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Added rescaling MO coefs

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This commit is contained in:
Anthony Scemama 2022-11-17 14:49:11 +01:00
parent 68ea4ad588
commit ca15c2866d
1 changed files with 100 additions and 7 deletions
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107
org/qmckl_mo.org
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@ -422,7 +422,7 @@ bool qmckl_mo_basis_provided(const qmckl_context context) {
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface
integer(c_int32_t) function qmckl_get_mo_basis_mo_num (context, &
integer(qmckl_exit_code) function qmckl_get_mo_basis_mo_num (context, &
mo_num) bind(C)
use, intrinsic :: iso_c_binding
import
@ -433,7 +433,7 @@ interface
end interface
interface
integer(c_int32_t) function qmckl_get_mo_basis_coefficient(context, &
integer(qmckl_exit_code) function qmckl_get_mo_basis_coefficient(context, &
coefficient, size_max) bind(C)
use, intrinsic :: iso_c_binding
import
@ -533,7 +533,7 @@ bool qmckl_mo_basis_select_mo (const qmckl_context context,
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface
integer(c_int32_t) function qmckl_mo_basis_select_mo (context, &
integer(qmckl_exit_code) function qmckl_mo_basis_select_mo (context, &
keep, size_max) bind(C)
use, intrinsic :: iso_c_binding
import
@ -592,7 +592,7 @@ qmckl_get_mo_basis_mo_value(qmckl_context context,
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface
integer(c_int32_t) function qmckl_get_mo_basis_mo_value (context, &
integer(qmckl_exit_code) function qmckl_get_mo_basis_mo_value (context, &
mo_value, size_max) bind(C)
use, intrinsic :: iso_c_binding
import
@ -659,7 +659,7 @@ qmckl_get_mo_basis_mo_value_inplace (qmckl_context context,
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface
integer(c_int32_t) function qmckl_get_mo_basis_mo_value_inplace (context, &
integer(qmckl_exit_code) function qmckl_get_mo_basis_mo_value_inplace (context, &
mo_value, size_max) bind(C)
use, intrinsic :: iso_c_binding
import
@ -1074,7 +1074,7 @@ qmckl_get_mo_basis_mo_vgl(qmckl_context context,
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface
integer(c_int32_t) function qmckl_get_mo_basis_mo_vgl (context, &
integer(qmckl_exit_code) function qmckl_get_mo_basis_mo_vgl (context, &
mo_vgl, size_max) bind(C)
use, intrinsic :: iso_c_binding
import
@ -1141,7 +1141,7 @@ qmckl_get_mo_basis_mo_vgl_inplace (qmckl_context context,
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface
integer(c_int32_t) function qmckl_get_mo_basis_mo_vgl_inplace (context, &
integer(qmckl_exit_code) function qmckl_get_mo_basis_mo_vgl_inplace (context, &
mo_vgl, size_max) bind(C)
use, intrinsic :: iso_c_binding
import
@ -1541,6 +1541,80 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
#endif
#+end_src
** Rescaling of MO coefficients
When evaluating Slater determinants, the value of the determinants
may get out of the range of double precision. A simple fix is to
rescale the MO coefficients to put back the determinants in the
correct range.
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code
qmckl_mo_basis_rescale(qmckl_context context,
const double scaling_factor);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code
qmckl_mo_basis_rescale(qmckl_context context,
const double scaling_factor)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return qmckl_failwith( context,
QMCKL_NULL_CONTEXT,
"qmckl_mo_basis_rescale",
NULL);
}
if (scaling_factor == 0.) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_mo_basis_rescale",
"scaling factor can't be zero");
}
qmckl_exit_code rc;
rc = qmckl_provide_mo_basis_mo_vgl(context);
if (rc != QMCKL_SUCCESS) return rc;
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);
if (!ctx->mo_basis.provided) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_mo_basis_rescale",
NULL);
}
for (int64_t i=0 ; i<ctx->ao_basis.ao_num * ctx->mo_basis.mo_num ; ++i) {
ctx->mo_basis.coefficient[i] *= scaling_factor;
ctx->mo_basis.coefficient_t[i] *= scaling_factor;
}
rc = qmckl_context_touch(context);
return rc;
}
#+end_src
*** Fortran interface
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface
integer(qmckl_exit_code) function qmckl_mo_basis_rescale (context, &
scaling_factor) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in), value :: context
real (c_double) , intent(in), value :: scaling_factor
end function qmckl_mo_basis_rescale
end interface
#+end_src
** Test
#+begin_src python :results output :exports none
@ -1758,6 +1832,25 @@ for (int i=0 ; i< point_num; ++i) {
}
}
rc = qmckl_mo_basis_rescale(context, 0.);
assert (rc != QMCKL_SUCCESS);
rc = qmckl_mo_basis_rescale(context, 2.);
assert (rc == QMCKL_SUCCESS);
rc = qmckl_get_mo_basis_mo_value(context, &(mo_value[0][0]), point_num*chbrclf_mo_num);
assert (rc == QMCKL_SUCCESS);
for (int i=0 ; i< point_num; ++i) {
for (int k=0 ; k< chbrclf_mo_num ; ++k) {
assert(fabs(2.*mo_vgl[i][0][k] - mo_value[i][k]) < 1.e-12) ;
}
}
rc = qmckl_mo_basis_rescale(context, 0.5);
assert (rc == QMCKL_SUCCESS);
// Test overlap of MO
//double point_x[10];