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Added test to set basis set parameters

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This commit is contained in:
Anthony Scemama 2021-04-18 15:10:55 +02:00
parent 5c285dcdb6
commit afd3f6ae7a
2 changed files with 208 additions and 105 deletions
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15
src/qmckl.org
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@ -163,8 +163,7 @@ cppcheck --addon=cert --enable=all *.c &> cppcheck.out
and terminated by a ~'\0'~ character (C convention). and terminated by a ~'\0'~ character (C convention).
- Complex numbers can be represented by an array of 2 floats. - Complex numbers can be represented by an array of 2 floats.
- Boolean variables are stored as integers, ~1~ for ~true~ and ~0~ for ~false~ - Boolean variables are stored as integers, ~1~ for ~true~ and ~0~ for ~false~
- Floating point variables should be by default - Floating point variables should be by default ~double~ unless explicitly mentioned
- ~double~ unless explicitly mentioned
- integers used for counting should always be ~int64_t~ - integers used for counting should always be ~int64_t~
To facilitate the use in other languages than C, we will provide some To facilitate the use in other languages than C, we will provide some
@ -265,15 +264,3 @@ cppcheck --addon=cert --enable=all *.c &> cppcheck.out
QMCkl is a general purpose library, multiple algorithms should be QMCkl is a general purpose library, multiple algorithms should be
implemented adapted to different problem sizes. implemented adapted to different problem sizes.
** Rules for the API
- =stdint= should be used for integers (=int32_t=, =int64_t=)
- integers used for counting should always be =int64_t=
- floats should be by default =double=, unless explicitly mentioned
- pointers are converted to =int64_t= to increase portability

298
src/qmckl_ao.org
View File

@ -116,7 +116,7 @@ shell_center = [1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2]
shell_ang_mom = ['S', 'S', 'S', 'P', 'P', 'D', 'S', 'S', 'S', 'P', 'P', 'D'] shell_ang_mom = ['S', 'S', 'S', 'P', 'P', 'D', 'S', 'S', 'S', 'P', 'P', 'D']
shell_factor = [ 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.] shell_factor = [ 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.]
shell_prim_num = [5, 1, 1, 1, 1, 1, 5, 1, 1, 1, 1, 1] shell_prim_num = [5, 1, 1, 1, 1, 1, 5, 1, 1, 1, 1, 1]
prim_index = [1, 6, 7, 8, 9, 10, 11, 16, 17, 18, 19, 20] shell_prim_index = [1, 6, 7, 8, 9, 10, 11, 16, 17, 18, 19, 20]
exponent = [ 33.87, 5.095, 1.159, 0.3258, 0.1027, 0.3258, 0.1027, exponent = [ 33.87, 5.095, 1.159, 0.3258, 0.1027, 0.3258, 0.1027,
1.407, 0.388, 1.057, 33.87, 5.095, 1.159, 0.3258, 0.1027, 1.407, 0.388, 1.057, 33.87, 5.095, 1.159, 0.3258, 0.1027,
0.3258, 0.1027, 1.407, 0.388, 1.057] 0.3258, 0.1027, 1.407, 0.388, 1.057]
@ -134,7 +134,7 @@ typedef struct qmckl_ao_basis_struct {
int64_t shell_num; int64_t shell_num;
int64_t prim_num; int64_t prim_num;
int64_t * shell_center; int64_t * shell_center;
int32_t * shell_ang_mom; char * shell_ang_mom;
int64_t * shell_prim_num; int64_t * shell_prim_num;
int64_t * shell_prim_index; int64_t * shell_prim_index;
double * shell_factor; double * shell_factor;
@ -145,36 +145,41 @@ typedef struct qmckl_ao_basis_struct {
#+end_src #+end_src
The ~uninitialized~ integer contains one bit set to one for each The ~uninitialized~ integer contains one bit set to one for each
initialization function which has not bee called. When it is equal initialization function which has not bee called. It becomes equal
to zero, the struct is initialized and ~provided == 1~. to zero after all initialization functions have been called. The
struct is then initialized and ~provided == 1~.
