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Added test data for ch3clbrf

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Anthony Scemama 2021-06-03 18:26:00 +02:00
parent eb09d47bc0
commit 58cd3f009d
2 changed files with 426 additions and 14 deletions
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101
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@ -10,27 +10,30 @@ Gaussian ($p=2$):
\[ \[
R_s(\mathbf{r}) = \mathcal{N}_s |\mathbf{r}-\mathbf{R}_A|^{n_s} R_s(\mathbf{r}) = \mathcal{N}_s |\mathbf{r}-\mathbf{R}_A|^{n_s}
\sum_{k=1}^{N_{\text{prim}}} a_{ks} \sum_{k=1}^{N_{\text{prim}}} a_{ks}\, f_{ks}
\exp \left( - \gamma_{ks} | \mathbf{r}-\mathbf{R}_A | ^p \right). \exp \left( - \gamma_{ks} | \mathbf{r}-\mathbf{R}_A | ^p \right).
\] \]
In the case of Gaussian functions, $n_s$ is always zero. In the case of Gaussian functions, $n_s$ is always zero.
The normalization factor $\mathcal{N}_s$ ensures that all the functions The normalization factor $\mathcal{N}_s$ ensures that all the functions
of the shell are normalized to unity. As this normalization requires of the shell are normalized to unity. Usually, basis sets are given
the ability to compute overlap integrals, it should be written in the a combination of normalized primitives, so the normalization
file to ensure that the file is self-contained and does not require coefficients of the primitives, $f_{ks}$, need also to be provided.
the client program to have the ability to compute such integrals.
Atomic orbitals (AOs) are defined as Atomic orbitals (AOs) are defined as
\[ \[
\chi_i (\mathbf{r}) = P_{\eta(i)}(\mathbf{r})\, R_{\theta(i)} (\mathbf{r}) \chi_i (\mathbf{r}) = \mathcal{M}_i\, P_{\eta(i)}(\mathbf{r})\, R_{\theta(i)} (\mathbf{r})
\] \]
where $\theta(i)$ returns the shell on which the AO is expanded, where $\theta(i)$ returns the shell on which the AO is expanded,
and $\eta(i)$ denotes which angular function is chosen. and $\eta(i)$ denotes which angular function is chosen.
Here, the parameter $\mathcal{M}_i$ is an extra parameter which allows
the normalization of the different functions of the same shell to be
different, as in GAMESS for example.
In this section we describe the kernels used to compute the values, In this section we describe first how the basis set is stored in the
context, and then we present the kernels used to compute the values,
gradients and Laplacian of the atomic basis functions. gradients and Laplacian of the atomic basis functions.
* Headers :noexport: * Headers :noexport:
@ -125,16 +128,23 @@ type = 'G'
shell_num = 12 shell_num = 12
prim_num = 20 prim_num = 20
shell_center = [1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2] 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 = [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_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]
shell_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,
1.407, 0.388, 1.057, 33.87, 5.095, 1.159, 0.3258, 0.1027, 0.388, 1.057, 33.87, 5.095, 1.159, 0.3258, 0.1027, 0.3258, 0.1027, 1.407,
0.3258, 0.1027, 1.407, 0.388, 1.057] 0.388, 1.057]
coefficient = [ 0.006068, 0.045308, 0.202822, 0.503903, 0.383421, coefficient = [ 0.006068, 0.045308, 0.202822, 0.503903, 0.383421, 1.0, 1.0,
1.0, 1.0, 1.0, 1.0, 1.0, 0.006068, 0.045308, 0.202822, 1.0, 1.0, 1.0, 0.006068, 0.045308, 0.202822, 0.503903, 0.383421, 1.0, 1.0,
0.503903, 0.383421, 1.0, 1.0, 1.0, 1.0, 1.0] 1.0, 1.0, 1.0]
prim_factor = [ 1.0006253235944540e+01, 2.4169531573445120e+00, 7.9610924849766440e-01
3.0734305383061117e-01, 1.2929684417481876e-01, 3.0734305383061117e-01,
1.2929684417481876e-01, 2.1842769845268308e+00, 4.3649547399719840e-01,
