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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)); 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); assert(rc == QMCKL_SUCCESS);
@ -3726,7 +3726,7 @@ print ( "[1][4][26] : %25.15e"% lf(a,x,y))
assert(qmckl_electron_provided(context)); 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); assert(rc == QMCKL_SUCCESS);
@ -4752,7 +4752,7 @@ assert (rc == QMCKL_SUCCESS);
assert(qmckl_electron_provided(context)); 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); 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 | | ~mo_index_beta~ | ~mo_index[det_num_beta][walk_num][beta_num]~ | Index of MOs for each walker |
Computed data: Computed data:
|-----------------------------+------------------------------------------------------+-------------------------------------------------------------------------------------------| |-----------------------------+------------------------------------------------------+-------------------------------------------------------------------------------------------|
| ~up_num~ | ~int64_t~ | Number of number of α electrons | | ~up_num~ | ~int64_t~ | Number of number of α electrons |
| ~donwn_num~ | ~int64_t~ | Number of number of β 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~ | ~[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. | | ~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 ** Data structure
#+begin_src c :comments org :tangle (eval h_private_type) #+begin_src c :comments org :tangle (eval h_private_type)
typedef struct qmckl_determinant_struct { typedef struct qmckl_determinant_struct {
char type; char type;
int64_t walk_num; int64_t walk_num;
int64_t det_num_alpha; int64_t det_num_alpha;
int64_t det_num_beta ; int64_t det_num_beta ;
int64_t up_num; int64_t up_num;
int64_t down_num; int64_t down_num;
int64_t* mo_index_alpha; int64_t* mo_index_alpha;
int64_t* mo_index_beta; 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 Some values are initialized by default, and are not concerned by
this mechanism. 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); qmckl_exit_code qmckl_init_determinant(qmckl_context context);
#+end_src #+end_src
#+begin_src c :comments org :tangle (eval c) #+begin_src c :comments org :tangle (eval c)
qmckl_exit_code qmckl_init_determinant(qmckl_context context) { 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; return QMCKL_SUCCESS;
} }
#+end_src #+end_src
** Access functions ** Access functions
#+begin_src c :comments org :tangle (eval h_private_func) :exports none #+begin_src c :comments org :tangle (eval h_private_func) :exports none
char qmckl_get_determinant_type (const qmckl_context context); char qmckl_get_determinant_type (const qmckl_context context);
int64_t qmckl_get_determinant_walk_num (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_alpha (const qmckl_context context);
int64_t* qmckl_get_determinant_mo_index_beta (const qmckl_context context); int64_t* qmckl_get_determinant_mo_index_beta (const qmckl_context context);
#+end_src #+end_src
When all the data for the slater determinants have been provided, the following When all the data for the slater determinants have been provided, the following
function returns ~true~. function returns ~true~.
@ -342,7 +342,7 @@ int64_t* qmckl_get_determinant_mo_index_beta (const qmckl_context context) {
} }
#+end_src #+end_src
** Initialization functions ** Initialization functions
To set the basis set, all the following functions need to be 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; 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); ctx->electron.up_num * sizeof(int64_t);
int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info); int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info);
if (new_array == NULL) { 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; 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); ctx->electron.down_num * sizeof(int64_t);
int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info); int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info);
if (new_array == NULL) { if (new_array == NULL) {
@ -572,7 +572,7 @@ qmckl_exit_code qmckl_finalize_determinant(qmckl_context context) {
:END: :END:
