mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-06-14 01:05:41 +02:00
Added ~ao_ang_mom~ and ~ao_nucl~
This commit is contained in:
parent
3f33db6887
commit
4241461a20
126
org/qmckl_ao.org
126
org/qmckl_ao.org
|
|
@ -122,25 +122,38 @@ int main() {
|
|||
when initializing the library:
|
||||
|
||||
#+NAME: constant_data
|
||||
|---------------------+----------------------+----------------------------------------------------------------------|
|
||||
| Variable | Type | Description |
|
||||
|---------------------+----------------------+----------------------------------------------------------------------|
|
||||
| ~type~ | ~char~ | Gaussian (~'G'~) or Slater (~'S'~) |
|
||||
| ~shell_num~ | ~int64_t~ | Number of shells |
|
||||
| ~prim_num~ | ~int64_t~ | Total number of primitives |
|
||||
| ~nucleus_index~ | ~int64_t[nucl_num]~ | Index of the first shell of each nucleus |
|
||||
| ~nucleus_shell_num~ | ~int64_t[nucl_num]~ | Number of shells per nucleus |
|
||||
| ~shell_ang_mom~ | ~int32_t[shell_num]~ | Angular momentum of each shell |
|
||||
| ~shell_prim_num~ | ~int64_t[shell_num]~ | Number of primitives in each shell |
|
||||
| ~shell_prim_index~ | ~int64_t[shell_num]~ | Address of the first primitive of each shell in the ~EXPONENT~ array |
|
||||
| ~shell_factor~ | ~double[shell_num]~ | Normalization factor for each shell |
|
||||
| ~exponent~ | ~double[prim_num]~ | Array of exponents |
|
||||
| ~coefficient~ | ~double[prim_num]~ | Array of coefficients |
|
||||
| ~prim_factor~ | ~double[prim_num]~ | Normalization factors of the primtives |
|
||||
| ~ao_num~ | ~int64_t~ | Number of AOs |
|
||||
| ~ao_cartesian~ | ~bool~ | If true, use polynomials. Otherwise, use spherical harmonics |
|
||||
| ~ao_factor~ | ~double[ao_num]~ | Normalization factor of the AO |
|
||||
|---------------------+----------------------+----------------------------------------------------------------------|
|
||||
|---------------------------+-----------------------+----------------------------------------------------------------------|
|
||||
| Variable | Type | Description |
|
||||
|---------------------------+-----------------------+----------------------------------------------------------------------|
|
||||
| ~type~ | ~char~ | Gaussian (~'G'~) or Slater (~'S'~) |
|
||||
| ~shell_num~ | ~int64_t~ | Number of shells |
|
||||
| ~prim_num~ | ~int64_t~ | Total number of primitives |
|
||||
| ~nucleus_index~ | ~int64_t[nucl_num]~ | Index of the first shell of each nucleus |
|
||||
| ~nucleus_shell_num~ | ~int64_t[nucl_num]~ | Number of shells per nucleus |
|
||||
| ~shell_ang_mom~ | ~int32_t[shell_num]~ | Angular momentum of each shell |
|
||||
| ~shell_prim_num~ | ~int64_t[shell_num]~ | Number of primitives in each shell |
|
||||
| ~shell_prim_index~ | ~int64_t[shell_num]~ | Address of the first primitive of each shell in the ~EXPONENT~ array |
|
||||
| ~shell_factor~ | ~double[shell_num]~ | Normalization factor for each shell |
|
||||
| ~exponent~ | ~double[prim_num]~ | Array of exponents |
|
||||
| ~coefficient~ | ~double[prim_num]~ | Array of coefficients |
|
||||
| ~prim_factor~ | ~double[prim_num]~ | Normalization factors of the primtives |
|
||||
| ~ao_num~ | ~int64_t~ | Number of AOs |
|
||||
| ~ao_cartesian~ | ~bool~ | If true, use polynomials. Otherwise, use spherical harmonics |
|
||||
| ~ao_factor~ | ~double[ao_num]~ | Normalization factor of the AO |
|
||||
|---------------------------+-----------------------+----------------------------------------------------------------------|
|
||||
|
||||
The following data is computed when the basis is finalized:
|
||||
|
||||
|---------------------------+-----------------------+----------------------------------------------------------------------|
|
||||
| Variable | Type | Description |
|
||||
|---------------------------+-----------------------+----------------------------------------------------------------------|
|
||||
| ~nucleus_prim_index~ | ~int64_t[nucl_num+1]~ | Index of the first primitive of each nucleus |
|
||||
| ~nucleus_max_ang_mom~ | ~int32_t[nucl_num]~ | Maximum angular momentum of each nucleus |
|
||||
| ~coefficient_normalized~~ | ~double[prim_num]~ | Normalized array of coefficients |
|
||||
| ~ao_ang_mom~ | ~int32_t[ao_num]~ | Angular momentum of the shell to which the AO belongs |
|
||||
| ~ao_nucl~ | ~int64_t[ao_num]~ | Nucleus on which the AO is centered |
|
||||
| ~nucleus_range~ | ~double[nucl_num]~ | Distance beyond which all AOs are zero |
|
||||
|---------------------------+-----------------------+----------------------------------------------------------------------|
|
||||
|
||||
For H_2 with the following basis set,
|
||||
|
||||
|
|
@ -289,6 +302,8 @@ typedef struct qmckl_ao_basis_struct {
|
|||
double * restrict coefficient;
|
||||
double * restrict prim_factor;
|
||||
double * restrict ao_factor;
|
||||
int64_t * restrict ao_nucl;
|
||||
int32_t * restrict ao_ang_mom;
|
||||
|
||||
int64_t * restrict nucleus_prim_index;
|
||||
double * restrict coefficient_normalized;
|
||||
|
|
@ -2569,6 +2584,49 @@ qmckl_exit_code qmckl_finalize_basis(qmckl_context context) {
|
|||
ctx->ao_basis.nucleus_prim_index[nucl_num] = ctx->ao_basis.prim_num;
|
||||
}
|
||||
|
||||
/* ao_ang_mom */
|
||||
{
|
||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||
mem_info.size = ctx->ao_basis.ao_num * sizeof(int64_t);
|
||||
|
||||
ctx->ao_basis.ao_ang_mom = (int32_t*) qmckl_malloc(context, mem_info);
|
||||
|
||||
if (ctx->ao_basis.ao_ang_mom == NULL) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_ALLOCATION_FAILED,
|
||||
"ao_basis.ao_ang_mom",
|
||||
NULL);
|
||||
}
|
||||
|
||||
ctx->ao_basis.ao_nucl = (int64_t*) qmckl_malloc(context, mem_info);
|
||||
|
||||
if (ctx->ao_basis.ao_ang_mom == NULL) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_ALLOCATION_FAILED,
|
||||
"ao_basis.ao_nucl",
|
||||
NULL);
|
||||
}
|
||||
|
||||
int64_t ao_idx = 0;
|
||||
for (int64_t inucl=0 ; inucl<nucl_num ; ++inucl) {
|
||||
const int64_t ishell_start = ctx->ao_basis.nucleus_index[inucl];
|
||||
const int64_t ishell_end = ctx->ao_basis.nucleus_index[inucl] + ctx->ao_basis.nucleus_shell_num[inucl];
|
||||
for (int64_t ishell = ishell_start ; ishell < ishell_end ; ++ishell) {
|
||||
const int l = ctx->ao_basis.shell_ang_mom[ishell];
|
||||
const int mmax = l*(l+1)*(l+2)/6;
|
||||
const int64_t iprim_start = ctx->ao_basis.shell_prim_index[ishell];
|
||||
const int64_t iprim_end = ctx->ao_basis.shell_prim_index[ishell] + ctx->ao_basis.shell_prim_num[ishell];
|
||||
for (int64_t iprim = iprim_start ; iprim < iprim_end ; ++iprim) {
|
||||
for (int m=0 ; m < mmax ; m++) {
|
||||
ctx->ao_basis.ao_ang_mom[ao_idx] = l;
|
||||
ctx->ao_basis.ao_nucl[ao_idx] = inucl;
|
||||
++ao_idx;
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
/* Normalize coefficients */
|
||||
{
|
||||
|
|
@ -3814,36 +3872,6 @@ print ( "[7][4][26] : %e"% lf(a,x,y))
|
|||
|
||||
#+end_src
|
||||
|
||||
*** Ideas for improvement :noexport:
|
||||
|
||||
#+begin_src c
|
||||
// j : electrons
|
||||
// l : primitives
|
||||
|
||||
k=0;
|
||||
for (j=0 ; j<point_num ; ++j) {
|
||||
for (i=0 ; i<nucl_num ; ++i) {
|
||||
|
||||
r2 = nucl_point_dist[i][j];
|
||||
|
||||
if (r2 < nucl_radius2[i]) {
|
||||
|
||||
for (l=0 ; l<prim_num ; ++l) {
|
||||
tmp[k].i = i;
|
||||
tmp[k].j = j;
|
||||
tmp[k].m = m;
|
||||
tmp[k].ar2 = -expo[l] *r2;
|
||||
++k;
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// sort(tmp) in increasing ar2;
|
||||
// Identify first ar2 above numerical accuracy threshold
|
||||
// Compute vectorized exponentials on significant values
|
||||
#+end_src
|
||||
|
||||
** Computation of shells
|
||||
:PROPERTIES:
|
||||
:Name: qmckl_compute_ao_basis_shell_gaussian_vgl
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user