl_beta = det_vgl_beta;
}
qmckl_exit_code rc;
qmckl_exit_code rc;
if (ctx->det.type == 'G') {
rc = qmckl_compute_det_vgl_beta(context,
ctx->det.det_num_beta,
@ -823,7 +823,7 @@ qmckl_exit_code qmckl_provide_det_vgl_beta(qmckl_context context) {
QMCKL_FAILURE,
"compute_det_vgl_beta",
"Not yet implemented");
}
}
if (rc != QMCKL_SUCCESS) {
return rc;
}
@ -854,7 +854,7 @@ qmckl_exit_code qmckl_provide_det_vgl_beta(qmckl_context context) {
| ~mo_num~ | ~int64_t~ | in | Number of MOs |
| ~mo_vgl~ | ~double[5][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs |
| ~det_vgl_alpha~ | ~double[det_num_alpha][walk_num][5][alpha_num][alpha_num]~ | out | Value, gradients and Laplacian of the Det |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_det_vgl_alpha_f(context, &
det_num_alpha, walk_num, alpha_num, beta_num, elec_num, &
@ -919,7 +919,7 @@ end function qmckl_compute_det_vgl_alpha_f
#+end_src
#+CALL: generate_c_header(table=qmckl_compute_det_vgl_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_alpha"))
#+RESULTS:
#+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_compute_det_vgl_alpha (
@ -932,7 +932,7 @@ end function qmckl_compute_det_vgl_alpha_f
const int64_t* mo_index_alpha,
const int64_t mo_num,
const double* mo_vgl,
double* const det_vgl_alpha );
double* const det_vgl_alpha );
#+end_src
#+CALL: generate_c_interface(table=qmckl_compute_det_vgl_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_alpha"))
@ -981,7 +981,7 @@ end function qmckl_compute_det_vgl_alpha_f
end function qmckl_compute_det_vgl_alpha
#+end_src
*** Compute beta
:PROPERTIES:
:Name: qmckl_compute_det_vgl_beta
@ -1002,7 +1002,7 @@ end function qmckl_compute_det_vgl_alpha_f
| ~mo_num~ | ~int64_t~ | in | Number of MOs |
| ~mo_vgl~ | ~double[5][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs |
| ~det_vgl_beta~ | ~double[det_num_beta][walk_num][5][beta_num][beta_num]~ | out | Value, gradients and Laplacian of the Det |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_det_vgl_beta_f(context, &
det_num_beta, walk_num, alpha_num, beta_num, elec_num, &
@ -1080,9 +1080,9 @@ end function qmckl_compute_det_vgl_beta_f
const int64_t* mo_index_beta,
const int64_t mo_num,
const double* mo_vgl,
double* const det_vgl_beta );
double* const det_vgl_beta );
#+end_src
#+CALL: generate_c_interface(table=qmckl_compute_det_vgl_beta_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_beta"))
#+RESULTS:
@ -1129,7 +1129,7 @@ end function qmckl_compute_det_vgl_beta_f
end function qmckl_compute_det_vgl_beta
#+end_src
*** Test
#+begin_src c :tangle (eval c_test) :exports none
@ -1146,7 +1146,7 @@ const int64_t nucl_num = chbrclf_nucl_num;
const double* nucl_charge = chbrclf_charge;
const double* nucl_coord = &(chbrclf_nucl_coord[0][0]);
rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
assert (rc == QMCKL_SUCCESS);
rc = qmckl_set_electron_walk_num (context, walk_num);
@ -1154,7 +1154,7 @@ assert (rc == QMCKL_SUCCESS);
assert(qmckl_electron_provided(context));
rc = qmckl_set_electron_coord (context, 'N', elec_coord);
rc = qmckl_set_electron_coord (context, 'N', elec_coord, walk_num*elec_num*3);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_nucleus_num (context, nucl_num);
@ -1307,7 +1307,7 @@ rc = qmckl_get_det_vgl_beta(context, &(det_vgl_beta[0][0][0][0][0]));
assert (rc == QMCKL_SUCCESS);
#+end_src
** Inverse of Determinant matrix
:PROPERTIES:
:Name: qmckl_compute_det_inv_matrix
@ -1316,7 +1316,7 @@ assert (rc == QMCKL_SUCCESS);
:END:
*** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code qmckl_get_det_inv_matrix_alpha(qmckl_context context, double* const det_inv_matrix_alpha);
qmckl_exit_code qmckl_get_det_inv_matrix_beta(qmckl_context context, double* const det_inv_matrix_beta);
@ -1328,7 +1328,7 @@ qmckl_exit_code qmckl_get_det_beta(qmckl_context context, double* const det_adj_
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_get_det_inv_matrix_alpha(qmckl_context context, double * const det_inv_matrix_alpha) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
@ -1357,7 +1357,7 @@ qmckl_exit_code qmckl_get_det_inv_matrix_alpha(qmckl_context context, double * c
}
qmckl_exit_code qmckl_get_det_inv_matrix_beta(qmckl_context context, double * const det_inv_matrix_beta) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
@ -1386,7 +1386,7 @@ qmckl_exit_code qmckl_get_det_inv_matrix_beta(qmckl_context context, double * co
}
