mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-12-22 20:36:01 +01:00
Added qmckl_mo_basis_select_mo
This commit is contained in:
parent
d5289057cd
commit
5666b52d92
165
org/qmckl_mo.org
165
org/qmckl_mo.org
@ -254,6 +254,15 @@ qmckl_exit_code qmckl_finalize_mo_basis(qmckl_context context) {
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
if (ctx->mo_basis.coefficient_t != NULL) {
|
||||
qmckl_exit_code rc = qmckl_free(context, ctx->mo_basis.coefficient_t);
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return qmckl_failwith( context, rc,
|
||||
"qmckl_finalize_mo_basis",
|
||||
NULL);
|
||||
}
|
||||
}
|
||||
|
||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||
mem_info.size = ctx->ao_basis.ao_num * ctx->mo_basis.mo_num * sizeof(double);
|
||||
double* new_array = (double*) qmckl_malloc(context, mem_info);
|
||||
@ -266,15 +275,6 @@ qmckl_exit_code qmckl_finalize_mo_basis(qmckl_context context) {
|
||||
|
||||
assert (ctx->mo_basis.coefficient != NULL);
|
||||
|
||||
if (ctx->mo_basis.coefficient_t != NULL) {
|
||||
qmckl_exit_code rc = qmckl_free(context, ctx->mo_basis.coefficient);
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return qmckl_failwith( context, rc,
|
||||
"qmckl_finalize_mo_basis",
|
||||
NULL);
|
||||
}
|
||||
}
|
||||
|
||||
for (int64_t i=0 ; i<ctx->ao_basis.ao_num ; ++i) {
|
||||
for (int64_t j=0 ; j<ctx->mo_basis.mo_num ; ++j) {
|
||||
new_array[i*ctx->mo_basis.mo_num + j] = ctx->mo_basis.coefficient[j*ctx->ao_basis.ao_num + i];
|
||||
@ -282,8 +282,23 @@ qmckl_exit_code qmckl_finalize_mo_basis(qmckl_context context) {
|
||||
}
|
||||
|
||||
ctx->mo_basis.coefficient_t = new_array;
|
||||
qmckl_exit_code rc = QMCKL_SUCCESS;
|
||||
return rc;
|
||||
|
||||
qmckl_exit_code rc;
|
||||
if (ctx->mo_basis.mo_vgl != NULL) {
|
||||
rc = qmckl_free(context, ctx->mo_basis.mo_vgl);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
ctx->mo_basis.mo_vgl = NULL;
|
||||
ctx->mo_basis.mo_vgl_date = 0;
|
||||
}
|
||||
|
||||
if (ctx->mo_basis.mo_value != NULL) {
|
||||
rc = qmckl_free(context, ctx->mo_basis.mo_value);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
ctx->mo_basis.mo_value = NULL;
|
||||
ctx->mo_basis.mo_value_date = 0;
|
||||
}
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
}
|
||||
#+end_src
|
||||
|
||||
@ -403,7 +418,6 @@ bool qmckl_mo_basis_provided(const qmckl_context context) {
|
||||
|
||||
#+end_src
|
||||
|
||||
|
||||
*** Fortran interfaces
|
||||
|
||||
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
|
||||
@ -432,6 +446,105 @@ end interface
|
||||
|
||||
#+end_src
|
||||
|
||||
** Update
|
||||
|
||||
Useless MOs can be removed, for instance virtual MOs in a single
|
||||
determinant calculation.
|
||||
|
||||
To select a subset of MOs that will be kept, create an array of
|
||||
integers of size =mo_num=. If the integer is zero, the MO is dropped,
|
||||
otherwise it is kept.
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_func)
|
||||
bool qmckl_mo_basis_select_mo (const qmckl_context context,
|
||||
const int32_t* keep,
|
||||
const int64_t size_max);
|
||||
#+end_src
|
||||
|
||||
#+begin_src c :comments org :tangle (eval c) :exports none
|
||||
bool qmckl_mo_basis_select_mo (const qmckl_context context,
|
||||
const int32_t* keep,
|
||||
const int64_t size_max)
|
||||
{
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_CONTEXT,
|
||||
"qmckl_get_mo_basis_select_mo",
|
||||
NULL);
|
||||
}
|
||||
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
if ( !(qmckl_mo_basis_provided(context)) ) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
"qmckl_get_mo_basis_select_mo",
|
||||
NULL);
|
||||
}
|
||||
|
||||
if (keep == NULL) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_2,
|
||||
"qmckl_get_mo_basis_select_mo",
|
||||
"NULL pointer");
|
||||
}
|
||||
|
||||
const int64_t mo_num = ctx->mo_basis.mo_num;
|
||||
const int64_t ao_num = ctx->ao_basis.ao_num;
|
||||
|
||||
if (size_max < mo_num) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_ARG_3,
|
||||
"qmckl_get_mo_basis_select_mo",
|
||||
"Array too small: expected mo_num.");
|
||||
}
|
||||
|
||||
int64_t mo_num_new = 0;
|
||||
for (int64_t i=0 ; i<mo_num ; ++i) {
|
||||
if (keep[i] != 0) ++mo_num_new;
|
||||
}
|
||||
|
||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||
mem_info.size = ao_num * mo_num_new * sizeof(double);
|
||||
double* restrict coefficient = (double*) qmckl_malloc(context, mem_info);
|
||||
|
||||
int64_t k = 0;
|
||||
for (int64_t i=0 ; i<mo_num ; ++i) {
|
||||
if (keep[i] != 0) {
|
||||
memcpy(&(coefficient[k*ao_num]), &(ctx->mo_basis.coefficient[i*ao_num]), ao_num*sizeof(double));
|
||||
++k;
|
||||
}
|
||||
}
|
||||
|
||||
qmckl_exit_code rc = qmckl_free(context, ctx->mo_basis.coefficient);
|
||||
if (rc != QMCKL_SUCCESS) return rc;
|
||||
|
||||
ctx->mo_basis.coefficient = coefficient;
|
||||
ctx->mo_basis.mo_num = mo_num_new;
|
||||
|
||||
rc = qmckl_finalize_mo_basis(context);
|
||||
return rc;
|
||||
}
|
||||
|
||||
#+end_src
|
||||
|
||||
*** Fortran interface
|
||||
|
||||
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
|
||||
interface
|
||||
integer(c_int32_t) function qmckl_mo_basis_select_mo (context, &
|
||||
keep, size_max) bind(C)
|
||||
use, intrinsic :: iso_c_binding
|
||||
import
|
||||
implicit none
|
||||
integer (c_int64_t) , intent(in), value :: context
|
||||
integer (c_int32_t) , intent(in) :: keep(size_max)
|
||||
integer (c_int64_t) , intent(in), value :: size_max
|
||||
end function qmckl_mo_basis_select_mo
|
||||
end interface
|
||||
#+end_src
|
||||
|
||||
* Computation
|
||||
|
||||
** Computation of MOs: values only
|
||||
@ -1605,7 +1718,7 @@ rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0]),
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
/* Set up MO data */
|
||||
const int64_t mo_num = chbrclf_mo_num;
|
||||
int64_t mo_num = chbrclf_mo_num;
|
||||
rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
@ -1701,6 +1814,32 @@ printf(" mo_vgl mo_vgl[1][26][223] %25.15e\n", mo_vgl[2][1][3]);
|
||||
printf(" mo_vgl mo_vgl[0][26][224] %25.15e\n", mo_vgl[2][0][3]);
|
||||
printf(" mo_vgl mo_vgl[1][26][224] %25.15e\n", mo_vgl[2][1][3]);
|
||||
printf("\n");
|
||||
|
||||
|
||||
/* Check selection of MOs */
|
||||
|
||||
int32_t keep[mo_num];
|
||||
for (int i=0 ; i<mo_num ; ++i) {
|
||||
keep[i] = 0;
|
||||
}
|
||||
keep[2] = 1;
|
||||
keep[5] = 1;
|
||||
|
||||
rc = qmckl_mo_basis_select_mo(context, &(keep[0]), mo_num);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_get_mo_basis_mo_num(context, &mo_num);
|
||||
printf(" mo_num: %ld\n", mo_num);
|
||||
assert(mo_num == 2);
|
||||
|
||||
double mo_coefficient_new[mo_num][ao_num];
|
||||
rc = qmckl_get_mo_basis_coefficient (context, &(mo_coefficient_new[0][0]), mo_num*ao_num);
|
||||
for (int i=0 ; i<ao_num ; ++i) {
|
||||
assert(mo_coefficient_new[0][i] == mo_coefficient[i + ao_num*2]);
|
||||
assert(mo_coefficient_new[1][i] == mo_coefficient[i + ao_num*5]);
|
||||
}
|
||||
|
||||
|
||||
}
|
||||
|
||||
#+end_src
|
||||
|
||||
Loading…
Reference in New Issue
Block a user