*** Get *** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes #+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_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); 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 #+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) { qmckl_exit_code qmckl_get_det_vgl_alpha(qmckl_context context, double * const det_vgl_alpha) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return 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; qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL); 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); ctx->electron.up_num * ctx->electron.up_num * sizeof(double);
memcpy(det_vgl_alpha, ctx->det.det_vgl_alpha, sze); 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) { qmckl_exit_code qmckl_get_det_vgl_beta(qmckl_context context, double * const det_vgl_beta) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return 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; qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL); 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); ctx->electron.down_num * ctx->electron.down_num * sizeof(double);
memcpy(det_vgl_beta, ctx->det.det_vgl_beta, sze); 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 #+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 qmckl_provide_det_vgl_alpha(qmckl_context context) {
qmckl_exit_code rc; qmckl_exit_code rc;
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT; return QMCKL_NULL_CONTEXT;
} }
@ -658,14 +658,14 @@ qmckl_exit_code qmckl_provide_det_vgl_alpha(qmckl_context context) {
"qmckl_electron", "qmckl_electron",
NULL); NULL);
} }
if(!(ctx->electron.provided)) { if(!(ctx->electron.provided)) {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_NOT_PROVIDED, QMCKL_NOT_PROVIDED,
"qmckl_electron", "qmckl_electron",
NULL); NULL);
} }
if (!ctx->ao_basis.provided) { if (!ctx->ao_basis.provided) {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_NOT_PROVIDED, QMCKL_NOT_PROVIDED,
@ -731,7 +731,7 @@ qmckl_exit_code qmckl_provide_det_vgl_alpha(qmckl_context context) {
QMCKL_FAILURE, QMCKL_FAILURE,
"compute_det_vgl_alpha", "compute_det_vgl_alpha",
"Not yet implemented"); "Not yet implemented");
} }
if (rc != QMCKL_SUCCESS) { if (rc != QMCKL_SUCCESS) {
return rc; return rc;
} }
@ -757,14 +757,14 @@ qmckl_exit_code qmckl_provide_det_vgl_beta(qmckl_context context) {
"qmckl_electron", "qmckl_electron",
NULL); NULL);
} }
if(!(ctx->electron.provided)) { if(!(ctx->electron.provided)) {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_NOT_PROVIDED, QMCKL_NOT_PROVIDED,
"qmckl_electron", "qmckl_electron",
NULL); NULL);
} }
if (!ctx->ao_basis.provided) { if (!ctx->ao_basis.provided) {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_NOT_PROVIDED, 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; ctx->det.det_vgl_beta = det_vgl_beta;
} }
qmckl_exit_code rc; qmckl_exit_code rc;
if (ctx->det.type == 'G') { if (ctx->det.type == 'G') {
rc = qmckl_compute_det_vgl_beta(context, rc = qmckl_compute_det_vgl_beta(context,
ctx->det.det_num_beta, ctx->det.det_num_beta,
@ -823,7 +823,7 @@ qmckl_exit_code qmckl_provide_det_vgl_beta(qmckl_context context) {
QMCKL_FAILURE, QMCKL_FAILURE,
"compute_det_vgl_beta", "compute_det_vgl_beta",
"Not yet implemented"); "Not yet implemented");
} }
if (rc != QMCKL_SUCCESS) { if (rc != QMCKL_SUCCESS) {
return rc; 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_num~ | ~int64_t~ | in | Number of MOs |
| ~mo_vgl~ | ~double[5][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the 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 | | ~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 #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_det_vgl_alpha_f(context, & integer function qmckl_compute_det_vgl_alpha_f(context, &
det_num_alpha, walk_num, alpha_num, beta_num, elec_num, & 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 #+end_src
#+CALL: generate_c_header(table=qmckl_compute_det_vgl_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_alpha")) #+CALL: generate_c_header(table=qmckl_compute_det_vgl_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_alpha"))
#+RESULTS: #+RESULTS:
#+begin_src c :tangle (eval h_func) :comments org #+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_compute_det_vgl_alpha ( 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_index_alpha,
const int64_t mo_num, const int64_t mo_num,
const double* mo_vgl, const double* mo_vgl,
double* const det_vgl_alpha ); double* const det_vgl_alpha );
#+end_src #+end_src
#+CALL: generate_c_interface(table=qmckl_compute_det_vgl_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_alpha")) #+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 function qmckl_compute_det_vgl_alpha
#+end_src #+end_src
*** Compute beta *** Compute beta
:PROPERTIES: :PROPERTIES:
:Name: qmckl_compute_det_vgl_beta :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_num~ | ~int64_t~ | in | Number of MOs |