qmckl_exit_code qmckl_get_det_adj_matrix_alpha(qmckl_context context, double * const det_adj_matrix_alpha) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
@ -1415,7 +1415,7 @@ qmckl_exit_code qmckl_get_det_adj_matrix_alpha(qmckl_context context, double * c
}
qmckl_exit_code qmckl_get_det_adj_matrix_beta(qmckl_context context, double * const det_adj_matrix_beta) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
@ -1444,7 +1444,7 @@ qmckl_exit_code qmckl_get_det_adj_matrix_beta(qmckl_context context, double * co
}
qmckl_exit_code qmckl_get_det_alpha(qmckl_context context, double * const det_value_alpha) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
@ -1473,7 +1473,7 @@ qmckl_exit_code qmckl_get_det_alpha(qmckl_context context, double * const det_va
}
qmckl_exit_code qmckl_get_det_beta(qmckl_context context, double * const det_value_beta) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
@ -1502,7 +1502,7 @@ qmckl_exit_code qmckl_get_det_beta(qmckl_context context, double * const det_val
}
#+end_src
*** Provide
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
@ -1526,14 +1526,14 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_alpha(qmckl_context context) {
"qmckl_electron",
NULL);
}
if(!(ctx->electron.provided)) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_electron",
NULL);
}
if (!ctx->ao_basis.provided) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
@ -1562,7 +1562,7 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_alpha(qmckl_context context) {
if (ctx->det.det_inv_matrix_alpha == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->det.walk_num * ctx->det.det_num_alpha *
mem_info.size = ctx->det.walk_num * ctx->det.det_num_alpha *
ctx->electron.up_num * ctx->electron.up_num * sizeof(double);
double* det_inv_matrix_alpha = (double*) qmckl_malloc(context, mem_info);
@ -1578,7 +1578,7 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_alpha(qmckl_context context) {
if (ctx->det.det_adj_matrix_alpha == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->det.walk_num * ctx->det.det_num_alpha *
mem_info.size = ctx->det.walk_num * ctx->det.det_num_alpha *
ctx->electron.up_num * ctx->electron.up_num * sizeof(double);
double* det_adj_matrix_alpha = (double*) qmckl_malloc(context, mem_info);
@ -1606,7 +1606,7 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_alpha(qmckl_context context) {
ctx->det.det_value_alpha = det_value_alpha;
}
qmckl_exit_code rc;
qmckl_exit_code rc;
if (ctx->det.type == 'G') {
rc = qmckl_compute_det_inv_matrix_alpha(context,
ctx->det.det_num_alpha,
@ -1621,7 +1621,7 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_alpha(qmckl_context context) {
QMCKL_FAILURE,
"compute_det_inv_matrix_alpha",
"Not yet implemented");
}
}
if (rc != QMCKL_SUCCESS) {
return rc;
}
@ -1649,14 +1649,14 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) {
"qmckl_electron",
NULL);
}
if(!(ctx->electron.provided)) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_electron",
NULL);
}
if (!ctx->ao_basis.provided) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
@ -1685,7 +1685,7 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) {
if (ctx->det.det_inv_matrix_beta == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->det.walk_num * ctx->det.det_num_beta *
mem_info.size = ctx->det.walk_num * ctx->det.det_num_beta *
ctx->electron.down_num * ctx->electron.down_num * sizeof(double);
double* det_inv_matrix_beta = (double*) qmckl_malloc(context, mem_info);
@ -1701,7 +1701,7 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) {
if (ctx->det.det_adj_matrix_beta == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->det.walk_num * ctx->det.det_num_beta *
mem_info.size = ctx->det.walk_num * ctx->det.det_num_beta *
ctx->electron.down_num * ctx->electron.down_num * sizeof(double);
double* det_adj_matrix_beta = (double*) qmckl_malloc(context, mem_info);
@ -1729,7 +1729,7 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) {
ctx->det.det_value_beta = det_value_beta;
}
qmckl_exit_code rc;
qmckl_exit_code rc;
if (ctx->det.type == 'G') {
rc = qmckl_compute_det_inv_matrix_beta(context,
ctx->det.det_num_beta,
@ -1744,7 +1744,7 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) {
QMCKL_FAILURE,
"compute_det_inv_matrix_beta",
"Not yet implemented");
}
}
if (rc != QMCKL_SUCCESS) {
return rc;
}
@ -1757,7 +1757,7 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) {
return QMCKL_SUCCESS;
}
#+end_src
*** Compute alpha
:PROPERTIES:
:Name: qmckl_compute_det_inv_matrix_alpha
