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Anthony Scemama 2021-04-21 13:00:24 +02:00
parent 399a632bdd
commit 59d56f6b27
2 changed files with 26 additions and 35 deletions
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32
src/qmckl_ao.org
View File

@ -152,11 +152,8 @@ typedef struct qmckl_ao_basis_struct {
struct is then initialized and ~provided == true~.
** Access functions
Access to scalars copies the values at the passed address, and
for array values a pointer to the array is returned.
#+begin_src c :comments org :tangle (eval h_private_func)
#+begin_src c :comments org :tangle (eval h_private_func) :exports none
char qmckl_get_ao_basis_type (const qmckl_context context);
int64_t qmckl_get_ao_basis_shell_num (const qmckl_context context);
int64_t qmckl_get_ao_basis_prim_num (const qmckl_context context);
@ -169,18 +166,21 @@ double* qmckl_get_ao_basis_exponent (const qmckl_context context);
double* qmckl_get_ao_basis_coefficient (const qmckl_context context);
#+end_src
When all the data for the AOs have been provided, the following
function returns ~true~.
#+begin_src c :comments org :tangle (eval h_func)
bool qmckl_ao_basis_provided (const qmckl_context context);
#+end_src
#+NAME:post
#+begin_src c
#+begin_src c :exports none
if ( (ctx->ao_basis.uninitialized & mask) != 0) {
return NULL;
}
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
char qmckl_get_ao_basis_type (const qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
@ -405,7 +405,7 @@ qmckl_exit_code qmckl_set_ao_basis_coefficient (qmckl_context context, con
#+end_src
#+NAME:pre2
#+begin_src c
#+begin_src c :exports none
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
@ -414,7 +414,7 @@ qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
#+end_src
#+NAME:post2
#+begin_src c
#+begin_src c :exports none
ctx->ao_basis.uninitialized &= ~mask;
ctx->ao_basis.provided = (ctx->ao_basis.uninitialized == 0);
@ -422,7 +422,7 @@ return QMCKL_SUCCESS;
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_set_ao_basis_type(qmckl_context context, const char t) {
<<pre2>>
@ -781,19 +781,11 @@ qmckl_exit_code qmckl_set_ao_basis_coefficient(qmckl_context context, const dou
#+end_src
** TODO Fortran interfaces
** Fortran interfaces
#+NAME: qmckl_ao_power_args
| qmckl_context | context | in | Global state |
| int64_t | n | in | Number of values |
| double | X[n] | in | Array containing the input values |
| int32_t | LMAX[n] | in | Array containing the maximum power for each value |
| double | P[n][ldp] | out | Array containing all the powers of ~X~ |
| int64_t | ldp | in | Leading dimension of array ~P~ |
** Test :noexport:
** Test
#+begin_src c :tangle (eval c_test)
#+begin_src c :tangle (eval c_test) :exports none :exports none
/* Reference input data */
char typ = 'G';

29
src/qmckl_electron.org
View File

@ -81,10 +81,7 @@ typedef struct qmckl_electron_struct {
** Access functions
Access to scalars copies the values at the passed address, and
for array values a pointer to the array is returned.
#+begin_src c :comments org :tangle (eval h_private_func)
#+begin_src c :comments org :tangle (eval h_private_func) :exports none
int64_t qmckl_get_electron_num (const qmckl_context context);
int64_t qmckl_get_electron_up_num (const qmckl_context context);
int64_t qmckl_get_electron_down_num (const qmckl_context context);
@ -93,18 +90,21 @@ double* qmckl_get_electron_coord_new (const qmckl_context context);
double* qmckl_get_electron_coord_old (const qmckl_context context);
#+end_src
When all the data relative to electrons have been set, the
following function returns ~true~.
#+begin_src c :comments org :tangle (eval h_func)
bool qmckl_electron_provided (const qmckl_context context);
#+end_src
#+NAME:post
#+begin_src c
#+begin_src c :exports none
if ( (ctx->electron.uninitialized & mask) != 0) {
return NULL;
}
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
int64_t qmckl_get_electron_num (const qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
@ -209,7 +209,7 @@ qmckl_exit_code qmckl_set_electron_coord (qmckl_context context, const dou
#+end_src
#+NAME:pre2
#+begin_src c
#+begin_src c :exports none
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
@ -218,7 +218,7 @@ qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
#+end_src
#+NAME:post2
#+begin_src c
#+begin_src c :exports none
ctx->electron.uninitialized &= ~mask;
ctx->electron.provided = (ctx->electron.uninitialized == 0);
@ -258,9 +258,9 @@ return QMCKL_SUCCESS;
#+end_src
To set the number of electrons, we give the number of up-spin and
down-spin electrons to the context.
down-spin electrons to the context and we set the number of walkers.
#+begin_src c :comments org :tangle (eval c) :noweb yes
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_set_electron_num(qmckl_context context,
const int64_t up_num,
const int64_t down_num) {
@ -291,9 +291,7 @@ qmckl_exit_code qmckl_set_electron_num(qmckl_context context,
#+end_src
Then, we set the number of walkers:
#+begin_src c :comments org :tangle (eval c) :noweb yes
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_set_electron_walk_num(qmckl_context context, const int64_t walk_num) {
<<pre2>>
@ -315,9 +313,10 @@ qmckl_exit_code qmckl_set_electron_walk_num(qmckl_context context, const int64_t
The following function sets the electron coordinates of all the
walkers. When this is done, the pointers to the old and new sets
of coordinates are swapped, and the new coordinates are
overwritten.
overwritten. This can be done only when the data relative to
electrons have been set.
#+begin_src c :comments org :tangle (eval c) :noweb yes
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_set_electron_coord(qmckl_context context, const double* coord) {
<<pre2>>