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Fixed bug in cusp
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9553059bbe
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96eea27713
@ -719,14 +719,14 @@ qmckl_vector_of_double(const qmckl_context context,
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if (vector.size == 0) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_4,
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"qmckl_double_of_vector",
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"qmckl_vector_of_double",
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"Vector not allocated");
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}
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if (vector.size != size_max) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_4,
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"qmckl_double_of_vector",
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"qmckl_vector_of_double",
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"Wrong vector size");
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}
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118
org/qmckl_mo.org
118
org/qmckl_mo.org
@ -551,16 +551,16 @@ qmckl_set_mo_basis_r_cusp(qmckl_context context,
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const double eta = qmckl_mat(mo_value_at_nucl_no_s,i,inucl);
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qmckl_ten3(ctx->mo_basis.cusp_param,i,0,inucl) =
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-(R*(2.*eta*Z-6.*grad_phi)+lap_phi*R*R+6.*phi)/(2.*R*Z-6.);
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-(R*(2.*eta*Z-6.*grad_phi)+lap_phi*R*R+6.*phi)/(2.*R*Z-6.+1.e-12);
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qmckl_ten3(ctx->mo_basis.cusp_param,i,1,inucl) =
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(lap_phi*R*R*Z-6.*grad_phi*R*Z+6.*phi*Z+6.*eta*Z)/(2.*R*Z-6.);
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(lap_phi*R*R*Z-6.*grad_phi*R*Z+6.*phi*Z+6.*eta*Z)/(2.*R*Z-6.+1.e-12);
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qmckl_ten3(ctx->mo_basis.cusp_param,i,2,inucl) =
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-(R*(-5.*grad_phi*Z-1.5*lap_phi)+lap_phi*R*R*Z+3.*phi*Z+3.*eta*Z+6.*grad_phi)/(R*R*Z-3.*R);
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-(R*(-5.*grad_phi*Z-1.5*lap_phi)+lap_phi*R*R*Z+3.*phi*Z+3.*eta*Z+6.*grad_phi)/(R*R*Z-3.*R+1.e-12);
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qmckl_ten3(ctx->mo_basis.cusp_param,i,3,inucl) =
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(R*(-2.*grad_phi*Z-lap_phi)+0.5*lap_phi*R*R*Z+phi*Z+eta*Z+3.*grad_phi)/(R*R*R*Z-3.*R*R);
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(R*(-2.*grad_phi*Z-lap_phi)+0.5*lap_phi*R*R*Z+phi*Z+eta*Z+3.*grad_phi)/(R*R*R*Z-3.*R*R+1.e-12);
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}
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}
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@ -829,6 +829,14 @@ qmckl_mo_basis_select_mo (const qmckl_context context,
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ctx->mo_basis.coefficient = coefficient;
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ctx->mo_basis.mo_num = mo_num_new;
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if (ctx->mo_basis.r_cusp != NULL) {
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double * r_cusp_old = calloc(ctx->nucleus.num, sizeof(double));
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assert (r_cusp_old != NULL);
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memcpy(r_cusp_old, ctx->mo_basis.r_cusp, ctx->nucleus.num*sizeof(double));
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qmckl_set_mo_basis_r_cusp(context, r_cusp_old, ctx->nucleus.num);
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free(r_cusp_old);
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}
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rc = qmckl_finalize_mo_basis(context);
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return rc;
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}
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@ -1825,12 +1833,6 @@ integer function qmckl_compute_mo_basis_mo_vgl_doc_f(context, &
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end do
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end do
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! print *, 'coucou'
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! info = qmckl_dgemm(context,'N', 'N', mo_num, point_num*5_8, ao_num, 1.d0, &
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! coefficient_t, int(size(coefficient_t,1),8), &
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! ao_vgl, int(size(ao_vgl,1),8), 0.d0, &
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! mo_vgl, int(size(mo_vgl,1),8))
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end function qmckl_compute_mo_basis_mo_vgl_doc_f
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#+end_src
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@ -2669,51 +2671,55 @@ integer function qmckl_compute_mo_basis_mo_vgl_cusp_doc_f(context, &
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! Initial contribution of the MO
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mo_vgl(:,:,j) = 0.d0
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do k=1,ao_num
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if (ao_vgl(k,1,j) == 0.d0) cycle
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inucl = ao_nucl(k)+1
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if ( (en_distance(inucl,j) < r_cusp(inucl)) .and. (ao_ang_mom(k) == 0) ) cycle
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c1 = ao_vgl(k,1,j)
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c2 = ao_vgl(k,2,j)
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c3 = ao_vgl(k,3,j)
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c4 = ao_vgl(k,4,j)
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c5 = ao_vgl(k,5,j)
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do i=1,mo_num
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mo_vgl(i,1,j) = mo_vgl(i,1,j) + coefficient_t(i,k) * c1
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mo_vgl(i,2,j) = mo_vgl(i,2,j) + coefficient_t(i,k) * c2
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mo_vgl(i,3,j) = mo_vgl(i,3,j) + coefficient_t(i,k) * c3
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mo_vgl(i,4,j) = mo_vgl(i,4,j) + coefficient_t(i,k) * c4
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mo_vgl(i,5,j) = mo_vgl(i,5,j) + coefficient_t(i,k) * c5
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end do
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if (ao_vgl(k,1,j) /= 0.d0) then
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inucl = ao_nucl(k)+1
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if ( (en_distance(inucl,j) > r_cusp(inucl)) .or. (ao_ang_mom(k) > 0) ) then