@ -1776,7 +1776,7 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) {
| ~det_value_alpha~ | ~double[det_num_alpha][walk_num]~ | out | value of determinant matrix |
| ~det_adj_matrix_alpha~ | ~double[det_num_alpha][walk_num][alpha_num][alpha_num]~ | out | adjoint of determinant matrix |
| ~det_inv_matrix_alpha~ | ~double[det_num_alpha][walk_num][alpha_num][alpha_num]~ | out | inverse of determinant matrix |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_det_inv_matrix_alpha_f(context, &
det_num_alpha, walk_num, alpha_num, det_vgl_alpha, det_value_alpha, det_adj_matrix_alpha, det_inv_matrix_alpha) &
@ -1834,7 +1834,7 @@ integer function qmckl_compute_det_inv_matrix_alpha_f(context, &
det_inv_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = &
(1.d0/det_l) * &
det_adj_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet)
det_adj_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet)
det_value_alpha(iwalk, idet) = det_l
end do
@ -1856,7 +1856,7 @@ end function qmckl_compute_det_inv_matrix_alpha_f
const double* det_vgl_alpha,
double* const det_value_alpha,
double* const det_adj_matrix_alpha,
double* const det_inv_matrix_alpha );
double* const det_inv_matrix_alpha );
#+end_src
#+CALL: generate_c_interface(table=qmckl_det_inv_matrix_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix_alpha"))
@ -1918,7 +1918,7 @@ end function qmckl_compute_det_inv_matrix_alpha_f
| ~det_value_beta~ | ~double[det_num_beta][walk_num]~ | out | value of determinant matrix |
| ~det_adj_matrix_beta~ | ~double[det_num_beta][walk_num][beta_num][beta_num]~ | out | adjoint of determinant matrix |
| ~det_inv_matrix_beta~ | ~double[det_num_beta][walk_num][beta_num][beta_num]~ | out | inverse of determinant matrix |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_det_inv_matrix_beta_f(context, &
det_num_beta, walk_num, beta_num, det_vgl_beta, det_value_beta, det_adj_matrix_beta, det_inv_matrix_beta) &
@ -1976,7 +1976,7 @@ integer function qmckl_compute_det_inv_matrix_beta_f(context, &
det_inv_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = &
(1.d0/det_l) * &
det_adj_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet)
det_adj_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet)
det_value_beta(iwalk, idet) = det_l
end do
@ -1999,7 +1999,7 @@ end function qmckl_compute_det_inv_matrix_beta_f
const double* det_vgl_beta,
double* const det_value_beta,
double* const det_adj_matrix_beta,
double* const det_inv_matrix_beta );
double* const det_inv_matrix_beta );
#+end_src
#+CALL: generate_c_interface(table=qmckl_det_inv_matrix_beta_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix_beta"))

20
org/qmckl_electron.org
View File

@ -479,7 +479,7 @@ qmckl_get_electron_coord (const qmckl_context context, const char transp, double
#+begin_src c :comments org :tangle (eval h_func)
qmckl_exit_code qmckl_set_electron_num (qmckl_context context, const int64_t up_num, const int64_t down_num);
qmckl_exit_code qmckl_set_electron_walk_num (qmckl_context context, const int64_t walk_num);
qmckl_exit_code qmckl_set_electron_coord (qmckl_context context, const char transp, const double* coord);
qmckl_exit_code qmckl_set_electron_coord (qmckl_context context, const char transp, const double* coord, const int64_t size_max);
qmckl_exit_code qmckl_set_electron_rescale_factor_ee (qmckl_context context, const double kappa_ee);
qmckl_exit_code qmckl_set_electron_rescale_factor_en (qmckl_context context, const double kappa_en);
@ -664,7 +664,11 @@ end interface
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code
qmckl_set_electron_coord(qmckl_context context, const char transp, const double* coord) {
qmckl_set_electron_coord(qmckl_context context,
const char transp,
const double* coord,
const int64_t size_max)
{
<<pre2>>
@ -705,6 +709,13 @@ qmckl_set_electron_coord(qmckl_context context, const char transp, const double*
"walk_num is not set");
}
if (size_max < walk_num*3*elec_num) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_4,
"qmckl_set_electron_coord",
"destination array is too small");
}
/* If num and walk_num are set, the arrays should be allocated */
assert (ctx->electron.coord_old != NULL);
assert (ctx->electron.coord_new != NULL);
@ -742,7 +753,7 @@ qmckl_set_electron_coord(qmckl_context context, const char transp, const double*
#+begin_src f90 :comments org :tangle (eval fh_func) :noweb yes
interface
integer(c_int32_t) function qmckl_set_electron_coord(context, transp, coord) bind(C)
