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