| ~mo_vgl~ | ~double[5][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the 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 | | ~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 #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_det_vgl_beta_f(context, & integer function qmckl_compute_det_vgl_beta_f(context, &
det_num_beta, walk_num, alpha_num, beta_num, elec_num, & 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_index_beta,
const int64_t mo_num, const int64_t mo_num,
const double* mo_vgl, const double* mo_vgl,
double* const det_vgl_beta ); double* const det_vgl_beta );
#+end_src #+end_src
#+CALL: generate_c_interface(table=qmckl_compute_det_vgl_beta_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_beta")) #+CALL: generate_c_interface(table=qmckl_compute_det_vgl_beta_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_beta"))
#+RESULTS: #+RESULTS:
@ -1129,7 +1129,7 @@ end function qmckl_compute_det_vgl_beta_f
end function qmckl_compute_det_vgl_beta end function qmckl_compute_det_vgl_beta
#+end_src #+end_src
*** Test *** Test
#+begin_src c :tangle (eval c_test) :exports none #+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_charge = chbrclf_charge;
const double* nucl_coord = &(chbrclf_nucl_coord[0][0]); 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); assert (rc == QMCKL_SUCCESS);
rc = qmckl_set_electron_walk_num (context, walk_num); rc = qmckl_set_electron_walk_num (context, walk_num);
@ -1154,7 +1154,7 @@ assert (rc == QMCKL_SUCCESS);
assert(qmckl_electron_provided(context)); 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); assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_nucleus_num (context, nucl_num); 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); assert (rc == QMCKL_SUCCESS);
#+end_src #+end_src
** Inverse of Determinant matrix ** Inverse of Determinant matrix
:PROPERTIES: :PROPERTIES:
:Name: qmckl_compute_det_inv_matrix :Name: qmckl_compute_det_inv_matrix
@ -1316,7 +1316,7 @@ assert (rc == QMCKL_SUCCESS);
:END: :END:
*** Get *** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes #+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_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); 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 #+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) { 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) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return 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) { 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) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return 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) { 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) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return 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) { 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) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return 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) { qmckl_exit_code qmckl_get_det_alpha(qmckl_context context, double * const det_value_alpha) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return 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) { qmckl_exit_code qmckl_get_det_beta(qmckl_context context, double * const det_value_beta) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return 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 #+end_src
*** Provide *** Provide
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none #+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", "qmckl_electron",
NULL); NULL);
} }
if(!(ctx->electron.provided)) { if(!(ctx->electron.provided)) {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_NOT_PROVIDED, QMCKL_NOT_PROVIDED,
"qmckl_electron", "qmckl_electron",
NULL); NULL);
} }
if (!ctx->ao_basis.provided) { if (!ctx->ao_basis.provided) {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_NOT_PROVIDED, 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) { if (ctx->det.det_inv_matrix_alpha == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; 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); ctx->electron.up_num * ctx->electron.up_num * sizeof(double);
double* det_inv_matrix_alpha = (double*) qmckl_malloc(context, mem_info); 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) { if (ctx->det.det_adj_matrix_alpha == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; 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); ctx->electron.up_num * ctx->electron.up_num * sizeof(double);
double* det_adj_matrix_alpha = (double*) qmckl_malloc(context, mem_info); 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; ctx->det.det_value_alpha = det_value_alpha;
} }
qmckl_exit_code rc; qmckl_exit_code rc;
if (ctx->det.type == 'G') { if (ctx->det.type == 'G') {