integer(c_int32_t) function qmckl_set_electron_coord(context, transp, coord, size_max) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
@ -750,6 +761,7 @@ interface
integer (c_int64_t) , intent(in) , value :: context
character , intent(in) , value :: transp
double precision , intent(in) :: coord(*)
integer (c_int64_t) , intent(in) , value :: size_max
end function
end interface
#+end_src
@ -848,7 +860,7 @@ assert(w == walk_num);
assert(qmckl_electron_provided(context));
rc = qmckl_set_electron_coord (context, 'N', elec_coord);
rc = qmckl_set_electron_coord (context, 'N', elec_coord, walk_num*elec_num*3);
assert(rc == QMCKL_SUCCESS);
double elec_coord2[walk_num*3*elec_num];

42
org/qmckl_jastrow.org
View File

@ -103,26 +103,26 @@ int main() {
computed data:
| Variable | Type | In/Out | Description |
|------------+-----------------------------------------------------------------------+---------------------------------------------------------------------------------------------------------+-------------|
| ~dim_cord_vect~ | ~int64_t~ | Number of unique C coefficients | |
| ~dim_cord_vect_date~ | ~uint64_t~ | Number of unique C coefficients | |
| ~asymp_jasb~ | ~double[2]~ | Asymptotic component | |
| ~asymp_jasb_date~ | ~uint64_t~ | Asymptotic component | |
| ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | vector of non-zero coefficients | |
| ~cord_vect_full_date~ | ~uint64_t~ | Keep track of changes here | |
| ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | Transform l,k,p, and m into consecutive indices | |
| ~lkpm_combined_index_date~ | ~uint64_t~ | Transform l,k,p, and m into consecutive indices | |
| ~tmp_c~ | ~double[elec_num][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients | |
| ~dtmp_c~ | ~double[elec_num][4][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients | |
| ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord | |
| ~een_rescaled_e_date~ | ~uint64_t~ | Keep track of the date of creation | |
| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord | |
| ~een_rescaled_n_date~ | ~uint64_t~ | Keep track of the date of creation | |
| ~een_rescaled_e_deriv_e~ | ~double[walk_num][elec_num][4][elec_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons | |
| ~een_rescaled_e_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation | |
| ~een_rescaled_n_deriv_e~ | ~double[walk_num][elec_num][4][nucl_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons | |
| ~een_rescaled_n_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation | |
| Variable | Type | In/Out | Description |
|-------------------------------+-------------------------------------------------------------+---------------------------------------------------------------------------------------------------------+-------------|
| ~dim_cord_vect~ | ~int64_t~ | Number of unique C coefficients | |
| ~dim_cord_vect_date~ | ~uint64_t~ | Number of unique C coefficients | |
| ~asymp_jasb~ | ~double[2]~ | Asymptotic component | |
| ~asymp_jasb_date~ | ~uint64_t~ | Asymptotic component | |
| ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | vector of non-zero coefficients | |
| ~cord_vect_full_date~ | ~uint64_t~ | Keep track of changes here | |
| ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | Transform l,k,p, and m into consecutive indices | |
| ~lkpm_combined_index_date~ | ~uint64_t~ | Transform l,k,p, and m into consecutive indices | |
| ~tmp_c~ | ~double[elec_num][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients | |
| ~dtmp_c~ | ~double[elec_num][4][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients | |
| ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord | |
| ~een_rescaled_e_date~ | ~uint64_t~ | Keep track of the date of creation | |
| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord | |
| ~een_rescaled_n_date~ | ~uint64_t~ | Keep track of the date of creation | |
| ~een_rescaled_e_deriv_e~ | ~double[walk_num][elec_num][4][elec_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons | |
| ~een_rescaled_e_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation | |
| ~een_rescaled_n_deriv_e~ | ~double[walk_num][elec_num][4][nucl_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons | |
| ~een_rescaled_n_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation | |
For H2O we have the following data:
@ -1088,7 +1088,7 @@ assert(w == walk_num);
assert(qmckl_electron_provided(context));