** Access functions ** Access functions
Access to scalars copies the values at the passed address, and Access to scalars copies the values at the passed address, and
for array values a pointer to the array is returned. for array values a pointer to the array is returned.
#+begin_src c :comments org :tangle (eval h_private_func)
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);
int64_t* qmckl_get_ao_basis_shell_center (const qmckl_context context);
char* qmckl_get_ao_basis_shell_ang_mom (const qmckl_context context);
int64_t* qmckl_get_ao_basis_shell_prim_num (const qmckl_context context);
int64_t* qmckl_get_ao_basis_shell_prim_index (const qmckl_context context);
double* qmckl_get_ao_basis_shell_factor (const qmckl_context context);
double* qmckl_get_ao_basis_exponent (const qmckl_context context);
double* qmckl_get_ao_basis_coefficient (const qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval h_func) #+begin_src c :comments org :tangle (eval h_func)
char qmckl_get_ao_basis_type (qmckl_context context); int32_t qmckl_ao_basis_provided (const qmckl_context context);
int64_t qmckl_get_ao_basis_shell_num (qmckl_context context);
int64_t qmckl_get_ao_basis_prim_num (qmckl_context context);
int64_t* qmckl_get_ao_basis_shell_center (qmckl_context context);
int32_t* qmckl_get_ao_basis_shell_ang_mom (qmckl_context context);
int64_t* qmckl_get_ao_basis_shell_prim_num (qmckl_context context);
double* qmckl_get_ao_basis_shell_factor (qmckl_context context);
double* qmckl_get_ao_basis_exponent (qmckl_context context);
double* qmckl_get_ao_basis_coefficient (qmckl_context context);
#+end_src #+end_src
#+NAME:post #+NAME:post
#+begin_src c #+begin_src c
if (ctx->ao_basis.uninitialized &= mask != 0) { if ( (ctx->ao_basis.uninitialized & mask) != 0) {
return NULL; return NULL;
} }
#+end_src #+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes #+begin_src c :comments org :tangle (eval c) :noweb yes
char qmckl_get_ao_basis_type (qmckl_context context) { char qmckl_get_ao_basis_type (const qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return (char) 0; return (char) 0;
@ -185,7 +190,7 @@ char qmckl_get_ao_basis_type (qmckl_context context) {
int32_t mask = 1; int32_t mask = 1;
if (ctx->ao_basis.uninitialized &= mask != 0) { if ( (ctx->ao_basis.uninitialized & mask) != 0) {
return (char) 0; return (char) 0;
} }
@ -194,7 +199,7 @@ char qmckl_get_ao_basis_type (qmckl_context context) {
} }
int64_t qmckl_get_ao_basis_shell_num (qmckl_context context) { int64_t qmckl_get_ao_basis_shell_num (const qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return (int64_t) 0; return (int64_t) 0;
} }
@ -204,16 +209,16 @@ int64_t qmckl_get_ao_basis_shell_num (qmckl_context context) {
int32_t mask = 1 << 1; int32_t mask = 1 << 1;
if (ctx->ao_basis.uninitialized &= mask != 0) { if ( (ctx->ao_basis.uninitialized & mask) != 0) {
return (int64_t) 0; return (int64_t) 0;
} }
assert (ctx->ao_basis.shell_num != (int64_t) 0); assert (ctx->ao_basis.shell_num > (int64_t) 0);
return ctx->ao_basis.shell_num; return ctx->ao_basis.shell_num;
} }
int64_t qmckl_get_ao_basis_prim_num (qmckl_context context) { int64_t qmckl_get_ao_basis_prim_num (const qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return (int64_t) 0; return (int64_t) 0;
} }
@ -223,16 +228,16 @@ int64_t qmckl_get_ao_basis_prim_num (qmckl_context context) {