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c1 = ao_vgl(k,1,j)
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c2 = ao_vgl(k,2,j)
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c3 = ao_vgl(k,3,j)
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c4 = ao_vgl(k,4,j)
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c5 = ao_vgl(k,5,j)
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do i=1,mo_num
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mo_vgl(i,1,j) = mo_vgl(i,1,j) + coefficient_t(i,k) * c1
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mo_vgl(i,2,j) = mo_vgl(i,2,j) + coefficient_t(i,k) * c2
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mo_vgl(i,3,j) = mo_vgl(i,3,j) + coefficient_t(i,k) * c3
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mo_vgl(i,4,j) = mo_vgl(i,4,j) + coefficient_t(i,k) * c4
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mo_vgl(i,5,j) = mo_vgl(i,5,j) + coefficient_t(i,k) * c5
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end do
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end if
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end if
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end do
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! Cusp adjustment
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do inucl=1,nucl_num
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r = en_distance(inucl,j)
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if (r > r_cusp(inucl)) cycle
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! Cusp adjustment
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do inucl=1,nucl_num
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r = en_distance(inucl,j)
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if (r < r_cusp(inucl)) then
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r_vec(1:3) = point_coord(j,1:3) - nucl_coord(inucl,1:3)
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r_inv = 1.d0/r
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do i=1,mo_num
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mo_vgl(i,1,j) = mo_vgl(i,1,j) + &
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cusp_param(i,1,inucl) + r*( &
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cusp_param(i,2,inucl) + r*( &
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cusp_param(i,3,inucl) + r*( &
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cusp_param(i,4,inucl) )))
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c1 = r_inv * cusp_param(i,2,inucl) + 2.d0*cusp_param(i,3,inucl) + &
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r * 3.d0 * cusp_param(i,4,inucl)
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mo_vgl(i,2,j) = mo_vgl(i,2,j) + r_vec(1) * c1
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mo_vgl(i,3,j) = mo_vgl(i,3,j) + r_vec(2) * c1
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mo_vgl(i,4,j) = mo_vgl(i,4,j) + r_vec(3) * c1
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mo_vgl(i,5,j) = mo_vgl(i,5,j) + &
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2.d0*cusp_param(i,2,inucl)*r_inv + &
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6.d0*cusp_param(i,3,inucl) + &
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12.d0*cusp_param(i,4,inucl)*r
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r_vec(1:3) = point_coord(j,1:3) - nucl_coord(inucl,1:3)
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r_inv = 1.d0/r
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do i=1,mo_num
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mo_vgl(i,1,j) = mo_vgl(i,1,j) + &
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cusp_param(i,1,inucl) + r*(cusp_param(i,2,inucl) + r*( &
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cusp_param(i,3,inucl) + r* cusp_param(i,4,inucl) ))
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c1 = r_inv * cusp_param(i,2,inucl) + 2.d0*cusp_param(i,3,inucl) + &
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r * 3.d0 * cusp_param(i,4,inucl)
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mo_vgl(i,2,j) = mo_vgl(i,2,j) + r_vec(1) * c1
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mo_vgl(i,3,j) = mo_vgl(i,3,j) + r_vec(2) * c1
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mo_vgl(i,4,j) = mo_vgl(i,4,j) + r_vec(3) * c1
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mo_vgl(i,5,j) = mo_vgl(i,5,j) + &
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2.d0*cusp_param(i,2,inucl)*r_inv + &
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6.d0*cusp_param(i,3,inucl) + &
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12.d0*cusp_param(i,4,inucl)*r
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enddo
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enddo ! inucl
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end do
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end if
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end do ! inucl
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end do
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info = QMCKL_SUCCESS
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@ -3029,17 +3035,17 @@ qmckl_compute_mo_basis_mo_vgl_cusp_hpc (const qmckl_context context,
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// TODO
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for (int64_t inucl=0 ; inucl<nucl_num ; ++inucl) {
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if (ria[inucl] < r_cusp[inucl]) {
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const double r = ria[inucl];
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const double r = ria[inucl];
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if (r < r_cusp[inucl]) {
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const double r_vec[3] = {
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qmckl_mat(point_coord,ipoint,0) - qmckl_mat(nucl_coord,inucl,0),
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qmckl_mat(point_coord,ipoint,1) - qmckl_mat(nucl_coord,inucl,1),
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qmckl_mat(point_coord,ipoint,2) - qmckl_mat(nucl_coord,inucl,2) };
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const double r_inv = 1./r;
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IVDEP
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for (int64_t i=0 ; i<mo_num ; ++i) {
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vgl1[i] = vgl1[i] + qmckl_ten3(cusp_param,i,0,inucl) + r*(
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vgl1[i] = vgl1[i] +
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qmckl_ten3(cusp_param,i,0,inucl) + r*(
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qmckl_ten3(cusp_param,i,1,inucl) + r*(
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qmckl_ten3(cusp_param,i,2,inucl) + r*(
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qmckl_ten3(cusp_param,i,3,inucl) )));
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