1.8135965626177861e+00, 1.0006253235944540e+01, 2.4169531573445120e+00,
7.9610924849766440e-01, 3.0734305383061117e-01, 1.2929684417481876e-01,
3.0734305383061117e-01, 1.2929684417481876e-01, 2.1842769845268308e+00,
4.3649547399719840e-01, 1.8135965626177861e+00 ]
#+END_EXAMPLE #+END_EXAMPLE
** Data structure ** Data structure
@ -151,6 +161,7 @@ typedef struct qmckl_ao_basis_struct {
double * shell_factor; double * shell_factor;
double * exponent ; double * exponent ;
double * coefficient ; double * coefficient ;
double * prim_factor ;
bool provided; bool provided;
char type; char type;
} qmckl_ao_basis_struct; } qmckl_ao_basis_struct;
@ -174,6 +185,7 @@ 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_shell_factor (const qmckl_context context);
double* qmckl_get_ao_basis_exponent (const qmckl_context context); double* qmckl_get_ao_basis_exponent (const qmckl_context context);
double* qmckl_get_ao_basis_coefficient (const qmckl_context context); double* qmckl_get_ao_basis_coefficient (const qmckl_context context);
double* qmckl_get_ao_basis_prim_factor (const qmckl_context context);
#+end_src #+end_src
When all the data for the AOs have been provided, the following When all the data for the AOs have been provided, the following
@ -383,6 +395,25 @@ double* qmckl_get_ao_basis_coefficient (const qmckl_context context) {
} }
double* qmckl_get_ao_basis_prim_factor (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 << 8;
if ( (ctx->ao_basis.uninitialized & mask) != 0) {
return NULL;
}
assert (ctx->ao_basis.prim_factor != NULL);
return ctx->ao_basis.prim_factor;
}
bool qmckl_ao_basis_provided(const qmckl_context context) { bool qmckl_ao_basis_provided(const qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
@ -412,6 +443,7 @@ qmckl_exit_code qmckl_set_ao_basis_shell_prim_num (qmckl_context context, con
qmckl_exit_code qmckl_set_ao_basis_shell_factor (qmckl_context context, const double * shell_factor); 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_exponent (qmckl_context context, const double * exponent);
qmckl_exit_code qmckl_set_ao_basis_coefficient (qmckl_context context, const double * coefficient); qmckl_exit_code qmckl_set_ao_basis_coefficient (qmckl_context context, const double * coefficient);
qmckl_exit_code qmckl_set_ao_basis_prim_factor (qmckl_context context, const double * prim_factor);
#+end_src #+end_src
#+NAME:pre2 #+NAME:pre2
@ -789,6 +821,47 @@ qmckl_exit_code qmckl_set_ao_basis_coefficient(qmckl_context context, const dou
<<post2>> <<post2>>
} }
qmckl_exit_code qmckl_set_ao_basis_prim_factor(qmckl_context context, const double* prim_factor) {
<<pre2>>
int32_t mask = 1 << 7;
const int64_t prim_num = qmckl_get_ao_basis_prim_num(context);
if (prim_num == 0L) {
return qmckl_failwith( context,
QMCKL_FAILURE,
"qmckl_set_ao_basis_prim_factor",
"prim_num is not set");
}
if (ctx->ao_basis.prim_factor != NULL) {
qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.prim_factor);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, rc,
"qmckl_set_ao_basis_prim_factor",
NULL);
}
}
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = prim_num * sizeof(double);
double* new_array = (double*) qmckl_malloc(context, mem_info);
if (new_array == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_set_ao_basis_prim_factor",
NULL);
}
memcpy(new_array, prim_factor, mem_info.size);
ctx->ao_basis.prim_factor = new_array;
<<post2>>
}
#+end_src #+end_src
** TODO Fortran interfaces ** TODO Fortran interfaces

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@ -523,6 +523,345 @@ F 1
#+END_example #+END_example
#+begin_src c :tangle ../tests/chbrclf.h