int32_t mask = 1 << 2; int32_t mask = 1 << 2;
if (ctx->ao_basis.uninitialized &= mask != 0) { if ( (ctx->ao_basis.uninitialized & mask) != 0) {
return (int64_t) 0; return (int64_t) 0;
} }
assert (ctx->ao_basis.prim_num != (int64_t) 0); assert (ctx->ao_basis.prim_num > (int64_t) 0);
return ctx->ao_basis.prim_num; return ctx->ao_basis.prim_num;
} }
int64_t* qmckl_get_ao_basis_shell_center (qmckl_context context) { int64_t* qmckl_get_ao_basis_shell_center (const qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return NULL; return NULL;
} }
@ -242,7 +247,7 @@ int64_t* qmckl_get_ao_basis_shell_center (qmckl_context context) {
int32_t mask = 1 << 3; int32_t mask = 1 << 3;
if (ctx->ao_basis.uninitialized &= mask != 0) { if ( (ctx->ao_basis.uninitialized & mask) != 0) {
return NULL; return NULL;
} }
@ -251,7 +256,7 @@ int64_t* qmckl_get_ao_basis_shell_center (qmckl_context context) {
} }
int32_t* qmckl_get_ao_basis_shell_ang_mom (qmckl_context context) { char* qmckl_get_ao_basis_shell_ang_mom (const qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return NULL; return NULL;
} }
@ -261,7 +266,7 @@ int32_t* qmckl_get_ao_basis_shell_ang_mom (qmckl_context context) {
int32_t mask = 1 << 4; int32_t mask = 1 << 4;
if (ctx->ao_basis.uninitialized &= mask != 0) { if ( (ctx->ao_basis.uninitialized & mask) != 0) {
return NULL; return NULL;
} }
@ -270,7 +275,7 @@ int32_t* qmckl_get_ao_basis_shell_ang_mom (qmckl_context context) {
} }
int64_t* qmckl_get_ao_basis_shell_prim_num (qmckl_context context) { int64_t* qmckl_get_ao_basis_shell_prim_num (const qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return NULL; return NULL;
} }
@ -280,7 +285,7 @@ int64_t* qmckl_get_ao_basis_shell_prim_num (qmckl_context context) {
int32_t mask = 1 << 5; int32_t mask = 1 << 5;
if (ctx->ao_basis.uninitialized &= mask != 0) { if ( (ctx->ao_basis.uninitialized & mask) != 0) {
return NULL; return NULL;
} }
@ -289,7 +294,7 @@ int64_t* qmckl_get_ao_basis_shell_prim_num (qmckl_context context) {
} }
int64_t* qmckl_get_ao_basis_shell_prim_index (qmckl_context context) { int64_t* qmckl_get_ao_basis_shell_prim_index (const qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return NULL; return NULL;
} }
@ -299,7 +304,7 @@ int64_t* qmckl_get_ao_basis_shell_prim_index (qmckl_context context) {
int32_t mask = 1 << 6; int32_t mask = 1 << 6;
if (ctx->ao_basis.uninitialized &= mask != 0) { if ( (ctx->ao_basis.uninitialized & mask) != 0) {
return NULL; return NULL;
} }
@ -308,7 +313,7 @@ int64_t* qmckl_get_ao_basis_shell_prim_index (qmckl_context context) {
} }
double* qmckl_get_ao_basis_shell_factor (qmckl_context context) { double* qmckl_get_ao_basis_shell_factor (const qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return NULL; return NULL;
} }
@ -318,7 +323,7 @@ double* qmckl_get_ao_basis_shell_factor (qmckl_context context) {
int32_t mask = 1 << 7; int32_t mask = 1 << 7;
if (ctx->ao_basis.uninitialized &= mask != 0) { if ( (ctx->ao_basis.uninitialized & mask) != 0) {
return NULL; return NULL;
} }
@ -327,7 +332,7 @@ double* qmckl_get_ao_basis_shell_factor (qmckl_context context) {
} }
double* qmckl_get_ao_basis_exponent (qmckl_context context) { double* qmckl_get_ao_basis_exponent (const qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return NULL; return NULL;
} }
@ -338,7 +343,7 @@ double* qmckl_get_ao_basis_exponent (qmckl_context context) {