rc = qmckl_compute_det_inv_matrix_alpha(context, rc = qmckl_compute_det_inv_matrix_alpha(context,
ctx->det.det_num_alpha, ctx->det.det_num_alpha,
@ -1621,7 +1621,7 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_alpha(qmckl_context context) {
QMCKL_FAILURE, QMCKL_FAILURE,
"compute_det_inv_matrix_alpha", "compute_det_inv_matrix_alpha",
"Not yet implemented"); "Not yet implemented");
} }
if (rc != QMCKL_SUCCESS) { if (rc != QMCKL_SUCCESS) {
return rc; return rc;
} }
@ -1649,14 +1649,14 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) {
"qmckl_electron", "qmckl_electron",
NULL); NULL);
} }
if(!(ctx->electron.provided)) { if(!(ctx->electron.provided)) {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_NOT_PROVIDED, QMCKL_NOT_PROVIDED,
"qmckl_electron", "qmckl_electron",
NULL); NULL);
} }
if (!ctx->ao_basis.provided) { if (!ctx->ao_basis.provided) {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_NOT_PROVIDED, 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) { if (ctx->det.det_inv_matrix_beta == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; 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); ctx->electron.down_num * ctx->electron.down_num * sizeof(double);
double* det_inv_matrix_beta = (double*) qmckl_malloc(context, mem_info); 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) { if (ctx->det.det_adj_matrix_beta == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; 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); ctx->electron.down_num * ctx->electron.down_num * sizeof(double);
double* det_adj_matrix_beta = (double*) qmckl_malloc(context, mem_info); 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; ctx->det.det_value_beta = det_value_beta;
} }
qmckl_exit_code rc; qmckl_exit_code rc;
if (ctx->det.type == 'G') { if (ctx->det.type == 'G') {
rc = qmckl_compute_det_inv_matrix_beta(context, rc = qmckl_compute_det_inv_matrix_beta(context,
ctx->det.det_num_beta, ctx->det.det_num_beta,
@ -1744,7 +1744,7 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) {
QMCKL_FAILURE, QMCKL_FAILURE,
"compute_det_inv_matrix_beta", "compute_det_inv_matrix_beta",
"Not yet implemented"); "Not yet implemented");
} }
if (rc != QMCKL_SUCCESS) { if (rc != QMCKL_SUCCESS) {
return rc; return rc;
} }
@ -1757,7 +1757,7 @@ qmckl_exit_code qmckl_provide_det_inv_matrix_beta(qmckl_context context) {
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
} }
#+end_src #+end_src
*** Compute alpha *** Compute alpha
:PROPERTIES: :PROPERTIES:
:Name: qmckl_compute_det_inv_matrix_alpha :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_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_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 | | ~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 #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_det_inv_matrix_alpha_f(context, & 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) & 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) = & det_inv_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = &
(1.d0/det_l) * & (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 det_value_alpha(iwalk, idet) = det_l
end do end do
@ -1856,7 +1856,7 @@ end function qmckl_compute_det_inv_matrix_alpha_f
const double* det_vgl_alpha, const double* det_vgl_alpha,
double* const det_value_alpha, double* const det_value_alpha,
double* const det_adj_matrix_alpha, double* const det_adj_matrix_alpha,
double* const det_inv_matrix_alpha ); double* const det_inv_matrix_alpha );
#+end_src #+end_src
#+CALL: generate_c_interface(table=qmckl_det_inv_matrix_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix_alpha")) #+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_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_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 | | ~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 #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_det_inv_matrix_beta_f(context, & 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) & 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) = & det_inv_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = &
(1.d0/det_l) * & (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 det_value_beta(iwalk, idet) = det_l
end do end do
@ -1999,7 +1999,7 @@ end function qmckl_compute_det_inv_matrix_beta_f
const double* det_vgl_beta, const double* det_vgl_beta,
double* const det_value_beta, double* const det_value_beta,
double* const det_adj_matrix_beta, double* const det_adj_matrix_beta,
double* const det_inv_matrix_beta ); double* const det_inv_matrix_beta );
#+end_src #+end_src
