mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-06-30 00:44:52 +02:00
Bug in finalization of MO basis
This commit is contained in:
parent
74ee6f171f
commit
ba0c93d015
|
|
@ -394,7 +394,7 @@ qmckl_get_electron_rescale_factor_en (const qmckl_context context, double* const
|
|||
*** Electron coordinates
|
||||
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
to point on a memory block of size ~3 * elec_num * walk_num~.
|
||||
to point on a memory block of size ~size_max~ \ge ~3 * elec_num * walk_num~.
|
||||
The order of the indices is:
|
||||
|
||||
| | Normal | Transposed |
|
||||
|
|
@ -1219,14 +1219,14 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled(qmckl_context context)
|
|||
:END:
|
||||
|
||||
#+NAME: qmckl_ee_distance_rescaled_args
|
||||
| Variable | Type | In/Out | Description |
|
||||
|----------------------------------------+---------------------------+--------+--------------------------------------|
|
||||
| ~context~ | ~qmckl_context~ | in | Global state |
|
||||
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
|
||||
| ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances |
|
||||
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
|
||||
| ~coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
|
||||
| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances |
|
||||
| Variable | Type | In/Out | Description |
|
||||
|---------------------------+----------------------------------------+--------+--------------------------------------|
|
||||
| ~context~ | ~qmckl_context~ | in | Global state |
|
||||
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
|
||||
| ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances |
|
||||
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
|
||||
| ~coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
|
||||
| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances |
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_ee_distance_rescaled_f(context, elec_num, rescale_factor_kappa_ee, walk_num, &
|
||||
|
|
@ -2077,7 +2077,7 @@ assert(fabs(en_distance[1][0][1] - 3.1804527583077356) < 1.e-12);
|
|||
** Electron-nucleus rescaled distances
|
||||
|
||||
~en_distance_rescaled~ stores the matrix of the rescaled distances between
|
||||
electrons and nucleii.
|
||||
electrons and nuclei.
|
||||
|
||||
\[
|
||||
C_{ij} = \left( 1 - \exp{-\kappa C_{ij}}\right)/\kappa
|
||||
|
|
@ -2746,7 +2746,7 @@ qmckl_exit_code qmckl_provide_en_potential(qmckl_context context)
|
|||
|---------------+----------------------------------------+--------+--------------------------------------|
|
||||
| ~context~ | ~qmckl_context~ | in | Global state |
|
||||
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
|
||||
| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
|
||||
| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
|
||||
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
|
||||
| ~charge~ | ~double[nucl_num]~ | in | charge of nucleus |
|
||||
| ~en_distance~ | ~double[walk_num][nucl_num][elec_num]~ | in | Electron-electron rescaled distances |
|
||||
|
|
@ -2847,6 +2847,133 @@ rc = qmckl_get_electron_en_potential(context, &(en_pot[0]));
|
|||
assert (rc == QMCKL_SUCCESS);
|
||||
#+end_src
|
||||
|
||||
** Generate initial coordinates
|
||||
|
||||
*** Compute :noexport:
|
||||
|
||||
# begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
subroutine draw_init_points
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Place randomly electrons around nuclei
|
||||
END_DOC
|
||||
integer :: iwalk
|
||||
logical, allocatable :: do_elec(:)
|
||||
integer :: acc_num
|
||||
|
||||
real, allocatable :: xmin(:,:)
|
||||
|
||||
integer :: i, j, k, l, kk
|
||||
|
||||
real :: norm
|
||||
allocate (do_elec(elec_num), xmin(3,elec_num))
|
||||
xmin = -huge(1.)
|
||||
norm = 0.