int32_t mask = 1 << 8; int32_t mask = 1 << 8;
if (ctx->ao_basis.uninitialized &= mask != 0) { if ( (ctx->ao_basis.uninitialized & mask) != 0) {
return NULL; return NULL;
} }
@ -347,7 +352,7 @@ double* qmckl_get_ao_basis_exponent (qmckl_context context) {
} }
double* qmckl_get_ao_basis_coefficient (qmckl_context context) { double* qmckl_get_ao_basis_coefficient (const qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return NULL; return NULL;
} }
@ -357,30 +362,44 @@ double* qmckl_get_ao_basis_coefficient (qmckl_context context) {
int32_t mask = 1 << 9; int32_t mask = 1 << 9;
if (ctx->ao_basis.uninitialized &= mask != 0) { if ( (ctx->ao_basis.uninitialized & mask) != 0) {
return NULL; return NULL;
} }
assert (ctx->ao_basis.coefficient != NULL); assert (ctx->ao_basis.coefficient != NULL);
return ctx->ao_basis.coefficient; return ctx->ao_basis.coefficient;
} }
#+end_src
int32_t qmckl_ao_basis_provided(const qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return 0;
}
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
return ctx->ao_basis.provided;
}
#+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
called. When called. When
#+begin_src c :comments org :tangle (eval h_func) #+begin_src c :comments org :tangle (eval h_func)
qmckl_exit_code qmckl_set_ao_basis_type (qmckl_context context, const char t); qmckl_exit_code qmckl_set_ao_basis_type (qmckl_context context, const char t);
qmckl_exit_code qmckl_set_ao_basis_shell_num (qmckl_context context, const int64_t shell_num); qmckl_exit_code qmckl_set_ao_basis_shell_num (qmckl_context context, const int64_t shell_num);
qmckl_exit_code qmckl_set_ao_basis_prim_num (qmckl_context context, const int64_t prim_num); qmckl_exit_code qmckl_set_ao_basis_prim_num (qmckl_context context, const int64_t prim_num);
qmckl_exit_code qmckl_set_ao_basis_shell_center (qmckl_context context, const int64_t * shell_center); qmckl_exit_code qmckl_set_ao_basis_shell_prim_index (qmckl_context context, const int64_t * shell_prim_index);
qmckl_exit_code qmckl_set_ao_basis_shell_ang_mom (qmckl_context context, const int32_t * shell_ang_mom); qmckl_exit_code qmckl_set_ao_basis_shell_center (qmckl_context context, const int64_t * shell_center);
qmckl_exit_code qmckl_set_ao_basis_shell_center (qmckl_context context, const int64_t * shell_prim_num); qmckl_exit_code qmckl_set_ao_basis_shell_ang_mom (qmckl_context context, const char * shell_ang_mom);
qmckl_exit_code qmckl_set_ao_basis_shell_factor (qmckl_context context, const double * shell_factor); qmckl_exit_code qmckl_set_ao_basis_shell_prim_num (qmckl_context context, const int64_t * shell_prim_num);
qmckl_exit_code qmckl_set_ao_basis_exponent (qmckl_context context, const double * exponent); qmckl_exit_code qmckl_set_ao_basis_shell_factor (qmckl_context context, const double * shell_factor);
qmckl_exit_code qmckl_set_ao_basis_coefficient (qmckl_context context, const double * coefficient); qmckl_exit_code qmckl_set_ao_basis_exponent (qmckl_context context, const double * exponent);
qmckl_exit_code qmckl_set_ao_basis_coefficient (qmckl_context context, const double * coefficient);
#+end_src #+end_src
#+NAME:pre2 #+NAME:pre2
@ -394,7 +413,7 @@ qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
#+NAME:post2 #+NAME:post2
#+begin_src c #+begin_src c
ctx->ao_basis.uninitialized &= !(mask); ctx->ao_basis.uninitialized &= ~mask;