#+CALL: generate_c_interface(table=qmckl_det_inv_matrix_beta_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix_beta")) #+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) #+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_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_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_ee (qmckl_context context, const double kappa_ee);
qmckl_exit_code qmckl_set_electron_rescale_factor_en (qmckl_context context, const double kappa_en); 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 #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code 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>> <<pre2>>
@ -705,6 +709,13 @@ qmckl_set_electron_coord(qmckl_context context, const char transp, const double*
"walk_num is not set"); "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 */ /* If num and walk_num are set, the arrays should be allocated */
assert (ctx->electron.coord_old != NULL); assert (ctx->electron.coord_old != NULL);
assert (ctx->electron.coord_new != 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 #+begin_src f90 :comments org :tangle (eval fh_func) :noweb yes
interface 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 use, intrinsic :: iso_c_binding
import import
implicit none implicit none
@ -750,6 +761,7 @@ interface
integer (c_int64_t) , intent(in) , value :: context integer (c_int64_t) , intent(in) , value :: context
character , intent(in) , value :: transp character , intent(in) , value :: transp
double precision , intent(in) :: coord(*) double precision , intent(in) :: coord(*)
integer (c_int64_t) , intent(in) , value :: size_max
end function end function
end interface end interface
#+end_src #+end_src
@ -848,7 +860,7 @@ assert(w == walk_num);
assert(qmckl_electron_provided(context)); 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); assert(rc == QMCKL_SUCCESS);
double elec_coord2[walk_num*3*elec_num]; double elec_coord2[walk_num*3*elec_num];

42
org/qmckl_jastrow.org
View File

@ -103,26 +103,26 @@ int main() {
computed data: computed data:
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|------------+-----------------------------------------------------------------------+---------------------------------------------------------------------------------------------------------+-------------| |-------------------------------+-------------------------------------------------------------+---------------------------------------------------------------------------------------------------------+-------------|
| ~dim_cord_vect~ | ~int64_t~ | Number of unique C coefficients | | | ~dim_cord_vect~ | ~int64_t~ | Number of unique C coefficients | |
| ~dim_cord_vect_date~ | ~uint64_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~ | ~double[2]~ | Asymptotic component | |
| ~asymp_jasb_date~ | ~uint64_t~ | 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~ | ~double[dim_cord_vect][nucl_num]~ | vector of non-zero coefficients | |
| ~cord_vect_full_date~ | ~uint64_t~ | Keep track of changes here | | | ~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~ | ~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 | | | ~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 | | | ~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 | | | ~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~ | ~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_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~ | ~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_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~ | ~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_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~ | ~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 | | | ~een_rescaled_n_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation | |
For H2O we have the following data: For H2O we have the following data:
@ -1088,7 +1088,7 @@ assert(w == walk_num);
assert(qmckl_electron_provided(context)); 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); assert(rc == QMCKL_SUCCESS);
double elec_coord2[walk_num*3*elec_num]; 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: 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 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 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. and width of \[2D\delta t\]. Here \[D\] is the drift parameter.
3. Acceptance probability - \[min\left[1, q(y,x)\right]\] 3. Acceptance probability - \[min\left[1, q(y,x)\right]\]
@ -102,7 +102,7 @@ int main() {
qmckl_exit_code rc; qmckl_exit_code rc;
#+end_src #+end_src
#+begin_src c :tangle (eval c) #+begin_src c :tangle (eval c)
#ifdef HAVE_CONFIG_H #ifdef HAVE_CONFIG_H
#include "config.h" #include "config.h"
@ -138,7 +138,7 @@ int main() {
| | | |
Computed data: Computed data:
|--------------+---------------------------+----------------------------| |--------------+---------------------------+----------------------------|
| ~e_kin~ | ~[walk_num]~ | total kinetic energy | | ~e_kin~ | ~[walk_num]~ | total kinetic energy |
| ~e_pot~ | ~[walk_num]~ | total potential energy | | ~e_pot~ | ~[walk_num]~ | total potential energy |
@ -147,9 +147,9 @@ int main() {
| ~y_move~ | ~[3][walk_num]~ | The diffusion move | | ~y_move~ | ~[3][walk_num]~ | The diffusion move |
| ~accep_prob~ | ~[walk_num]~ | The acceptance probability | | ~accep_prob~ | ~[walk_num]~ | The acceptance probability |
|--------------+---------------------------+----------------------------| |--------------+---------------------------+----------------------------|
** Data structure ** Data structure
#+begin_src c :comments org :tangle (eval h_private_type) #+begin_src c :comments org :tangle (eval h_private_type)
typedef struct qmckl_local_energy_struct { typedef struct qmckl_local_energy_struct {
double * e_kin; double * e_kin;
@ -188,7 +188,7 @@ typedef struct qmckl_local_energy_struct {
Where the kinetic energy is given as: 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 The laplacian of the wavefunction in the single-determinant
@ -199,14 +199,14 @@ case is given as follows:
\] \]
*** Get *** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes #+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); qmckl_exit_code qmckl_get_kinetic_energy(qmckl_context context, double* const kinetic_energy);
#+end_src #+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none #+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) { qmckl_exit_code qmckl_get_kinetic_energy(qmckl_context context, double * const kinetic_energy) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return 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 #+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 qmckl_provide_kinetic_energy(qmckl_context context) {
qmckl_exit_code rc; qmckl_exit_code rc;
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT; return QMCKL_NULL_CONTEXT;
} }
@ -259,14 +259,14 @@ qmckl_exit_code qmckl_provide_kinetic_energy(qmckl_context context) {
"qmckl_electron", "qmckl_electron",
NULL); NULL);
} }
if(!(ctx->electron.provided)) { if(!(ctx->electron.provided)) {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_NOT_PROVIDED, QMCKL_NOT_PROVIDED,
"qmckl_electron", "qmckl_electron",
NULL); NULL);
} }
if (!ctx->ao_basis.provided) { if (!ctx->ao_basis.provided) {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_NOT_PROVIDED, QMCKL_NOT_PROVIDED,
@ -344,7 +344,7 @@ qmckl_exit_code qmckl_provide_kinetic_energy(qmckl_context context) {
QMCKL_FAILURE, QMCKL_FAILURE,
"compute_kinetic_energy", "compute_kinetic_energy",
"Not yet implemented"); "Not yet implemented");
} }
if (rc != QMCKL_SUCCESS) { if (rc != QMCKL_SUCCESS) {
return rc; 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_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~ | ~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 | | ~double~ | ~e_kin[walk_num]~ | out | Kinetic energy |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_kinetic_energy_f(context, walk_num, & 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, & 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_value_beta,
const double* det_inv_matrix_alpha, const double* det_inv_matrix_alpha,
const double* det_inv_matrix_beta, const double* det_inv_matrix_beta,
double* const e_kin ); double* const e_kin );
#+end_src #+end_src
#+CALL: generate_c_interface(table=qmckl_compute_kinetic_energy_args,rettyp=get_value("CRetType"),fname="qmckl_compute_kinetic_energy")) #+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 function qmckl_compute_kinetic_energy
#+end_src #+end_src
*** Test *** Test
#+begin_src c :tangle (eval c_test) :exports none #+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_charge = chbrclf_charge;
const double* nucl_coord = &(chbrclf_nucl_coord[0][0]); 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); assert (rc == QMCKL_SUCCESS);
rc = qmckl_set_electron_walk_num (context, walk_num); rc = qmckl_set_electron_walk_num (context, walk_num);
@ -584,7 +584,7 @@ assert (rc == QMCKL_SUCCESS);
assert(qmckl_electron_provided(context)); 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); assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_nucleus_num (context, nucl_num); 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); assert (rc == QMCKL_SUCCESS);
#+end_src #+end_src
** Potential energy ** Potential energy
:PROPERTIES: :PROPERTIES:
:Name: qmckl_compute_potential_energy :Name: qmckl_compute_potential_energy
@ -786,14 +786,14 @@ contributions.