rc = qmckl_set_electron_coord (context, 'N', elec_coord);
rc = qmckl_set_electron_coord (context, 'N', elec_coord, walk_num*3*elec_num);
assert(rc == QMCKL_SUCCESS);
double elec_coord2[walk_num*3*elec_num];

92
org/qmckl_local_energy.org
View File

@ -13,7 +13,7 @@ E_L = KE + PE
Where the kinetic energy is given as:
\[
KE = -\frac{1}{2}\frac{\bigtriangleup \Psi}{\Psi}
KE = -\frac{1}{2}\frac{\bigtriangleup \Psi}{\Psi}
\]
The laplacian of the wavefunction in the single-determinant
@ -59,7 +59,7 @@ F(x) = 2\frac{\nabla \Psi(r)}{\Psi(r)}
y = x + D F(x) \delta t + \chi
\]
Where \[\chi\] is a random number with gaussian distribution centered at 0
Where \[\chi\] is a random number with gaussian distribution centered at 0
and width of \[2D\delta t\]. Here \[D\] is the drift parameter.
3. Acceptance probability - \[min\left[1, q(y,x)\right]\]
@ -102,7 +102,7 @@ int main() {
qmckl_exit_code rc;
#+end_src
#+begin_src c :tangle (eval c)
#ifdef HAVE_CONFIG_H
#include "config.h"
@ -138,7 +138,7 @@ int main() {
| |
Computed data:
|--------------+---------------------------+----------------------------|
| ~e_kin~ | ~[walk_num]~ | total kinetic energy |
| ~e_pot~ | ~[walk_num]~ | total potential energy |
@ -147,9 +147,9 @@ int main() {
| ~y_move~ | ~[3][walk_num]~ | The diffusion move |
| ~accep_prob~ | ~[walk_num]~ | The acceptance probability |
|--------------+---------------------------+----------------------------|
** Data structure
#+begin_src c :comments org :tangle (eval h_private_type)
typedef struct qmckl_local_energy_struct {
double * e_kin;
@ -188,7 +188,7 @@ typedef struct qmckl_local_energy_struct {
Where the kinetic energy is given as:
\[
KE = -\frac{1}{2}\frac{\bigtriangleup \Psi}{\Psi}
KE = -\frac{1}{2}\frac{\bigtriangleup \Psi}{\Psi}
\]
The laplacian of the wavefunction in the single-determinant
@ -199,14 +199,14 @@ case is given as follows:
\]
*** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code qmckl_get_kinetic_energy(qmckl_context context, double* const kinetic_energy);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_get_kinetic_energy(qmckl_context context, double * const kinetic_energy) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
@ -245,7 +245,7 @@ qmckl_exit_code qmckl_provide_kinetic_energy(qmckl_context context);
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_provide_kinetic_energy(qmckl_context context) {
qmckl_exit_code rc;
qmckl_exit_code rc;
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
@ -259,14 +259,14 @@ qmckl_exit_code qmckl_provide_kinetic_energy(qmckl_context context) {
"qmckl_electron",
NULL);
}
if(!(ctx->electron.provided)) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_electron",
NULL);
}
if (!ctx->ao_basis.provided) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
@ -344,7 +344,7 @@ qmckl_exit_code qmckl_provide_kinetic_energy(qmckl_context context) {
QMCKL_FAILURE,
"compute_kinetic_energy",
"Not yet implemented");
}
}
if (rc != QMCKL_SUCCESS) {
return rc;
}
@ -380,7 +380,7 @@ qmckl_exit_code qmckl_provide_kinetic_energy(qmckl_context context) {
| ~double~ | ~det_inv_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]~ | in | Value, gradients and Laplacian of the Det |
| ~double~ | ~det_inv_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | in | Value, gradients and Laplacian of the Det |
| ~double~ | ~e_kin[walk_num]~ | out | Kinetic energy |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_kinetic_energy_f(context, walk_num, &
det_num_alpha, det_num_beta, alpha_num, beta_num, elec_num, mo_index_alpha, mo_index_beta, &
@ -493,7 +493,7 @@ end function qmckl_compute_kinetic_energy_f
const double* det_value_beta,
const double* det_inv_matrix_alpha,
const double* det_inv_matrix_beta,
double* const e_kin );
double* const e_kin );
#+end_src
#+CALL: generate_c_interface(table=qmckl_compute_kinetic_energy_args,rettyp=get_value("CRetType"),fname="qmckl_compute_kinetic_energy"))
@ -560,7 +560,7 @@ end function qmckl_compute_kinetic_energy_f
end function qmckl_compute_kinetic_energy
#+end_src
*** Test
#+begin_src c :tangle (eval c_test) :exports none
@ -576,7 +576,7 @@ const int64_t nucl_num = chbrclf_nucl_num;
const double* nucl_charge = chbrclf_charge;
const double* nucl_coord = &(chbrclf_nucl_coord[0][0]);
rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
assert (rc == QMCKL_SUCCESS);
rc = qmckl_set_electron_walk_num (context, walk_num);
@ -584,7 +584,7 @@ assert (rc == QMCKL_SUCCESS);