if (ctx->ao_basis.uninitialized == 0) { if (ctx->ao_basis.uninitialized == 0) {
ctx->ao_basis.provided = 1; ctx->ao_basis.provided = 1;
@ -515,7 +534,7 @@ qmckl_exit_code qmckl_set_ao_basis_shell_center(qmckl_context context, const in
} }
qmckl_exit_code qmckl_set_ao_basis_shell_ang_mom(qmckl_context context, const int32_t* shell_ang_mom) { qmckl_exit_code qmckl_set_ao_basis_shell_ang_mom(qmckl_context context, const char* shell_ang_mom) {
<<pre2>> <<pre2>>
int32_t mask = 1 << 4; int32_t mask = 1 << 4;
@ -539,8 +558,8 @@ qmckl_exit_code qmckl_set_ao_basis_shell_ang_mom(qmckl_context context, const i
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 = shell_num * sizeof(int64_t); mem_info.size = shell_num * sizeof(char);
int32_t* new_array = (int32_t*) qmckl_malloc(context, mem_info); char* new_array = (char*) qmckl_malloc(context, mem_info);
if (new_array == NULL) { if (new_array == NULL) {
return qmckl_failwith( context, return qmckl_failwith( context,
@ -763,6 +782,101 @@ qmckl_exit_code qmckl_set_ao_basis_coefficient(qmckl_context context, const dou
#+end_src #+end_src
** 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
#+begin_src c :tangle (eval c_test)
/* Reference input data */
char typ = 'G';
#define shell_num ((int64_t) 12)
#define prim_num ((int64_t) 20)
int64_t shell_center [shell_num] =
{ 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2 };
char shell_ang_mom [shell_num] =
{ 'S', 'S', 'S', 'P', 'P', 'D', 'S', 'S', 'S', 'P', 'P', 'D' };
double shell_factor [shell_num] =
{ 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1. };
int64_t shell_prim_num [shell_num] =
{5, 1, 1, 1, 1, 1, 5, 1, 1, 1, 1, 1};
int64_t shell_prim_index [shell_num] =
{1, 6, 7, 8, 9, 10, 11, 16, 17, 18, 19, 20};
double exponent [prim_num] =
{ 33.87, 5.095, 1.159, 0.3258, 0.1027, 0.3258, 0.1027,
1.407, 0.388, 1.057, 33.87, 5.095, 1.159, 0.3258, 0.1027,
0.3258, 0.1027, 1.407, 0.388, 1.057 };
double coefficient [prim_num] =
{ 0.006068, 0.045308, 0.202822, 0.503903, 0.383421,
1.0, 1.0, 1.0, 1.0, 1.0, 0.006068, 0.045308, 0.202822,
0.503903, 0.383421, 1.0, 1.0, 1.0, 1.0, 1.0 };
/* --- */
qmckl_exit_code rc;
munit_assert_int(qmckl_ao_basis_provided(context), ==, 0);
rc = qmckl_set_ao_basis_type (context, typ);
munit_assert_int64(rc, ==, QMCKL_SUCCESS);
munit_assert_int(qmckl_ao_basis_provided(context), ==, 0);
rc = qmckl_set_ao_basis_shell_num (context, shell_num);
munit_assert_int64(rc, ==, QMCKL_SUCCESS);
munit_assert_int(qmckl_ao_basis_provided(context), ==, 0);
rc = qmckl_set_ao_basis_prim_num (context, prim_num);
munit_assert_int64(rc, ==, QMCKL_SUCCESS);
munit_assert_int(qmckl_ao_basis_provided(context), ==, 0);
rc = qmckl_set_ao_basis_shell_center (context, shell_center);
munit_assert_int64(rc, ==, QMCKL_SUCCESS);
munit_assert_int(qmckl_ao_basis_provided(context), ==, 0);
rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom);
munit_assert_int64(rc, ==, QMCKL_SUCCESS);
munit_assert_int(qmckl_ao_basis_provided(context), ==, 0);
rc = qmckl_set_ao_basis_shell_factor (context, shell_factor);
munit_assert_int64(rc, ==, QMCKL_SUCCESS);
munit_assert_int(qmckl_ao_basis_provided(context), ==, 0);
rc = qmckl_set_ao_basis_shell_center (context, shell_prim_num);
munit_assert_int64(rc, ==, QMCKL_SUCCESS);
munit_assert_int(qmckl_ao_basis_provided(context), ==, 0);
rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num);
munit_assert_int64(rc, ==, QMCKL_SUCCESS);