\] \]
*** Get *** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes #+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); qmckl_exit_code qmckl_get_potential_energy(qmckl_context context, double* const potential_energy);
#+end_src #+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none #+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) { qmckl_exit_code qmckl_get_potential_energy(qmckl_context context, double * const potential_energy) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return 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; qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL); assert (ctx != NULL);
qmckl_exit_code rc; qmckl_exit_code rc;
if(!(ctx->nucleus.provided)) { if(!(ctx->nucleus.provided)) {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_NOT_PROVIDED, QMCKL_NOT_PROVIDED,
"qmckl_electron", "qmckl_electron",
NULL); NULL);
} }
if(!(ctx->electron.provided)) { if(!(ctx->electron.provided)) {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_NOT_PROVIDED, QMCKL_NOT_PROVIDED,
"qmckl_electron", "qmckl_electron",
NULL); NULL);
} }
if (!ctx->ao_basis.provided) { if (!ctx->ao_basis.provided) {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_NOT_PROVIDED, QMCKL_NOT_PROVIDED,
@ -932,7 +932,7 @@ qmckl_exit_code qmckl_provide_potential_energy(qmckl_context context) {
QMCKL_FAILURE, QMCKL_FAILURE,
"compute_potential_energy", "compute_potential_energy",
"Not yet implemented"); "Not yet implemented");
} }
if (rc != QMCKL_SUCCESS) { if (rc != QMCKL_SUCCESS) {
return rc; 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~ | ~en_pot[walk_num]~ | in | en potential |
| ~double~ | ~repulsion~ | in | en potential | | ~double~ | ~repulsion~ | in | en potential |
| ~double~ | ~e_pot[walk_num]~ | out | Potential energy | | ~double~ | ~e_pot[walk_num]~ | out | Potential energy |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_potential_energy_f(context, walk_num, & integer function qmckl_compute_potential_energy_f(context, walk_num, &
elec_num, nucl_num, ee_pot, en_pot, repulsion, e_pot) & 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* ee_pot,
const double* en_pot, const double* en_pot,
const double repulsion, const double repulsion,
double* const e_pot ); double* const e_pot );
#+end_src #+end_src
#+CALL: generate_c_interface(table=qmckl_compute_potential_energy_args,rettyp=get_value("CRetType"),fname="qmckl_compute_potential_energy")) #+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 function qmckl_compute_potential_energy
#+end_src #+end_src
*** Test *** Test
#+begin_src c :tangle (eval c_test) :exports none #+begin_src c :tangle (eval c_test) :exports none
// Calculate the Potential energy // Calculate the Potential energy
@ -1070,14 +1070,14 @@ E_L = KE + PE
*** Get *** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes #+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); qmckl_exit_code qmckl_get_local_energy(qmckl_context context, double* const local_energy);
#+end_src #+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none #+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) { qmckl_exit_code qmckl_get_local_energy(qmckl_context context, double * const local_energy) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT; return QMCKL_NULL_CONTEXT;
} }
@ -1129,14 +1129,14 @@ qmckl_exit_code qmckl_provide_local_energy(qmckl_context context) {
"qmckl_electron", "qmckl_electron",
NULL); NULL);
} }
if(!(ctx->electron.provided)) { if(!(ctx->electron.provided)) {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_NOT_PROVIDED, QMCKL_NOT_PROVIDED,
"qmckl_electron", "qmckl_electron",
NULL); NULL);
} }
if (!ctx->ao_basis.provided) { if (!ctx->ao_basis.provided) {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_NOT_PROVIDED, QMCKL_NOT_PROVIDED,
@ -1205,7 +1205,7 @@ qmckl_exit_code qmckl_provide_local_energy(qmckl_context context) {
QMCKL_FAILURE, QMCKL_FAILURE,
"compute_local_energy", "compute_local_energy",
"Not yet implemented"); "Not yet implemented");
} }
if (rc != QMCKL_SUCCESS) { if (rc != QMCKL_SUCCESS) {
return rc; 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_kin[walk_num]~ | in | e kinetic |
| ~double~ | ~e_pot[walk_num]~ | in | e potential | | ~double~ | ~e_pot[walk_num]~ | in | e potential |
| ~double~ | ~e_local[walk_num]~ | out | local energy | | ~double~ | ~e_local[walk_num]~ | out | local energy |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_local_energy_f(context, walk_num, & integer function qmckl_compute_local_energy_f(context, walk_num, &
e_kin, e_pot, e_local) & e_kin, e_pot, e_local) &
@ -1273,7 +1273,7 @@ end function qmckl_compute_local_energy_f
const int64_t walk_num, const int64_t walk_num,
const double* e_kin, const double* e_kin,
const double* e_pot, const double* e_pot,
double* const e_local ); double* const e_local );
#+end_src #+end_src
#+CALL: generate_c_interface(table=qmckl_compute_local_energy_args,rettyp=get_value("CRetType"),fname="qmckl_compute_local_energy")) #+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 function qmckl_compute_local_energy
#+end_src #+end_src
*** Test *** Test
#+begin_src c :tangle (eval c_test) :exports none #+begin_src c :tangle (eval c_test) :exports none
// Calculate the Local energy // Calculate the Local energy
@ -1318,7 +1318,7 @@ assert (rc == QMCKL_SUCCESS);
:FRetType: qmckl_exit_code :FRetType: qmckl_exit_code
:END: :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. with the determinant of the wavefunction.
\[ \[
@ -1326,14 +1326,14 @@ with the determinant of the wavefunction.
\] \]
*** Get *** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes #+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); qmckl_exit_code qmckl_get_drift_vector(qmckl_context context, double* const drift_vector);
#+end_src #+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none #+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) { qmckl_exit_code qmckl_get_drift_vector(qmckl_context context, double * const drift_vector) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT; return QMCKL_NULL_CONTEXT;
} }
@ -1385,14 +1385,14 @@ qmckl_exit_code qmckl_provide_drift_vector(qmckl_context context) {
"qmckl_electron", "qmckl_electron",
NULL); NULL);
} }
if(!(ctx->electron.provided)) { if(!(ctx->electron.provided)) {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_NOT_PROVIDED, QMCKL_NOT_PROVIDED,
"qmckl_electron", "qmckl_electron",
NULL); NULL);
} }
if (!ctx->ao_basis.provided) { if (!ctx->ao_basis.provided) {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_NOT_PROVIDED, QMCKL_NOT_PROVIDED,
@ -1433,7 +1433,7 @@ qmckl_exit_code qmckl_provide_drift_vector(qmckl_context context) {
ctx->local_energy.r_drift = r_drift; ctx->local_energy.r_drift = r_drift;
} }
qmckl_exit_code rc; qmckl_exit_code rc;
if (ctx->det.type == 'G') { if (ctx->det.type == 'G') {
rc = qmckl_compute_drift_vector(context, rc = qmckl_compute_drift_vector(context,
ctx->det.walk_num, ctx->det.walk_num,
@ -1454,7 +1454,7 @@ qmckl_exit_code qmckl_provide_drift_vector(qmckl_context context) {
QMCKL_FAILURE, QMCKL_FAILURE,
"compute_drift_vector", "compute_drift_vector",
"Not yet implemented"); "Not yet implemented");
} }
if (rc != QMCKL_SUCCESS) { if (rc != QMCKL_SUCCESS) {
return rc; 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_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~ | ~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 | | ~double~ | ~r_drift[walk_num][elec_num][3]~ | out | Kinetic energy |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_drift_vector_f(context, walk_num, & 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, & 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* mo_vgl,
const double* det_inv_matrix_alpha, const double* det_inv_matrix_alpha,
const double* det_inv_matrix_beta, const double* det_inv_matrix_beta,
double* const r_drift ); double* const r_drift );
#+end_src #+end_src
#+CALL: generate_c_interface(table=qmckl_compute_drift_vector_args,rettyp=get_value("CRetType"),fname="qmckl_compute_drift_vector")) #+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 function qmckl_compute_drift_vector
#+end_src #+end_src
*** Test *** Test
#+begin_src c :tangle (eval c_test) :exports none #+begin_src c :tangle (eval c_test) :exports none
// Calculate the Drift vector // Calculate the Drift vector

40
org/qmckl_mo.org
View File

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