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Bug in finalization of MO basis

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This commit is contained in:
Anthony Scemama 2022-01-17 15:54:21 +01:00
parent 74ee6f171f
commit ba0c93d015
2 changed files with 140 additions and 19 deletions
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149
org/qmckl_electron.org
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@ -394,7 +394,7 @@ qmckl_get_electron_rescale_factor_en (const qmckl_context context, double* const
*** Electron coordinates *** Electron coordinates
Returns the current electron coordinates. The pointer is assumed 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: The order of the indices is:
| | Normal | Transposed | | | Normal | Transposed |
@ -1219,14 +1219,14 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled(qmckl_context context)
:END: :END:
#+NAME: qmckl_ee_distance_rescaled_args #+NAME: qmckl_ee_distance_rescaled_args
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|----------------------------------------+---------------------------+--------+--------------------------------------| |---------------------------+----------------------------------------+--------+--------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~context~ | ~qmckl_context~ | in | Global state |
| ~elec_num~ | ~int64_t~ | in | Number of electrons | | ~elec_num~ | ~int64_t~ | in | Number of electrons |
| ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances | | ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances |
| ~walk_num~ | ~int64_t~ | in | Number of walkers | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates | | ~coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances | | ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+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, & 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 ** Electron-nucleus rescaled distances
~en_distance_rescaled~ stores the matrix of the rescaled distances between ~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 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 | | ~context~ | ~qmckl_context~ | in | Global state |
| ~elec_num~ | ~int64_t~ | in | Number of electrons | | ~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 | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~charge~ | ~double[nucl_num]~ | in | charge of nucleus | | ~charge~ | ~double[nucl_num]~ | in | charge of nucleus |
| ~en_distance~ | ~double[walk_num][nucl_num][elec_num]~ | in | Electron-electron rescaled distances | | ~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); assert (rc == QMCKL_SUCCESS);
#+end_src #+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: * End of files :noexport:
#+begin_src c :tangle (eval h_private_type) #+begin_src c :tangle (eval h_private_type)

10
org/qmckl_mo.org
View File

@ -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 #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_finalize_mo_basis(qmckl_context context) { qmckl_exit_code qmckl_finalize_mo_basis(qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_INVALID_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; qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL); assert (ctx != NULL);
qmckl_exit_code rc; qmckl_exit_code rc = QMCKL_SUCCESS;
rc = qmckl_provide_mo_vgl(context);
if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context,
QMCKL_NOT_PROVIDED,
"qmckl_finalize_mo_basis",
NULL);
}
return rc; return rc;
} }
#+end_src #+end_src