#define chbrclf_shell_num 72
#define chbrclf_prim_num 297
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};
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,
0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 3, 3, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1,
2, 2, 2, 3, 3, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 3, 3};
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};
chbrclf_basis_shell_prim_num[chbrclf_shell_num] =
{10, 10, 1, 1, 1, 5, 1, 1, 1, 1, 1, 1, 1, 1, 5, 1, 1, 1, 1, 1, 1, 1, 1, 10,
10, 1, 1, 1, 5, 1, 1, 1, 1, 1, 1, 1, 1, 15, 15, 15, 1, 1, 1, 9, 9, 1, 1, 1,
1, 1, 1, 1, 1, 20, 20, 20, 20, 1, 1, 1, 13, 13, 13, 1, 1, 1, 8, 1, 1, 1, 1,
1};
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.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.};
chbrclf_basis_exponent[chbrclf_prim_num] =
{8.2360000000000000e+03, 1.2350000000000000e+03, 2.8080000000000001e+02,
7.9269999999999996e+01, 2.5590000000000000e+01, 8.9969999999999999e+00,
3.3190000000000000e+00, 9.0590000000000004e-01, 3.6430000000000001e-01,
1.2850000000000000e-01, 8.2360000000000000e+03, 1.2350000000000000e+03,
2.8080000000000001e+02, 7.9269999999999996e+01, 2.5590000000000000e+01,
8.9969999999999999e+00, 3.3190000000000000e+00, 9.0590000000000004e-01,
3.6430000000000001e-01, 1.2850000000000000e-01, 9.0590000000000004e-01,
1.2850000000000000e-01, 4.4019999999999997e-02, 1.8710000000000001e+01,
4.1330000000000000e+00, 1.2000000000000000e+00, 3.8269999999999998e-01,
1.2089999999999999e-01, 3.8269999999999998e-01, 1.2089999999999999e-01,
3.5690000000000000e-02, 1.0970000000000000e+00, 3.1800000000000000e-01,
1.0000000000000001e-01, 7.6100000000000001e-01, 2.6800000000000002e-01,
3.3869999999999997e+01, 5.0949999999999998e+00, 1.1590000000000000e+00,
3.2579999999999998e-01, 1.0270000000000000e-01, 3.2579999999999998e-01,
1.0270000000000000e-01, 2.5260000000000001e-02, 1.4070000000000000e+00,
3.8800000000000001e-01, 1.0199999999999999e-01, 1.0569999999999999e+00,
2.4700000000000000e-01, 1.9500000000000000e+04, 2.9230000000000000e+03,
6.6450000000000000e+02, 1.8750000000000000e+02, 6.0619999999999997e+01,
2.1420000000000002e+01, 7.9500000000000002e+00, 2.2570000000000001e+00,
8.8149999999999995e-01, 3.0409999999999998e-01, 1.9500000000000000e+04,
2.9230000000000000e+03, 6.6450000000000000e+02, 1.8750000000000000e+02,
6.0619999999999997e+01, 2.1420000000000002e+01, 7.9500000000000002e+00,
2.2570000000000001e+00, 8.8149999999999995e-01, 3.0409999999999998e-01,
2.2570000000000001e+00, 3.0409999999999998e-01, 9.1579999999999995e-02,
4.3880000000000003e+01, 9.9260000000000002e+00, 2.9300000000000002e+00,
9.1320000000000001e-01, 2.6719999999999999e-01, 9.1320000000000001e-01,
2.6719999999999999e-01, 7.3609999999999995e-02, 3.1070000000000002e+00,
8.5499999999999998e-01, 2.9199999999999998e-01, 1.9170000000000000e+00,
7.2399999999999998e-01, 4.5610000000000000e+05, 6.8330000000000000e+04,
1.5550000000000000e+04, 4.4050000000000000e+03, 1.4390000000000000e+03,
5.2039999999999998e+02, 2.0309999999999999e+02, 8.3959999999999994e+01,
3.6200000000000003e+01, 1.5830000000000000e+01, 6.3339999999999996e+00,
2.6940000000000000e+00, 9.7680000000000000e-01, 4.3130000000000002e-01,
1.6250000000000001e-01, 4.5610000000000000e+05, 6.8330000000000000e+04,
1.5550000000000000e+04, 4.4050000000000000e+03, 1.4390000000000000e+03,
5.2039999999999998e+02, 2.0309999999999999e+02, 8.3959999999999994e+01,
3.6200000000000003e+01, 1.5830000000000000e+01, 6.3339999999999996e+00,
2.6940000000000000e+00, 9.7680000000000000e-01, 4.3130000000000002e-01,
1.6250000000000001e-01, 4.5610000000000000e+05, 6.8330000000000000e+04,