munit_assert_int(qmckl_ao_basis_provided(context), ==, 0);
rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index);
munit_assert_int64(rc, ==, QMCKL_SUCCESS);
munit_assert_int(qmckl_ao_basis_provided(context), ==, 0);
rc = qmckl_set_ao_basis_exponent (context, exponent);
munit_assert_int64(rc, ==, QMCKL_SUCCESS);
munit_assert_int(qmckl_ao_basis_provided(context), ==, 0);
rc = qmckl_set_ao_basis_coefficient (context, coefficient);
munit_assert_int64(rc, ==, QMCKL_SUCCESS);
munit_assert_int(qmckl_ao_basis_provided(context), ==, 1);
#+end_src
* Polynomial part * Polynomial part
** Powers of $x-X_i$ ** Powers of $x-X_i$
:PROPERTIES: :PROPERTIES:
@ -924,7 +1038,6 @@ integer(c_int32_t) function test_qmckl_ao_power(context) bind(C)
double precision :: epsilon double precision :: epsilon
epsilon = qmckl_get_numprec_epsilon(context) epsilon = qmckl_get_numprec_epsilon(context)
print *, epsilon
n = 100; n = 100;
LDP = 10; LDP = 10;
@ -1337,38 +1450,39 @@ int test_qmckl_ao_polynomial_vgl(qmckl_context context);
munit_assert_int(0, ==, test_qmckl_ao_polynomial_vgl(context)); munit_assert_int(0, ==, test_qmckl_ao_polynomial_vgl(context));
#+end_src #+end_src
* Gaussian basis functions * Radial part
** Gaussian basis functions
~qmckl_ao_gaussian_vgl~ computes the values, gradients and ~qmckl_ao_gaussian_vgl~ computes the values, gradients and
Laplacians at a given point of ~n~ Gaussian functions centered at Laplacians at a given point of ~n~ Gaussian functions centered at
the same point: the same point:
\[ v_i = \exp(-a_i |X-R|^2) \] \[ v_i = \exp(-a_i |X-R|^2) \]
\[ \nabla_x v_i = -2 a_i (X_x - R_x) v_i \] \[ \nabla_x v_i = -2 a_i (X_x - R_x) v_i \]
\[ \nabla_y v_i = -2 a_i (X_y - R_y) v_i \] \[ \nabla_y v_i = -2 a_i (X_y - R_y) v_i \]
\[ \nabla_z v_i = -2 a_i (X_z - R_z) v_i \] \[ \nabla_z v_i = -2 a_i (X_z - R_z) v_i \]
\[ \Delta v_i = a_i (4 |X-R|^2 a_i - 6) v_i \] \[ \Delta v_i = a_i (4 |X-R|^2 a_i - 6) v_i \]
| ~context~ | input | Global state | | ~context~ | input | Global state |
| ~X(3)~ | input | Array containing the coordinates of the points | | ~X(3)~ | input | Array containing the coordinates of the points |
| ~R(3)~ | input | Array containing the x,y,z coordinates of the center | | ~R(3)~ | input | Array containing the x,y,z coordinates of the center |
| ~n~ | input | Number of computed Gaussians | | ~n~ | input | Number of computed Gaussians |
| ~A(n)~ | input | Exponents of the Gaussians | | ~A(n)~ | input | Exponents of the Gaussians |
| ~VGL(ldv,5)~ | output | Value, gradients and Laplacian of the Gaussians | | ~VGL(ldv,5)~ | output | Value, gradients and Laplacian of the Gaussians |
| ~ldv~ | input | Leading dimension of array ~VGL~ | | ~ldv~ | input | Leading dimension of array ~VGL~ |
Requirements : Requirements :
- ~context~ is not 0 - ~context~ is not 0
- ~n~ > 0 - ~n~ > 0
- ~ldv~ >= 5 - ~ldv~ >= 5
- ~A(i)~ > 0 for all ~i~ - ~A(i)~ > 0 for all ~i~
- ~X~ is allocated with at least $3 \times 8$ bytes - ~X~ is allocated with at least $3 \times 8$ bytes
- ~R~ is allocated with at least $3 \times 8$ bytes - ~R~ is allocated with at least $3 \times 8$ bytes
- ~A~ is allocated with at least $n \times 8$ bytes - ~A~ is allocated with at least $n \times 8$ bytes
- ~VGL~ is allocated with at least $n \times 5 \times 8$ bytes - ~VGL~ is allocated with at least $n \times 5 \times 8$ bytes
