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Working on AOs

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This commit is contained in:
Anthony Scemama 2021-06-10 00:10:19 +02:00
parent 8090edc771
commit 4ae5517641
5 changed files with 171 additions and 63 deletions
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204
org/qmckl_ao.org
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@ -89,17 +89,25 @@ int main() {
The following arrays are stored in the context:
| ~type~ | | Gaussian (~'G'~) or Slater (~'S'~) |
| ~shell_num~ | | Number of shells |
| ~prim_num~ | | Total number of primitives |
| ~shell_center~ | ~[shell_num]~ | Id of the nucleus on which each shell is centered |
| ~shell_ang_mom~ | ~[shell_num]~ | Angular momentum of each shell |
| ~shell_prim_num~ | ~[shell_num]~ | Number of primitives in each shell |
| ~shell_prim_index~ | ~[shell_num]~ | Address of the first primitive of each shell in the ~EXPONENT~ array |
| ~shell_factor~ | ~[shell_num]~ | Normalization factor for each shell |
| ~exponent~ | ~[prim_num]~ | Array of exponents |
| ~coefficient~ | ~[prim_num]~ | Array of coefficients |
| ~prim_factor~ | ~[prim_num]~ | Normalization factors of the primtives |
|----------------------+---------------+----------------------------------------------------------------------|
| ~type~ | | Gaussian (~'G'~) or Slater (~'S'~) |
| ~shell_num~ | | Number of shells |
| ~prim_num~ | | Total number of primitives |
| ~nucleus_index~ | ~[nucl_num]~ | Index of the first shell of each nucleus |
| ~shell_ang_mom~ | ~[shell_num]~ | Angular momentum of each shell |
| ~shell_prim_num~ | ~[shell_num]~ | Number of primitives in each shell |
| ~shell_prim_index~ | ~[shell_num]~ | Address of the first primitive of each shell in the ~EXPONENT~ array |
| ~shell_factor~ | ~[shell_num]~ | Normalization factor for each shell |
| ~exponent~ | ~[prim_num]~ | Array of exponents |
| ~coefficient~ | ~[prim_num]~ | Array of coefficients |
| ~prim_factor~ | ~[prim_num]~ | Normalization factors of the primtives |
|----------------------+---------------+----------------------------------------------------------------------|
| ~nucl_shell_index~ | ~[nucl_num]~ | Index of the first shell for each nucleus |
| ~exponent_sorted~ | ~[prim_num]~ | Array of exponents for sorted primitives |
| ~coeff_norm_sorted~ | ~[prim_num]~ | Array of normalized coefficients for sorted primitives |
| ~prim_factor_sorted~ | ~[prim_num]~ | Normalization factors of the sorted primtives |
| ~nuclear_radius~ | ~[nucl_num]~ | Distance beyond which all the AOs are zero |
|----------------------+---------------+----------------------------------------------------------------------|
For H_2 with the following basis set,
@ -129,11 +137,11 @@ D 1
type = 'G'
shell_num = 12
prim_num = 20
shell_center = [1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2]
nucleus_index = [0 , 6]
shell_ang_mom = [0, 0, 0, 1, 1, 2, 0, 0, 0, 1, 1, 2]
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_index = [1, 6, 7, 8, 9, 10, 11, 16, 17, 18, 19, 20]
shell_prim_index = [0 , 5 , 6 , 7 , 8 , 9 , 10, 15, 16, 17, 18, 19]
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, 0.3258, 0.1027, 1.407,
0.388, 1.057]
@ -156,7 +164,8 @@ typedef struct qmckl_ao_basis_struct {
int32_t uninitialized;
int64_t shell_num;
int64_t prim_num;
int64_t * shell_center;
int64_t * nucleus_index;
int64_t * nucleus_shell_num;
int32_t * shell_ang_mom;
int64_t * shell_prim_num;
int64_t * shell_prim_index;
@ -180,7 +189,7 @@ typedef struct qmckl_ao_basis_struct {
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);
int64_t* qmckl_get_ao_basis_nucleus_index (const qmckl_context context);
int32_t* 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);
@ -263,7 +272,7 @@ int64_t qmckl_get_ao_basis_prim_num (const qmckl_context context) {
}
int64_t* qmckl_get_ao_basis_shell_center (const qmckl_context context) {
int64_t* qmckl_get_ao_basis_nucleus_shell_num (const qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return NULL;
}
@ -277,8 +286,26 @@ int64_t* qmckl_get_ao_basis_shell_center (const qmckl_context context) {
return NULL;
}
assert (ctx->ao_basis.shell_center != NULL);
return ctx->ao_basis.shell_center;
assert (ctx->ao_basis.nucleus_shell_num != NULL);
return ctx->ao_basis.nucleus_shell_num ;
}
int64_t* qmckl_get_ao_basis_nucleus_index (const qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return NULL;
}
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
int32_t mask = 1 << 4;
if ( (ctx->ao_basis.uninitialized & mask) != 0) {
return NULL;
}
assert (ctx->ao_basis.nucleus_index != NULL);
return ctx->ao_basis.nucleus_index ;
}
@ -290,7 +317,7 @@ int32_t* qmckl_get_ao_basis_shell_ang_mom (const qmckl_context context) {
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
int32_t mask = 1 << 4;
int32_t mask = 1 << 5;
if ( (ctx->ao_basis.uninitialized & mask) != 0) {
return NULL;
@ -309,7 +336,7 @@ int64_t* qmckl_get_ao_basis_shell_prim_num (const qmckl_context context) {
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
int32_t mask = 1 << 5;
int32_t mask = 1 << 6;
if ( (ctx->ao_basis.uninitialized & mask) != 0) {
return NULL;
@ -328,7 +355,7 @@ int64_t* qmckl_get_ao_basis_shell_prim_index (const qmckl_context context) {
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
int32_t mask = 1 << 6;
int32_t mask = 1 << 7;
if ( (ctx->ao_basis.uninitialized & mask) != 0) {
return NULL;
@ -347,7 +374,7 @@ double* qmckl_get_ao_basis_shell_factor (const qmckl_context context) {
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
int32_t mask = 1 << 7;
int32_t mask = 1 << 8;
if ( (ctx->ao_basis.uninitialized & mask) != 0) {
return NULL;
@ -367,7 +394,7 @@ double* qmckl_get_ao_basis_exponent (const qmckl_context context) {
assert (ctx != NULL);
int32_t mask = 1 << 8;
int32_t mask = 1 << 9;
if ( (ctx->ao_basis.uninitialized & mask) != 0) {
return NULL;
@ -386,7 +413,7 @@ double* qmckl_get_ao_basis_coefficient (const qmckl_context context) {
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
int32_t mask = 1 << 9;
int32_t mask = 1 << 10;
if ( (ctx->ao_basis.uninitialized & mask) != 0) {
return NULL;
@ -405,7 +432,7 @@ double* qmckl_get_ao_basis_prim_factor (const qmckl_context context) {
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
int32_t mask = 1 << 10;
int32_t mask = 1 << 11;
if ( (ctx->ao_basis.uninitialized & mask) != 0) {
return NULL;
@ -432,16 +459,17 @@ bool qmckl_ao_basis_provided(const qmckl_context context) {
** Initialization functions
To set the basis set, all the following functions need to be
called. When
called.
#+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_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_shell_prim_index (qmckl_context context, const int64_t * shell_prim_index);
qmckl_exit_code qmckl_set_ao_basis_shell_center (qmckl_context context, const int64_t * shell_center);
qmckl_exit_code qmckl_set_ao_basis_nucleus_index (qmckl_context context, const int64_t * nucleus_index);
qmckl_exit_code qmckl_set_ao_basis_nucleus_shell_num(qmckl_context context, const int64_t * nucleus_shell_num);
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_prim_num (qmckl_context context, const int64_t * shell_prim_num);
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_factor (qmckl_context context, const double * shell_factor);
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);
@ -535,7 +563,7 @@ qmckl_exit_code qmckl_set_ao_basis_prim_num(qmckl_context context, const int64_
}
qmckl_exit_code qmckl_set_ao_basis_shell_center(qmckl_context context, const int64_t* shell_center) {
qmckl_exit_code qmckl_set_ao_basis_nucleus_shell_num(qmckl_context context, const int64_t* nucleus_shell_num) {
<<pre2>>
int32_t mask = 1 << 3;
@ -544,15 +572,15 @@ qmckl_exit_code qmckl_set_ao_basis_shell_center(qmckl_context context, const in
if (shell_num == 0L) {
return qmckl_failwith( context,
QMCKL_FAILURE,
"qmckl_set_ao_basis_shell_center",
"qmckl_set_ao_basis_nucleus_shell_num",
"shell_num is not set");
}
if (ctx->ao_basis.shell_center != NULL) {
qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.shell_center);
if (ctx->ao_basis.nucleus_shell_num != NULL) {
qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.nucleus_shell_num);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, rc,
"qmckl_set_ao_basis_shell_center",
"qmckl_set_ao_basis_nucleus_shell_num",
NULL);
}
}
@ -564,13 +592,53 @@ qmckl_exit_code qmckl_set_ao_basis_shell_center(qmckl_context context, const in
if (new_array == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_set_ao_basis_shell_center",
"qmckl_set_ao_basis_nucleus_shell_num",
NULL);
}
memcpy(new_array, shell_center, mem_info.size);
memcpy(new_array, nucleus_shell_num, mem_info.size);
ctx->ao_basis.shell_center = new_array;
ctx->ao_basis.nucleus_shell_num = new_array;
<<post2>>
}
qmckl_exit_code qmckl_set_ao_basis_nucleus_index(qmckl_context context, const int64_t* nucleus_index) {
<<pre2>>
int32_t mask = 1 << 4;
const int64_t shell_num = qmckl_get_ao_basis_shell_num(context);
if (shell_num == 0L) {
return qmckl_failwith( context,
QMCKL_FAILURE,
"qmckl_set_ao_basis_nucleus_index",
"shell_num is not set");
}
if (ctx->ao_basis.nucleus_index != NULL) {
qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.nucleus_index);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, rc,
"qmckl_set_ao_basis_nucleus_index",
NULL);
}
}
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = shell_num * sizeof(int64_t);
int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info);
if (new_array == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_set_ao_basis_nucleus_index",
NULL);
}
memcpy(new_array, nucleus_index, mem_info.size);
ctx->ao_basis.nucleus_index = new_array;
<<post2>>
}
@ -579,7 +647,7 @@ 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) {
<<pre2>>
int32_t mask = 1 << 4;
int32_t mask = 1 << 5;
const int64_t shell_num = qmckl_get_ao_basis_shell_num(context);
if (shell_num == 0L) {
@ -621,7 +689,7 @@ qmckl_exit_code qmckl_set_ao_basis_shell_ang_mom(qmckl_context context, const i
qmckl_exit_code qmckl_set_ao_basis_shell_prim_num(qmckl_context context, const int64_t* shell_prim_num) {
<<pre2>>
int32_t mask = 1 << 5;
int32_t mask = 1 << 6;
const int64_t shell_num = qmckl_get_ao_basis_shell_num(context);
if (shell_num == 0L) {
@ -663,7 +731,7 @@ qmckl_exit_code qmckl_set_ao_basis_shell_prim_num(qmckl_context context, const
qmckl_exit_code qmckl_set_ao_basis_shell_prim_index(qmckl_context context, const int64_t* shell_prim_index) {
<<pre2>>
int32_t mask = 1 << 6;
int32_t mask = 1 << 7;
const int64_t shell_num = qmckl_get_ao_basis_shell_num(context);
if (shell_num == 0L) {
@ -704,7 +772,7 @@ qmckl_exit_code qmckl_set_ao_basis_shell_prim_index(qmckl_context context, cons
qmckl_exit_code qmckl_set_ao_basis_shell_factor(qmckl_context context, const double* shell_factor) {
<<pre2>>
int32_t mask = 1 << 7;
int32_t mask = 1 << 8;
const int64_t shell_num = qmckl_get_ao_basis_shell_num(context);
if (shell_num == 0L) {
@ -745,7 +813,7 @@ qmckl_exit_code qmckl_set_ao_basis_shell_factor(qmckl_context context, const do
qmckl_exit_code qmckl_set_ao_basis_exponent(qmckl_context context, const double* exponent) {
<<pre2>>
int32_t mask = 1 << 8;
int32_t mask = 1 << 9;
const int64_t prim_num = qmckl_get_ao_basis_prim_num(context);
if (prim_num == 0L) {
@ -785,7 +853,7 @@ qmckl_exit_code qmckl_set_ao_basis_exponent(qmckl_context context, const double
qmckl_exit_code qmckl_set_ao_basis_coefficient(qmckl_context context, const double* coefficient) {
<<pre2>>
int32_t mask = 1 << 9;
int32_t mask = 1 << 10;
const int64_t prim_num = qmckl_get_ao_basis_prim_num(context);
if (prim_num == 0L) {
@ -825,7 +893,7 @@ qmckl_exit_code qmckl_set_ao_basis_coefficient(qmckl_context context, const dou
qmckl_exit_code qmckl_set_ao_basis_prim_factor(qmckl_context context, const double* prim_factor) {
<<pre2>>
int32_t mask = 1 << 10;
int32_t mask = 1 << 11;
const int64_t prim_num = qmckl_get_ao_basis_prim_num(context);
if (prim_num == 0L) {
@ -865,6 +933,41 @@ qmckl_exit_code qmckl_set_ao_basis_prim_factor(qmckl_context context, const dou
#+end_src
When the basis set is completely entered, other data structures are
computed to accelerate the calculations. The primitives within each
contraction are sorted in ascending order of their exponents, such
that as soon as a primitive is zero all the following functions
vanish. Also, it is possible to compute a nuclear radius beyond which
all the primitives are zero up to the numerical accuracy defined in
the context.
# TODO : sort the basis set here
#+begin_src c :comments org :tangle (eval h_private_type) :noweb yes :exports none
qmckl_exit_code qmckl_finalize_basis(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_finalize_basis(qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_INVALID_CONTEXT;
}
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
int64_t nucl_num = 0;
qmckl_exit_code rc = QMCKL_FAILURE;
rc = qmckl_get_nucleus_num(context, &nucl_num);
if (rc != QMCKL_SUCCESS) return rc;
/* TODO : sort the basis set here */
return QMCKL_SUCCESS;
}
#+end_src
** TODO Fortran interfaces
** Test :noexport:
@ -872,7 +975,8 @@ qmckl_exit_code qmckl_set_ao_basis_prim_factor(qmckl_context context, const dou
#+begin_src c :tangle (eval c_test) :exports none :exports none
const int64_t shell_num = chbrclf_shell_num;
const int64_t prim_num = chbrclf_prim_num;
const int64_t * shell_center = &(chbrclf_basis_shell_center[0]);
const int64_t * nucleus_index = &(chbrclf_basis_nucleus_index[0]);
const int64_t * nucleus_shell_num = &(chbrclf_basis_nucleus_shell_num[0]);
const int32_t * shell_ang_mom = &(chbrclf_basis_shell_ang_mom[0]);
const int64_t * shell_prim_num = &(chbrclf_basis_shell_prim_num[0]);
const int64_t * shell_prim_index = &(chbrclf_basis_shell_prim_index[0]);
@ -899,7 +1003,11 @@ rc = qmckl_set_ao_basis_prim_num (context, prim_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_center (context, shell_center);
rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
@ -911,10 +1019,6 @@ rc = qmckl_set_ao_basis_shell_factor (context, shell_factor);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_center (context, shell_prim_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context));
@ -1523,6 +1627,7 @@ end function test_qmckl_ao_polynomial_vgl
\[ \nabla_z v_i = -2 a_i (X_z - R_z) v_i \]
\[ \Delta v_i = a_i (4 |X-R|^2 a_i - 6) v_i \]
|--------------+--------+------------------------------------------------------|
| ~context~ | input | Global state |
| ~X(3)~ | input | Array containing the coordinates of the points |
| ~R(3)~ | input | Array containing the x,y,z coordinates of the center |
@ -1530,6 +1635,7 @@ end function test_qmckl_ao_polynomial_vgl
| ~A(n)~ | input | Exponents of the Gaussians |
| ~VGL(ldv,5)~ | output | Value, gradients and Laplacian of the Gaussians |
| ~ldv~ | input | Leading dimension of array ~VGL~ |
|--------------+--------+------------------------------------------------------|
Requirements

2
org/qmckl_context.org
View File

@ -221,7 +221,7 @@ qmckl_context qmckl_context_create() {
ctx->numprec.precision = QMCKL_DEFAULT_PRECISION;
ctx->numprec.range = QMCKL_DEFAULT_RANGE;
ctx->ao_basis.uninitialized = (1 << 11) - 1;
ctx->ao_basis.uninitialized = (1 << 12) - 1;
ctx->nucleus.uninitialized = (1 << 4) - 1;
ctx->electron.uninitialized = (1 << 3) - 1;

2
org/qmckl_electron.org
View File

@ -1221,7 +1221,7 @@ assert(qmckl_electron_provided(context));
double ee_distance_rescaled[walk_num * elec_num * elec_num];
rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance);
rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
// TODO: Get exact values
//// (e1,e2,w)

9
org/qmckl_error.org
View File

@ -104,7 +104,8 @@ typedef int32_t qmckl_exit_code;
| ~QMCKL_ALLOCATION_FAILED~ | 104 | 'Allocation failed' |
| ~QMCKL_DEALLOCATION_FAILED~ | 105 | 'De-allocation failed' |
| ~QMCKL_NOT_PROVIDED~ | 106 | 'Not provided' |
| ~QMCKL_INVALID_EXIT_CODE~ | 107 | 'Invalid exit code' |
| ~QMCKL_OUT_OF_BOUNDS~ | 107 | 'Index out of bounds' |
| ~QMCKL_INVALID_EXIT_CODE~ | 108 | 'Invalid exit code' |
# We need to force Emacs not to indent the Python code:
# -*- org-src-preserve-indentation: t
@ -162,7 +163,8 @@ return '\n'.join(result)
#define QMCKL_ALLOCATION_FAILED ((qmckl_exit_code) 104)
#define QMCKL_DEALLOCATION_FAILED ((qmckl_exit_code) 105)
#define QMCKL_NOT_PROVIDED ((qmckl_exit_code) 106)
#define QMCKL_INVALID_EXIT_CODE ((qmckl_exit_code) 107)
#define QMCKL_OUT_OF_BOUNDS ((qmckl_exit_code) 107)
#define QMCKL_INVALID_EXIT_CODE ((qmckl_exit_code) 108)
#+end_src
#+begin_src f90 :comments org :tangle (eval fh_type) :exports none
@ -193,7 +195,8 @@ return '\n'.join(result)
integer(qmckl_exit_code), parameter :: QMCKL_ALLOCATION_FAILED = 104
integer(qmckl_exit_code), parameter :: QMCKL_DEALLOCATION_FAILED = 105
integer(qmckl_exit_code), parameter :: QMCKL_NOT_PROVIDED = 106
integer(qmckl_exit_code), parameter :: QMCKL_INVALID_EXIT_CODE = 107
integer(qmckl_exit_code), parameter :: QMCKL_OUT_OF_BOUNDS = 107
integer(qmckl_exit_code), parameter :: QMCKL_INVALID_EXIT_CODE = 108
#+end_src
:end:

17
org/qmckl_tests.org
View File

@ -527,10 +527,9 @@ F 1
#define chbrclf_shell_num 72
#define chbrclf_prim_num 297
int64_t chbrclf_basis_shell_center[chbrclf_shell_num] =
{1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 3,
3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,
4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5};
int64_t chbrclf_basis_nucleus_index[chbrclf_nucl_num] = {0, 14, 23, 27, 53};
int64_t chbrclf_basis_nucleus_shell_num[chbrclf_nucl_num] = {14, 9, 14, 16, 19};
int32_t chbrclf_basis_shell_ang_mom[chbrclf_shell_num] =
{0, 0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 3, 3, 0, 0, 0, 0, 1, 1, 1, 2, 2, 0,
@ -544,11 +543,11 @@ int64_t chbrclf_basis_shell_prim_num[chbrclf_shell_num] =
1};
int64_t chbrclf_basis_shell_prim_index[chbrclf_shell_num] =
{1, 11, 21, 22, 23, 24, 29, 30, 31, 32, 33, 34, 35, 36, 37, 42, 43, 44, 45,
46, 47, 48, 49, 50, 60, 70, 71, 72, 73, 78, 79, 80, 81, 82, 83, 84, 85, 86,
101, 116, 131, 132, 133, 134, 143, 152, 153, 154, 155, 156, 157, 158, 159,
160, 180, 200, 220, 240, 241, 242, 243, 256, 269, 282, 283, 284, 285, 293,
294, 295, 296, 297};
{0, 10, 20, 21, 22, 23, 28, 29, 30, 31, 32, 33, 34, 35, 36, 41, 42, 43, 44,
45, 46, 47, 48, 49, 59, 69, 70, 71, 72, 77, 78, 79, 80, 81, 82, 83, 84, 85,
100, 115, 130, 131, 132, 133, 142, 151, 152, 153, 154, 155, 156, 157, 158,
159, 179, 199, 219, 239, 240, 241, 242, 255, 268, 281, 282, 283, 284, 292,
293, 294, 295, 296};
double chbrclf_basis_shell_factor[chbrclf_shell_num] =
{1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,