assert(qmckl_electron_provided(context));
rc = qmckl_set_electron_coord (context, 'N', elec_coord);
rc = qmckl_set_electron_coord (context, 'N', elec_coord, walk_num*elec_num*3);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_nucleus_num (context, nucl_num);
@ -756,7 +756,7 @@ rc = qmckl_get_kinetic_energy(context, &(kinetic_energy[0]));
assert (rc == QMCKL_SUCCESS);
#+end_src
** Potential energy
:PROPERTIES:
:Name: qmckl_compute_potential_energy
@ -786,14 +786,14 @@ contributions.
\]
*** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code qmckl_get_potential_energy(qmckl_context context, double* const potential_energy);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_get_potential_energy(qmckl_context context, double * const potential_energy) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
@ -839,21 +839,21 @@ qmckl_exit_code qmckl_provide_potential_energy(qmckl_context context) {
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
qmckl_exit_code rc;
qmckl_exit_code rc;
if(!(ctx->nucleus.provided)) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_electron",
NULL);
}
if(!(ctx->electron.provided)) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_electron",
NULL);
}
if (!ctx->ao_basis.provided) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
@ -932,7 +932,7 @@ qmckl_exit_code qmckl_provide_potential_energy(qmckl_context context) {
QMCKL_FAILURE,
"compute_potential_energy",
"Not yet implemented");
}
}
if (rc != QMCKL_SUCCESS) {
return rc;
}
@ -960,7 +960,7 @@ qmckl_exit_code qmckl_provide_potential_energy(qmckl_context context) {
| ~double~ | ~en_pot[walk_num]~ | in | en potential |
| ~double~ | ~repulsion~ | in | en potential |
| ~double~ | ~e_pot[walk_num]~ | out | Potential energy |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_potential_energy_f(context, walk_num, &
elec_num, nucl_num, ee_pot, en_pot, repulsion, e_pot) &
@ -1014,7 +1014,7 @@ end function qmckl_compute_potential_energy_f
const double* ee_pot,
const double* en_pot,
const double repulsion,
double* const e_pot );
double* const e_pot );
#+end_src
#+CALL: generate_c_interface(table=qmckl_compute_potential_energy_args,rettyp=get_value("CRetType"),fname="qmckl_compute_potential_energy"))
@ -1043,7 +1043,7 @@ end function qmckl_compute_potential_energy_f
end function qmckl_compute_potential_energy
#+end_src
*** Test
#+begin_src c :tangle (eval c_test) :exports none
// Calculate the Potential energy
@ -1070,14 +1070,14 @@ E_L = KE + PE
*** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code qmckl_get_local_energy(qmckl_context context, double* const local_energy);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_get_local_energy(qmckl_context context, double * const local_energy) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
@ -1129,14 +1129,14 @@ qmckl_exit_code qmckl_provide_local_energy(qmckl_context context) {
"qmckl_electron",
NULL);
}
if(!(ctx->electron.provided)) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_electron",
NULL);
}
if (!ctx->ao_basis.provided) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
@ -1205,7 +1205,7 @@ qmckl_exit_code qmckl_provide_local_energy(qmckl_context context) {
QMCKL_FAILURE,
"compute_local_energy",
"Not yet implemented");
}
}
if (rc != QMCKL_SUCCESS) {
return rc;
}
@ -1230,7 +1230,7 @@ qmckl_exit_code qmckl_provide_local_energy(qmckl_context context) {
| ~double~ | ~e_kin[walk_num]~ | in | e kinetic |
| ~double~ | ~e_pot[walk_num]~ | in | e potential |
| ~double~ | ~e_local[walk_num]~ | out | local energy |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_local_energy_f(context, walk_num, &
e_kin, e_pot, e_local) &
@ -1273,7 +1273,7 @@ end function qmckl_compute_local_energy_f
const int64_t walk_num,
const double* e_kin,
const double* e_pot,
double* const e_local );
double* const e_local );
#+end_src
#+CALL: generate_c_interface(table=qmckl_compute_local_energy_args,rettyp=get_value("CRetType"),fname="qmckl_compute_local_energy"))
@ -1299,7 +1299,7 @@ end function qmckl_compute_local_energy_f
end function qmckl_compute_local_energy
#+end_src
*** Test
#+begin_src c :tangle (eval c_test) :exports none
// Calculate the Local energy
@ -1318,7 +1318,7 @@ assert (rc == QMCKL_SUCCESS);
:FRetType: qmckl_exit_code
:END:
The drift vector is calculated as the ration of the gradient
The drift vector is calculated as the ration of the gradient
with the determinant of the wavefunction.
