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Merge pull request #90 from v1j4y/qmckl_python

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Qmckl python
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Anthony Scemama 2022-10-11 09:39:47 +02:00 committed by GitHub
commit f15463b7aa
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3 changed files with 60 additions and 10 deletions
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26
org/qmckl_determinant.org
View File

@ -331,8 +331,8 @@ int64_t* qmckl_get_determinant_mo_index_beta (const qmckl_context context) {
qmckl_exit_code qmckl_set_determinant_type (const qmckl_context context, const char t);
qmckl_exit_code qmckl_set_determinant_det_num_alpha (const qmckl_context context, const int64_t det_num_alpha);
qmckl_exit_code qmckl_set_determinant_det_num_beta (const qmckl_context context, const int64_t det_num_beta);
qmckl_exit_code qmckl_set_determinant_mo_index_alpha (const qmckl_context context, const int64_t* mo_index_alpha);
qmckl_exit_code qmckl_set_determinant_mo_index_beta (const qmckl_context context, const int64_t* mo_index_beta);
qmckl_exit_code qmckl_set_determinant_mo_index_alpha (const qmckl_context context, const int64_t* mo_index_alpha, const int64_t size_max);
qmckl_exit_code qmckl_set_determinant_mo_index_beta (const qmckl_context context, const int64_t* mo_index_beta, const int64_t size_max);
#+end_src
#+NAME:pre2
@ -405,7 +405,7 @@ qmckl_exit_code qmckl_set_determinant_det_num_beta(qmckl_context context, const
<<post2>>
}
qmckl_exit_code qmckl_set_determinant_mo_index_alpha(qmckl_context context, const int64_t* mo_index_alpha) {
qmckl_exit_code qmckl_set_determinant_mo_index_alpha(qmckl_context context, const int64_t* mo_index_alpha, const int64_t size_max) {
<<pre2>>
int32_t mask = 1 << 3;
@ -430,6 +430,13 @@ qmckl_exit_code qmckl_set_determinant_mo_index_alpha(qmckl_context context, con
NULL);
}
if (size_max * sizeof(int64_t) < mem_info.size) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_set_determinant_mo_index_alpha",
"input array too small");
}
memcpy(new_array, mo_index_alpha, mem_info.size);
ctx->det.mo_index_alpha = new_array;
@ -437,7 +444,7 @@ qmckl_exit_code qmckl_set_determinant_mo_index_alpha(qmckl_context context, con
<<post2>>
}
qmckl_exit_code qmckl_set_determinant_mo_index_beta(qmckl_context context, const int64_t* mo_index_beta) {
qmckl_exit_code qmckl_set_determinant_mo_index_beta(qmckl_context context, const int64_t* mo_index_beta, const int64_t size_max) {
<<pre2>>
int32_t mask = 1 << 4;
@ -462,6 +469,13 @@ qmckl_exit_code qmckl_set_determinant_mo_index_beta(qmckl_context context, cons
NULL);
}
if (size_max * sizeof(int64_t) < mem_info.size) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
"qmckl_set_determinant_mo_index_beta",
"input array too small");
}
memcpy(new_array, mo_index_beta, mem_info.size);
ctx->det.mo_index_beta = new_array;
@ -1246,10 +1260,10 @@ qmckl_check(context, rc);
rc = qmckl_set_determinant_det_num_beta (context, det_num_beta);
qmckl_check(context, rc);
rc = qmckl_set_determinant_mo_index_alpha (context, &(mo_index_alpha[0][0][0]));
rc = qmckl_set_determinant_mo_index_alpha (context, &(mo_index_alpha[0][0][0]), det_num_alpha*chbrclf_walk_num*chbrclf_elec_up_num);
qmckl_check(context, rc);
rc = qmckl_set_determinant_mo_index_beta (context, &(mo_index_beta[0][0][0]));
rc = qmckl_set_determinant_mo_index_beta (context, &(mo_index_beta[0][0][0]), det_num_beta*chbrclf_walk_num*chbrclf_elec_dn_num);
qmckl_check(context, rc);
// Get slater-determinant

2
org/qmckl_electron.org
View File

@ -304,7 +304,7 @@ qmckl_set_electron_coord(qmckl_context context,
if (coord == NULL) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_3,
QMCKL_INVALID_ARG_4,
"qmckl_set_electron_coord",
"coord is a null pointer");
}

42
org/qmckl_local_energy.org
View File

@ -177,6 +177,42 @@ typedef struct qmckl_local_energy_struct {
Some values are initialized by default, and are not concerned by
this mechanism.
** Access functions
When all the data for the local energy have been provided, the following
function returns ~true~.
#+begin_src c :comments org :tangle (eval h_func)
bool qmckl_local_energy_provided (const qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
bool qmckl_local_energy_provided(const qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return false;
}
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
qmckl_exit_code rc;
if(!qmckl_electron_provided(context)) return QMCKL_NOT_PROVIDED;
if(!qmckl_nucleus_provided(context)) return QMCKL_NOT_PROVIDED;
rc = qmckl_provide_ao_basis_ao_vgl(context);
if (rc != QMCKL_SUCCESS) return rc;
rc = qmckl_provide_mo_basis_mo_vgl(context);
if (rc != QMCKL_SUCCESS) return rc;
ctx->local_energy.provided = (ctx->local_energy.uninitialized == 0);
return ctx->local_energy.provided;
}
#+end_src
* Computation
** Kinetic energy
:PROPERTIES:
@ -684,7 +720,7 @@ for(k = 0; k < det_num_alpha; ++k)
mo_index_alpha[k][i][j] = j + 1;
for(k = 0; k < det_num_beta; ++k)
for(i = 0; i < chbrclf_walk_num; ++i)
for(j = 0; j < chbrclf_elec_up_num; ++j)
for(j = 0; j < chbrclf_elec_dn_num; ++j)
mo_index_beta[k][i][j] = j + 1;
rc = qmckl_set_determinant_type (context, typ);
@ -696,10 +732,10 @@ assert (rc == QMCKL_SUCCESS);
rc = qmckl_set_determinant_det_num_beta (context, det_num_beta);
assert (rc == QMCKL_SUCCESS);
rc = qmckl_set_determinant_mo_index_alpha (context, &(mo_index_alpha[0][0][0]));
rc = qmckl_set_determinant_mo_index_alpha (context, &(mo_index_alpha[0][0][0]), det_num_alpha*chbrclf_walk_num*chbrclf_elec_up_num);
assert (rc == QMCKL_SUCCESS);
rc = qmckl_set_determinant_mo_index_beta (context, &(mo_index_beta[0][0][0]));
rc = qmckl_set_determinant_mo_index_beta (context, &(mo_index_beta[0][0][0]),det_num_beta*chbrclf_walk_num*chbrclf_elec_dn_num);
assert (rc == QMCKL_SUCCESS);
// Get alpha determinant