#+begin_src c :tangle (eval h_func) #+begin_src c :tangle (eval h_func)
qmckl_exit_code qmckl_exit_code
qmckl_ao_gaussian_vgl(const qmckl_context context, qmckl_ao_gaussian_vgl(const qmckl_context context,
const double *X, const double *X,
@ -1377,9 +1491,9 @@ qmckl_ao_gaussian_vgl(const qmckl_context context,
const int64_t *A, const int64_t *A,
const double *VGL, const double *VGL,
const int64_t ldv); const int64_t ldv);
#+end_src #+end_src
#+begin_src f90 :tangle (eval f) #+begin_src f90 :tangle (eval f)
integer function qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv) result(info) integer function qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv) result(info)
use qmckl use qmckl
implicit none implicit none
@ -1440,9 +1554,9 @@ integer function qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv) result(i
end do end do
end function qmckl_ao_gaussian_vgl_f end function qmckl_ao_gaussian_vgl_f
#+end_src #+end_src
#+begin_src f90 :tangle (eval f) :exports none #+begin_src f90 :tangle (eval f) :exports none
integer(c_int32_t) function qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv) & integer(c_int32_t) function qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv) &
bind(C) result(info) bind(C) result(info)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
@ -1457,9 +1571,9 @@ integer(c_int32_t) function qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv)
integer, external :: qmckl_ao_gaussian_vgl_f integer, external :: qmckl_ao_gaussian_vgl_f
info = qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv) info = qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv)
end function qmckl_ao_gaussian_vgl end function qmckl_ao_gaussian_vgl
#+end_src #+end_src
#+begin_src f90 :tangle (eval fh_func) :exports none #+begin_src f90 :tangle (eval fh_func) :exports none
interface interface
integer(c_int32_t) function qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv) & integer(c_int32_t) function qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv) &
bind(C) bind(C)
@ -1471,10 +1585,10 @@ end function qmckl_ao_gaussian_vgl
real (c_double) , intent(out) :: VGL(ldv,5) real (c_double) , intent(out) :: VGL(ldv,5)
end function qmckl_ao_gaussian_vgl end function qmckl_ao_gaussian_vgl
end interface end interface
#+end_src #+end_src
# Test # Test
#+begin_src f90 :tangle (eval f_test) #+begin_src f90 :tangle (eval f_test)
integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C) integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C)
use qmckl use qmckl
implicit none implicit none
@ -1539,15 +1653,17 @@ integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C)
deallocate(VGL) deallocate(VGL)
end function test_qmckl_ao_gaussian_vgl end function test_qmckl_ao_gaussian_vgl
#+end_src #+end_src
#+begin_src c :tangle (eval c_test) :exports none #+begin_src c :tangle (eval c_test) :exports none
int test_qmckl_ao_gaussian_vgl(qmckl_context context); int test_qmckl_ao_gaussian_vgl(qmckl_context context);
munit_assert_int(0, ==, test_qmckl_ao_gaussian_vgl(context)); munit_assert_int(0, ==, test_qmckl_ao_gaussian_vgl(context));
#+end_src #+end_src
* TODO Slater basis functions ** TODO Slater basis functions
** TODO Radial functions on a grid
* Combining radial and polynomial parts
* End of files :noexport: * End of files :noexport:
#+begin_src c :tangle (eval h_private_type) #+begin_src c :tangle (eval h_private_type)