\[
@ -1326,14 +1326,14 @@ with the determinant of the wavefunction.
\]
*** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code qmckl_get_drift_vector(qmckl_context context, double* const drift_vector);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_get_drift_vector(qmckl_context context, double * const drift_vector) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
@ -1385,14 +1385,14 @@ qmckl_exit_code qmckl_provide_drift_vector(qmckl_context context) {
"qmckl_electron",
NULL);
}
if(!(ctx->electron.provided)) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_electron",
NULL);
}
if (!ctx->ao_basis.provided) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
@ -1433,7 +1433,7 @@ qmckl_exit_code qmckl_provide_drift_vector(qmckl_context context) {
ctx->local_energy.r_drift = r_drift;
}
qmckl_exit_code rc;
qmckl_exit_code rc;
if (ctx->det.type == 'G') {
rc = qmckl_compute_drift_vector(context,
ctx->det.walk_num,
@ -1454,7 +1454,7 @@ qmckl_exit_code qmckl_provide_drift_vector(qmckl_context context) {
QMCKL_FAILURE,
"compute_drift_vector",
"Not yet implemented");
}
}
if (rc != QMCKL_SUCCESS) {
return rc;
}
@ -1488,7 +1488,7 @@ qmckl_exit_code qmckl_provide_drift_vector(qmckl_context context) {
| ~double~ | ~det_inv_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]~ | in | Value, gradients and Laplacian of the Det |
| ~double~ | ~det_inv_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | in | Value, gradients and Laplacian of the Det |
| ~double~ | ~r_drift[walk_num][elec_num][3]~ | out | Kinetic energy |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_drift_vector_f(context, walk_num, &
det_num_alpha, det_num_beta, alpha_num, beta_num, elec_num, mo_index_alpha, mo_index_beta, &
@ -1593,7 +1593,7 @@ end function qmckl_compute_drift_vector_f
const double* mo_vgl,
const double* det_inv_matrix_alpha,
const double* det_inv_matrix_beta,
double* const r_drift );
double* const r_drift );
#+end_src
#+CALL: generate_c_interface(table=qmckl_compute_drift_vector_args,rettyp=get_value("CRetType"),fname="qmckl_compute_drift_vector"))
@ -1654,7 +1654,7 @@ end function qmckl_compute_drift_vector_f
end function qmckl_compute_drift_vector
#+end_src
*** Test
#+begin_src c :tangle (eval c_test) :exports none
// Calculate the Drift vector

40
org/qmckl_mo.org
View File

@ -2,7 +2,7 @@
#+SETUPFILE: ../tools/theme.setup
#+INCLUDE: ../tools/lib.org
The molecular orbitals (MOs) are defined in the basis of AOs along with a AO to MO
The molecular orbitals (MOs) are defined in the basis of AOs along with a AO to MO
coefficient matrix \[C\]. Using these coefficients (e.g. from Hartree Fock SCF method)
the MOs are defined as follows:
@ -89,7 +89,7 @@ int main() {
| ~coefficient~ | ~[mo_num][ao_num]~ | Orbital coefficients |
Computed data:
|---------------+-------------------------+----------------------------------------------------------------------------------------|
|---------------+-------------------------+----------------------------------------------------------------------------------------|
| ~mo_vgl~ | ~[5][elec_num][mo_num]~ | Value, gradients, Laplacian of the MOs at electron positions |
@ -100,7 +100,7 @@ int main() {
#+begin_src c :comments org :tangle (eval h_private_type)
typedef struct qmckl_mo_basis_struct {
int64_t mo_num;
int64_t mo_num;
double * coefficient;
double * mo_vgl;
@ -118,10 +118,10 @@ typedef struct qmckl_mo_basis_struct {
Some values are initialized by default, and are not concerned by
this mechanism.