|
||||
do i=1,elec_alpha_num
|
||||
do j=1,ao_num
|
||||
norm += mo_coef_transp(i,j)*mo_coef_transp(i,j)
|
||||
enddo
|
||||
enddo
|
||||
norm = sqrt(norm/float(elec_alpha_num))
|
||||
call rinfo( irp_here, 'Norm : ', norm )
|
||||
call rinfo( irp_here, 'mo_scale: ' , mo_scale )
|
||||
mo_coef_transp = mo_coef_transp/norm
|
||||
|
||||
double precision :: qmc_ranf
|
||||
real :: mo_max
|
||||
do i=1,elec_alpha_num
|
||||
l=1
|
||||
xmin(1,i) = mo_coef_transp(i,1)*mo_coef_transp(i,1) - 0.001*qmc_ranf()
|
||||
do j=2,ao_num
|
||||
xmin(2,i) = mo_coef_transp(i,j)*mo_coef_transp(i,j) - 0.001*qmc_ranf()
|
||||
if (xmin(2,i) > xmin(1,i) ) then
|
||||
xmin(1,i) = xmin(2,i)
|
||||
l = ao_nucl(j)
|
||||
endif
|
||||
enddo
|
||||
xmin(1,i) = nucl_coord(l,1)
|
||||
xmin(2,i) = nucl_coord(l,2)
|
||||
xmin(3,i) = nucl_coord(l,3)
|
||||
enddo
|
||||
|
||||
call iinfo(irp_here, 'Det num = ', det_num )
|
||||
do k=1,elec_beta_num
|
||||
i = k+elec_alpha_num
|
||||
l=1
|
||||
xmin(1,i) = mo_coef_transp(k,1)*mo_coef_transp(k,1) - 0.001*qmc_ranf()
|
||||
do j=2,ao_num
|
||||
xmin(2,i) = mo_coef_transp(k,j)*mo_coef_transp(k,j) - 0.001*qmc_ranf()
|
||||
if (xmin(2,i) > xmin(1,i) ) then
|
||||
xmin(1,i) = xmin(2,i)
|
||||
l = ao_nucl(j)
|
||||
endif
|
||||
enddo
|
||||
xmin(1,i) = nucl_coord(l,1)
|
||||
xmin(2,i) = nucl_coord(l,2)
|
||||
xmin(3,i) = nucl_coord(l,3)
|
||||
enddo
|
||||
|
||||
call rinfo( irp_here, 'time step =', time_step )
|
||||
do iwalk=1,walk_num
|
||||
print *, 'Generating initial positions for walker', iwalk
|
||||
acc_num = 0
|
||||
do_elec = .True.
|
||||
integer :: iter
|
||||
do iter = 1,10000
|
||||
if (acc_num >= elec_num) then
|
||||
exit
|
||||
endif
|
||||
double precision :: gauss
|
||||
real :: re_compute
|
||||
re_compute = 0.
|
||||
do while (re_compute < 1.e-6)
|
||||
do i=1,elec_num
|
||||
if (do_elec(i)) then
|
||||
do l=1,3
|
||||
elec_coord(i,l) = xmin(l,i) + 1.5*(0.5-qmc_ranf())
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
TOUCH elec_coord
|
||||
re_compute = minval(nucl_elec_dist(1:nucl_num,1:elec_num))
|
||||
enddo
|
||||
|
||||
do i=1,elec_alpha_num
|
||||
if (do_elec(i)) then
|
||||
if ( mo_value_transp(i,i)**2 >= qmc_ranf()) then
|
||||
acc_num += 1
|
||||
do_elec(i) = .False.
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
do i=1,elec_beta_num
|
||||
if (do_elec(i+elec_alpha_num)) then
|
||||
if ( mo_value_transp(i,i+elec_alpha_num)**2 >= qmc_ranf()) then
|
||||
acc_num += 1
|
||||
do_elec(i+elec_alpha_num) = .False.
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
enddo
|
||||
|
||||
do l=1,3
|
||||
do i=1,elec_num+1
|
||||
elec_coord_full(i,l,iwalk) = elec_coord(i,l)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
if (.not.is_worker) then
|
||||
call ezfio_set_electrons_elec_coord_pool_size(walk_num)
|
||||
call ezfio_set_electrons_elec_coord_pool(elec_coord_full)
|
||||
endif
|
||||
SOFT_TOUCH elec_coord elec_coord_full
|
||||
deallocate (do_elec, xmin)
|
||||
|
||||
end
|
||||
# end_src
|
||||
|
||||
* End of files :noexport:
|
||||
|
||||
#+begin_src c :tangle (eval h_private_type)
|
||||
|
|
|
|||
|
|
@ -344,6 +344,7 @@ qmckl_exit_code qmckl_finalize_mo_basis(qmckl_context context);
|
|||
|
||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||
qmckl_exit_code qmckl_finalize_mo_basis(qmckl_context context) {
|
||||
|
||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_INVALID_CONTEXT,
|
||||
|
|
@ -354,14 +355,7 @@ qmckl_exit_code qmckl_finalize_mo_basis(qmckl_context context) {
|
|||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
qmckl_exit_code rc;
|
||||
rc = qmckl_provide_mo_vgl(context);
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
"qmckl_finalize_mo_basis",
|
||||
NULL);
|
||||
}
|
||||
qmckl_exit_code rc = QMCKL_SUCCESS;
|
||||
return rc;
|
||||
}
|
||||
#+end_src
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user