1.5550000000000000e+04, 4.4050000000000000e+03, 1.4390000000000000e+03,
5.2039999999999998e+02, 2.0309999999999999e+02, 8.3959999999999994e+01,
3.6200000000000003e+01, 1.5830000000000000e+01, 6.3339999999999996e+00,
2.6940000000000000e+00, 9.7680000000000000e-01, 4.3130000000000002e-01,
1.6250000000000001e-01, 9.7680000000000000e-01, 1.6250000000000001e-01,
5.9100000000000000e-02, 6.6329999999999995e+02, 1.5680000000000001e+02,
4.9979999999999997e+01, 1.8420000000000002e+01, 7.2400000000000002e+00,
2.9220000000000002e+00, 1.0220000000000000e+00, 3.8179999999999997e-01,
1.3009999999999999e-01, 6.6329999999999995e+02, 1.5680000000000001e+02,
4.9979999999999997e+01, 1.8420000000000002e+01, 7.2400000000000002e+00,
2.9220000000000002e+00, 1.0220000000000000e+00, 3.8179999999999997e-01,
1.3009999999999999e-01, 1.0220000000000000e+00, 1.3009999999999999e-01,
4.1900000000000000e-02, 1.0460000000000000e+00, 3.4399999999999997e-01,
1.3500000000000001e-01, 7.0599999999999996e-01, 3.1200000000000000e-01,
1.0639000000000000e+07, 1.5934000000000000e+06, 3.6261000000000000e+05,
1.0270000000000000e+05, 3.3501000000000000e+04, 1.2093000000000000e+04,
4.7158999999999996e+03, 1.9555999999999999e+03, 8.5261000000000001e+02,
3.8767000000000002e+02, 1.8268000000000001e+02, 8.8245000000000005e+01,
3.9262999999999998e+01, 1.9234000000000002e+01, 9.4056999999999995e+00,
4.1600999999999999e+00, 1.8995000000000000e+00, 6.0472000000000004e-01,
3.0114000000000002e-01, 1.2515000000000001e-01, 1.0639000000000000e+07,
1.5934000000000000e+06, 3.6261000000000000e+05, 1.0270000000000000e+05,
3.3501000000000000e+04, 1.2093000000000000e+04, 4.7158999999999996e+03,
1.9555999999999999e+03, 8.5261000000000001e+02, 3.8767000000000002e+02,
1.8268000000000001e+02, 8.8245000000000005e+01, 3.9262999999999998e+01,
1.9234000000000002e+01, 9.4056999999999995e+00, 4.1600999999999999e+00,
1.8995000000000000e+00, 6.0472000000000004e-01, 3.0114000000000002e-01,
1.2515000000000001e-01, 1.0639000000000000e+07, 1.5934000000000000e+06,
3.6261000000000000e+05, 1.0270000000000000e+05, 3.3501000000000000e+04,
1.2093000000000000e+04, 4.7158999999999996e+03, 1.9555999999999999e+03,
8.5261000000000001e+02, 3.8767000000000002e+02, 1.8268000000000001e+02,
8.8245000000000005e+01, 3.9262999999999998e+01, 1.9234000000000002e+01,
9.4056999999999995e+00, 4.1600999999999999e+00, 1.8995000000000000e+00,
6.0472000000000004e-01, 3.0114000000000002e-01, 1.2515000000000001e-01,
1.0639000000000000e+07, 1.5934000000000000e+06, 3.6261000000000000e+05,
1.0270000000000000e+05, 3.3501000000000000e+04, 1.2093000000000000e+04,
4.7158999999999996e+03, 1.9555999999999999e+03, 8.5261000000000001e+02,
3.8767000000000002e+02, 1.8268000000000001e+02, 8.8245000000000005e+01,
3.9262999999999998e+01, 1.9234000000000002e+01, 9.4056999999999995e+00,
4.1600999999999999e+00, 1.8995000000000000e+00, 6.0472000000000004e-01,
3.0114000000000002e-01, 1.2515000000000001e-01, 6.0472000000000004e-01,
1.2515000000000001e-01, 4.5593000000000002e-02, 8.6765000000000000e+03,
2.0559000000000001e+03, 6.6623000000000002e+02, 2.5309999999999999e+02,
1.0612000000000000e+02, 4.7241999999999997e+01, 2.1824999999999999e+01,
9.9684000000000008e+00, 4.5171000000000001e+00, 1.9982000000000000e+00,
7.0987999999999996e-01, 2.8144999999999998e-01, 1.0204000000000001e-01,
8.6765000000000000e+03, 2.0559000000000001e+03, 6.6623000000000002e+02,
2.5309999999999999e+02, 1.0612000000000000e+02, 4.7241999999999997e+01,
2.1824999999999999e+01, 9.9684000000000008e+00, 4.5171000000000001e+00,
1.9982000000000000e+00, 7.0987999999999996e-01, 2.8144999999999998e-01,
1.0204000000000001e-01, 8.6765000000000000e+03, 2.0559000000000001e+03,
6.6623000000000002e+02, 2.5309999999999999e+02, 1.0612000000000000e+02,
4.7241999999999997e+01, 2.1824999999999999e+01, 9.9684000000000008e+00,
4.5171000000000001e+00, 1.9982000000000000e+00, 7.0987999999999996e-01,
2.8144999999999998e-01, 1.0204000000000001e-01, 7.0987999999999996e-01,
1.0204000000000001e-01, 3.5142000000000000e-02, 4.0382999999999998e+02,
1.2117000000000000e+02, 4.6344999999999999e+01, 1.9721000000000000e+01,
8.8623999999999992e+00, 3.9962000000000000e+00, 1.7636000000000001e+00,
7.0618999999999998e-01, 7.0618999999999998e-01, 2.6390000000000002e-01,
1.0470000000000000e-01, 5.5149999999999999e-01, 2.5800000000000001e-01};
chbrclf_basis_coefficient[chbrclf_prim_num] =
{5.3100000000000000e-04, 4.1079999999999997e-03, 2.1087000000000002e-02,
8.1852999999999995e-02, 2.3481700000000000e-01, 4.3440099999999998e-01,
3.4612900000000002e-01, 3.9378000000000003e-02, -8.9829999999999997e-03,
2.3850000000000000e-03, -1.1300000000000000e-04, -8.7799999999999998e-04,
-4.5399999999999998e-03, -1.8133000000000000e-02, -5.5759999999999997e-02,
-1.2689500000000001e-01, -1.7035200000000000e-01, 1.4038200000000001e-01,
5.9868399999999999e-01, 3.9538899999999999e-01, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.4031000000000000e-02,
8.6865999999999999e-02, 2.9021599999999997e-01, 5.0100800000000001e-01,
3.4340599999999999e-01, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
6.0679999999999996e-03, 4.5308000000000001e-02, 2.0282200000000000e-01,
5.0390299999999999e-01, 3.8342100000000001e-01, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 5.0699999999999996e-04, 3.9230000000000003e-03,
2.0199999999999999e-02, 7.9009999999999997e-02, 2.3043900000000000e-01,
4.3287199999999998e-01, 3.4996400000000000e-01, 4.3233000000000001e-02,
-7.8919999999999997e-03, 2.3839999999999998e-03, -1.1700000000000000e-04,
-9.1200000000000005e-04, -4.7169999999999998e-03, -1.9085999999999999e-02,
-5.9655000000000000e-02, -1.4001000000000000e-01, -1.7678199999999999e-01,
1.7162500000000000e-01, 6.0504300000000000e-01, 3.6951200000000001e-01,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.6664999999999999e-02, 1.0447200000000000e-01, 3.1725999999999999e-01,
4.8734300000000003e-01, 3.3460400000000001e-01, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 4.9296999999999999e-05, 3.8302900000000001e-04,
2.0085400000000001e-03, 8.3855800000000001e-03, 2.9470300000000001e-02,
8.7832499999999994e-02, 2.1147299999999999e-01, 3.6536400000000002e-01,
3.4088400000000002e-01, 1.0213300000000000e-01, 3.1167500000000002e-03,
1.0575100000000000e-03, -3.7800000000000003e-04, 1.5613600000000000e-04,
-5.1412600000000003e-05, -1.3830400000000001e-05, -1.0727900000000000e-04,
-5.6508299999999997e-04, -2.3613499999999999e-03, -8.4588600000000003e-03,
-2.5963799999999999e-02, -6.8636199999999994e-02, -1.4187400000000000e-01,
-1.9931900000000000e-01, -1.9566199999999999e-02, 4.9974099999999999e-01,
5.6373600000000001e-01, 7.9032500000000006e-02, -8.3509099999999996e-03,
2.3245599999999998e-03, 4.1854599999999997e-06, 3.2439500000000000e-05,
1.7110500000000001e-04, 7.1417599999999996e-04, 2.5670500000000000e-03,
7.8855200000000000e-03, 2.1086700000000000e-02, 4.4226399999999999e-02,
6.5167000000000003e-02, 6.0301199999999999e-03, -2.0649500000000001e-01,
-4.0587099999999998e-01, 7.5955800000000004e-02, 7.2566100000000000e-01,
3.9442300000000002e-01, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 2.4044800000000001e-03, 1.9214800000000001e-02,
8.8509699999999997e-02, 2.5602000000000003e-01, 4.3692700000000001e-01,
3.5033399999999998e-01, 5.8549499999999997e-02, -4.5842299999999999e-03,
2.2696999999999999e-03, -6.5214500000000003e-04, -5.1944499999999998e-03,
-2.4693799999999998e-02, -7.2816699999999998e-02, -1.3403000000000001e-01,
-9.4774200000000003e-02, 2.6228899999999999e-01, 5.6466700000000003e-01,
3.4125000000000000e-01, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
5.9000000000000003e-06, 4.6100000000000002e-05, 2.4220000000000001e-04,
1.0226000000000000e-03, 3.7112999999999998e-03, 1.1978500000000000e-02,
3.4692700000000000e-02, 8.9123900000000006e-02, 1.9345570000000001e-01,
3.2090190000000002e-01, 3.2992329999999997e-01, 1.4941209999999999e-01,
1.4993800000000000e-02, -9.1650000000000000e-04, 4.3800000000000002e-04,
-2.3980000000000000e-04, 7.3600000000000000e-05, -3.6699999999999998e-05,
2.3900000000000002e-05, -5.5999999999999997e-06, -1.9000000000000000e-06,
-1.4500000000000000e-05, -7.6100000000000007e-05, -3.2100000000000000e-04,
-1.1708999999999999e-03, -3.7967999999999999e-03, -1.1230700000000000e-02,
-2.9927700000000002e-02, -7.1270600000000003e-02, -1.4031360000000001e-01,
-2.0307629999999999e-01, -9.6098500000000003e-02, 3.5580859999999997e-01,
5.9217920000000002e-01, 2.2159770000000001e-01, 1.3764800000000001e-02,
8.3949999999999997e-04, -4.5099999999999998e-05, -8.4999999999999999e-06,
-1.2400000000000000e-05, 6.9999999999999997e-07, 5.6999999999999996e-06,
3.0300000000000001e-05, 1.2750000000000001e-04, 4.6589999999999999e-04,
1.5096000000000000e-03, 4.4852000000000000e-03, 1.1983499999999999e-02,
2.8957100000000000e-02, 5.8156600000000003e-02, 8.8813299999999998e-02,
4.4524399999999999e-02, -2.0603869999999999e-01, -5.1270170000000004e-01,
-1.5093490000000001e-01, 6.7892030000000003e-01, 5.8176969999999995e-01,
4.6755499999999998e-02, -1.1182500000000000e-02, 2.4402000000000000e-03,
-1.9999999999999999e-07, -1.7999999999999999e-06, -9.3000000000000007e-06,
-3.9100000000000002e-05, -1.4280000000000000e-04, -4.6279999999999997e-04,
-1.3749999999999999e-03, -3.6784000000000001e-03, -8.8981000000000008e-03,
-1.7952900000000001e-02, -2.7573199999999999e-02, -1.4095300000000000e-02,
6.7256099999999999e-02, 1.7669280000000001e-01, 5.2886099999999998e-02,
-3.0759550000000002e-01, -4.7006579999999998e-01, 2.5587610000000000e-01,
6.9803409999999999e-01, 2.9672559999999998e-01, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 4.3570000000000002e-04,
3.7815000000000001e-03, 2.0478199999999998e-02, 7.9283400000000004e-02,
2.1784729999999999e-01, 3.8785849999999999e-01, 3.5943500000000000e-01,
1.1219949999999999e-01, 4.3873999999999996e-03, 1.7809000000000000e-03,
-4.5760000000000001e-04, 2.1220000000000001e-04, -7.3399999999999995e-05,
-1.7479999999999999e-04, -1.5263000000000000e-03, -8.3399000000000008e-03,
-3.3220300000000001e-02, -9.5418000000000003e-02, -1.8240260000000000e-01,
-1.5583079999999999e-01, 1.8678990000000001e-01, 5.4277330000000001e-01,
3.8733089999999998e-01, 4.5306899999999997e-02, -4.3784000000000002e-03,
1.8110999999999999e-03, 4.5099999999999998e-05, 3.9639999999999999e-04,
2.1554999999999999e-03, 8.6719999999999992e-03, 2.4868000000000001e-02,
4.8547199999999999e-02, 3.9615600000000001e-02, -6.0574900000000001e-02,
-1.8716990000000000e-01, -1.3777570000000000e-01, 2.9280210000000001e-01,
5.7608959999999998e-01, 3.0786170000000002e-01, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.4732000000000000e-03,
1.2672500000000000e-02, 5.8045100000000002e-02, 1.7051030000000000e-01,
3.1859579999999998e-01, 3.8450230000000002e-01, 2.7377370000000001e-01,
7.4396699999999996e-02, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00};
chbrclf_basis_prim_factor[chbrclf_prim_num] =
{6.1616545431994848e+02, 1.4847738511079908e+02, 4.8888635917437597e+01,
1.8933972232608955e+01, 8.1089160941724145e+00, 3.7024003863155635e+00,
1.7525302846177560e+00, 6.6179013183966806e-01, 3.3419848027174592e-01,
1.5296336817449557e-01, 6.1616545431994848e+02, 1.4847738511079908e+02,
4.8888635917437597e+01, 1.8933972232608955e+01, 8.1089160941724145e+00,
3.7024003863155635e+00, 1.7525302846177560e+00, 6.6179013183966806e-01,
3.3419848027174592e-01, 1.5296336817449557e-01, 6.6179013183966806e-01,
1.5296336817449557e-01, 6.8493225861981921e-02, 5.5466699238441954e+01,
8.3998560685400019e+00, 1.7902622143452276e+00, 4.2905519588435126e-01,
1.0161854305479753e-01, 4.2905519588435126e-01, 1.0161854305479753e-01,
2.2111758010684022e-02, 1.9354014159719681e+00, 2.2164447815916102e-01,
2.9269105913429974e-02, 7.9628755341813429e-01, 7.6077763383300537e-02,
1.0006253235944540e+01, 2.4169531573445120e+00, 7.9610924849766440e-01,
3.0734305383061117e-01, 1.2929684417481876e-01, 3.0734305383061117e-01,
1.2929684417481876e-01, 4.5158041868216925e-02, 2.1842769845268308e+00,
4.3649547399719840e-01, 8.2165651391863506e-02, 1.8135965626177861e+00,
1.4243906834168285e-01, 1.1760777961352585e+03, 2.8332291650568584e+02,
9.3278452222064189e+01, 3.6112790320330610e+01, 1.5483603491420400e+01,
7.0961811262237955e+00, 3.3743135718917610e+00, 1.3123774561862465e+00,
6.4837584903810197e-01, 2.9185854115641796e-01, 1.1760777961352585e+03,
2.8332291650568584e+02, 9.3278452222064189e+01, 3.6112790320330610e+01,
1.5483603491420400e+01, 7.0961811262237955e+00, 3.3743135718917610e+00,
1.3123774561862465e+00, 6.4837584903810197e-01, 2.9185854115641796e-01,
1.3123774561862465e+00, 2.9185854115641796e-01, 1.1864804090515012e-01,
1.6098053319659394e+02, 2.5113539500925100e+01, 5.4641751683240054e+00,
1.2724697488890255e+00, 2.7383291850797253e-01, 1.2724697488890255e+00,
2.7383291850797253e-01, 5.4652635549581594e-02, 1.1967588544907814e+01,
1.2512674783228661e+00, 1.9091033786232964e-01, 6.3658177914201666e+00,
7.1181350527019893e-01, 1.2508497509090121e+04, 3.0120949486045815e+03,
9.9244828879919498e+02, 3.8536256746518035e+02, 1.6651589181438584e+02,
7.7653861740552273e+01, 3.8343569039456206e+01, 1.9768076572700657e+01,
1.0518202315565855e+01, 5.6561481770276556e+00, 2.8455658258813377e+00,
1.4986778401686554e+00, 7.0026807980299932e-01, 3.7931034358525295e-01,
1.8241061862759339e-01, 1.2508497509090121e+04, 3.0120949486045815e+03,
9.9244828879919498e+02, 3.8536256746518035e+02, 1.6651589181438584e+02,
7.7653861740552273e+01, 3.8343569039456206e+01, 1.9768076572700657e+01,
1.0518202315565855e+01, 5.6561481770276556e+00, 2.8455658258813377e+00,
1.4986778401686554e+00, 7.0026807980299932e-01, 3.7931034358525295e-01,
1.8241061862759339e-01, 1.2508497509090121e+04, 3.0120949486045815e+03,
9.9244828879919498e+02, 3.8536256746518035e+02, 1.6651589181438584e+02,
7.7653861740552273e+01, 3.8343569039456206e+01, 1.9768076572700657e+01,
1.0518202315565855e+01, 5.6561481770276556e+00, 2.8455658258813377e+00,
1.4986778401686554e+00, 7.0026807980299932e-01, 3.7931034358525295e-01,
1.8241061862759339e-01, 7.0026807980299932e-01, 1.8241061862759339e-01,
8.5428091252337218e-02, 4.7981915824835833e+03, 7.9090197643220097e+02,
1.8942417420993877e+02, 5.4394140688380837e+01, 1.6928298001679121e+01,
5.4455324755334713e+00, 1.4647169510384077e+00, 4.2779429930932966e-01,
1.1137474138247395e-01, 4.7981915824835833e+03, 7.9090197643220097e+02,
1.8942417420993877e+02, 5.4394140688380837e+01, 1.6928298001679121e+01,
5.4455324755334713e+00, 1.4647169510384077e+00, 4.2779429930932966e-01,
1.1137474138247395e-01, 1.4647169510384077e+00, 1.1137474138247395e-01,
2.7021385701525968e-02, 1.7806964960637739e+00, 2.5432363995130330e-01,
4.9487276238674341e-02, 6.7261264398159915e-01, 1.0710316041250582e-01,
1.3276564169936487e+05, 3.1963453883259335e+04, 1.0531492549479324e+04,
4.0887252186430137e+03, 1.7648322054568350e+03, 8.2188420053589937e+02,
4.0558653897685440e+02, 2.0958978573126603e+02, 1.1245348234327012e+02,
6.2266827352587455e+01, 3.5414274108483511e+01, 2.0520014948183928e+01,
1.1178864762092555e+01, 6.5457935075374944e+00, 3.8278369835025656e+00,
2.0760505305870112e+00, 1.1531599898261422e+00, 4.8873770086696849e-01,
2.8972530369835303e-01, 1.4996269365355971e-01, 1.3276564169936487e+05,
3.1963453883259335e+04, 1.0531492549479324e+04, 4.0887252186430137e+03,
1.7648322054568350e+03, 8.2188420053589937e+02, 4.0558653897685440e+02,
2.0958978573126603e+02, 1.1245348234327012e+02, 6.2266827352587455e+01,
3.5414274108483511e+01, 2.0520014948183928e+01, 1.1178864762092555e+01,
6.5457935075374944e+00, 3.8278369835025656e+00, 2.0760505305870112e+00,
1.1531599898261422e+00, 4.8873770086696849e-01, 2.8972530369835303e-01,
1.4996269365355971e-01, 1.3276564169936487e+05, 3.1963453883259335e+04,
1.0531492549479324e+04, 4.0887252186430137e+03, 1.7648322054568350e+03,
8.2188420053589937e+02, 4.0558653897685440e+02, 2.0958978573126603e+02,
1.1245348234327012e+02, 6.2266827352587455e+01, 3.5414274108483511e+01,
2.0520014948183928e+01, 1.1178864762092555e+01, 6.5457935075374944e+00,
3.8278369835025656e+00, 2.0760505305870112e+00, 1.1531599898261422e+00,
4.8873770086696849e-01, 2.8972530369835303e-01, 1.4996269365355971e-01,
1.3276564169936487e+05, 3.1963453883259335e+04, 1.0531492549479324e+04,
4.0887252186430137e+03, 1.7648322054568350e+03, 8.2188420053589937e+02,
4.0558653897685440e+02, 2.0958978573126603e+02, 1.1245348234327012e+02,
6.2266827352587455e+01, 3.5414274108483511e+01, 2.0520014948183928e+01,
1.1178864762092555e+01, 6.5457935075374944e+00, 3.8278369835025656e+00,
2.0760505305870112e+00, 1.1531599898261422e+00, 4.8873770086696849e-01,
2.8972530369835303e-01, 1.4996269365355971e-01, 4.8873770086696849e-01,
1.4996269365355971e-01, 7.0320786489653203e-02, 1.1936329579215313e+05,
1.9732975244933248e+04, 4.8247000542937221e+03, 1.4389816948051262e+03,
4.8549709936386239e+02, 1.7654297142185436e+02, 6.7240804881705529e+01,
2.5247705079657806e+01, 9.3867385006594475e+00, 3.3864040992879496e+00,
9.2879798315626561e-01, 2.9220769881703862e-01, 8.2205930646140513e-02,
1.1936329579215313e+05, 1.9732975244933248e+04, 4.8247000542937221e+03,
1.4389816948051262e+03, 4.8549709936386239e+02, 1.7654297142185436e+02,
6.7240804881705529e+01, 2.5247705079657806e+01, 9.3867385006594475e+00,
3.3864040992879496e+00, 9.2879798315626561e-01, 2.9220769881703862e-01,
8.2205930646140513e-02, 1.1936329579215313e+05, 1.9732975244933248e+04,
4.8247000542937221e+03, 1.4389816948051262e+03, 4.8549709936386239e+02,
1.7654297142185436e+02, 6.7240804881705529e+01, 2.5247705079657806e+01,
9.3867385006594475e+00, 3.3864040992879496e+00, 9.2879798315626561e-01,
2.9220769881703862e-01, 8.2205930646140513e-02, 9.2879798315626561e-01,
8.2205930646140513e-02, 2.1688183591227813e-02, 5.9876577632594533e+04,
7.2836806319891484e+03, 1.3549226646722386e+03, 3.0376315094739988e+02,
7.4924579607137730e+01, 1.8590543353806009e+01, 4.4423176930919421e+00,
8.9541051939952665e-01, 8.9541051939952665e-01, 1.5992942988584680e-01,
3.1718756222897104e-02, 3.8586186799894789e-01, 6.9839124768946298e-02};
#+end_src
** TODO Molecular orbitals
** Electron coordinates ** Electron coordinates
Electron coordinates are stored in atomic units in normal format. Electron coordinates are stored in atomic units in normal format.