#+begin_src c :comments org :tangle (eval h_private_func)
#+begin_src c :comments org :tangle (eval h_private_func)
qmckl_exit_code qmckl_init_mo_basis(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c)
qmckl_exit_code qmckl_init_mo_basis(qmckl_context context) {
@ -137,7 +137,7 @@ qmckl_exit_code qmckl_init_mo_basis(qmckl_context context) {
return QMCKL_SUCCESS;
}
#+end_src
** Access functions
#+begin_src c :comments org :tangle (eval h_func) :exports none
@ -372,7 +372,7 @@ qmckl_exit_code qmckl_get_mo_basis_vgl(qmckl_context context, double* const mo_v
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_get_mo_basis_vgl(qmckl_context context, double* const mo_vgl) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
@ -419,7 +419,7 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context);
qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
{
qmckl_exit_code rc;
qmckl_exit_code rc;
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
@ -448,7 +448,7 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
"qmckl_electron",
NULL);
}
if (!ctx->mo_basis.provided) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
@ -492,7 +492,7 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
return QMCKL_SUCCESS;
}
#+end_src
*** Compute
:PROPERTIES:
:Name: qmckl_compute_mo_basis_vgl
@ -509,7 +509,7 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
| ~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 |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_mo_basis_vgl_f(context, &
ao_num, mo_num, elec_num, &
@ -547,7 +547,7 @@ integer function qmckl_compute_mo_basis_vgl_f(context, &
info = QMCKL_SUCCESS
info_qmckl_dgemm_value = QMCKL_SUCCESS
! Don't compute exponentials when the result will be almost zero.
! TODO : Use numerical precision here
cutoff = -dlog(1.d-15)
@ -571,7 +571,7 @@ integer function qmckl_compute_mo_basis_vgl_f(context, &
!end do
ao_vgl_big = reshape(ao_vgl(:, :, :),(/ao_num, elec_num*5_8/))
LDB = size(ao_vgl_big,1)
LDB = size(ao_vgl_big,1)
LDC = size(mo_vgl_big,1)
info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
@ -598,7 +598,7 @@ end function qmckl_compute_mo_basis_vgl_f
const int64_t elec_num,
const double* coef_normalized,
const double* ao_vgl,
double* const mo_vgl );
double* const mo_vgl );
#+end_src
@ -634,7 +634,7 @@ end function qmckl_compute_mo_basis_vgl_f
import numpy as np
def f(a,x,y):
return np.sum( [c * np.exp( -b*(np.linalg.norm(x-y))**2) for b,c in a] )
return np.sum( [c * np.exp( -b*(np.linalg.norm(x-y))**2) for b,c in a] )
def df(a,x,y,n):
h0 = 1.e-6
@ -706,7 +706,7 @@ const int64_t nucl_num = chbrclf_nucl_num;
const double* nucl_charge = chbrclf_charge;
const double* nucl_coord = &(chbrclf_nucl_coord[0][0]);
rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
assert (rc == QMCKL_SUCCESS);
rc = qmckl_set_electron_walk_num (context, walk_num);
@ -714,7 +714,7 @@ assert (rc == QMCKL_SUCCESS);
assert(qmckl_electron_provided(context));
rc = qmckl_set_electron_coord (context, 'N', elec_coord);
rc = qmckl_set_electron_coord (context, 'N', elec_coord, walk_num*elec_num*3);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_nucleus_num (context, nucl_num);
@ -848,7 +848,7 @@ assert (rc == QMCKL_SUCCESS);
// elec_coord[0] = point_x[i];
// elec_coord[1] = point_y[j];
// elec_coord[2] = point_z[k];
// rc = qmckl_set_electron_coord (context, 'N', elec_coord);
// rc = qmckl_set_electron_coord (context, 'N', elec_coord);
// assert(rc == QMCKL_SUCCESS);
//
// // Calculate value of MO (1st electron)
@ -876,8 +876,8 @@ printf(" mo_vgl mo_vgl[1][26][223] %25.15e\n", mo_vgl[1][2][3]);
printf(" mo_vgl mo_vgl[0][26][224] %25.15e\n", mo_vgl[0][2][3]);
printf(" mo_vgl mo_vgl[1][26][224] %25.15e\n", mo_vgl[1][2][3]);
printf("\n");
}
}
#+end_src
* End of files :noexport: