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94f01c0892
* Add config for knl * Add mising readme * Add .gitignore * Add pseudo to qp_convert * Working pseudo * Dressed matrix for pt2 works for one state * now eigenfunction of S^2 * minor modifs in printing * Fixed the perturbation with psi_ref instead of psi_det * Trying do really fo sin free multiple excitations * Beginning to merge MRCC and MRPT * final version of MRPT, at least I hope * Fix 404: Update Zlib Url. * Delete ifort_knl.cfg * Update module_handler.py * Update pot_ao_pseudo_ints.irp.f * Update map_module.f90 * Restaure map_module.f90 * Update configure * Update configure * Update sort.irp.f * Update sort.irp.f * Update selection.irp.f * Update selection.irp.f * Update dressing.irp.f * TApplencourt IRPF90 -> LCPQ * Remove `irpf90.make` in dependency * Update configure * Missing PROVIDE * Missing PROVIDE * Missing PROVIDE * Missing PROVIDE * Update configure * pouet * density based mrpt2 * debugging FOBOCI * Added SCF_density * New version of FOBOCI * added density.irp.f * minor changes in plugins/FOBOCI/SC2_1h1p.irp.f * added track_orb.irp.f * minor changes * minor modifs in FOBOCI * med * Minor changes * minor changes * strange things in MRPT * minor modifs mend * Fix #185 (Graphviz API / Python 2.6) * beginning to debug dft * fixed the factor 2 in lebedev * DFT integration works for non overlapping densities * DFT begins to work with lda * KS LDA is okay * added core integrals * mend * Beginning logn range integrals * Trying to handle two sets of integrals * beginning to clean erf integrals * Handling of two different mo and ao integrals map
48 lines
1.8 KiB
Fortran
48 lines
1.8 KiB
Fortran
double precision function step_function_becke(x)
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implicit none
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double precision, intent(in) :: x
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double precision :: f_function_becke
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integer :: i,n_max_becke
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step_function_becke = f_function_becke(x)
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do i = 1,5
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step_function_becke = f_function_becke(step_function_becke)
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enddo
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step_function_becke = 0.5d0*(1.d0 - step_function_becke)
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end
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double precision function f_function_becke(x)
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implicit none
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double precision, intent(in) :: x
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f_function_becke = 1.5d0 * x - 0.5d0 * x*x*x
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end
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double precision function cell_function_becke(r,atom_number)
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implicit none
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double precision, intent(in) :: r(3)
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integer, intent(in) :: atom_number
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BEGIN_DOC
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! atom_number :: atom on which the cell function of Becke (1988, JCP,88(4))
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! r(1:3) :: x,y,z coordinantes of the current point
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END_DOC
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double precision :: mu_ij,nu_ij
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double precision :: distance_i,distance_j,step_function_becke
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integer :: j
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distance_i = (r(1) - nucl_coord_transp(1,atom_number) ) * (r(1) - nucl_coord_transp(1,atom_number))
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distance_i += (r(2) - nucl_coord_transp(2,atom_number) ) * (r(2) - nucl_coord_transp(2,atom_number))
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distance_i += (r(3) - nucl_coord_transp(3,atom_number) ) * (r(3) - nucl_coord_transp(3,atom_number))
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distance_i = dsqrt(distance_i)
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cell_function_becke = 1.d0
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do j = 1, nucl_num
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if(j==atom_number)cycle
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distance_j = (r(1) - nucl_coord_transp(1,j) ) * (r(1) - nucl_coord_transp(1,j))
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distance_j+= (r(2) - nucl_coord_transp(2,j) ) * (r(2) - nucl_coord_transp(2,j))
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distance_j+= (r(3) - nucl_coord_transp(3,j) ) * (r(3) - nucl_coord_transp(3,j))
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distance_j = dsqrt(distance_j)
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mu_ij = (distance_i - distance_j)/nucl_dist(atom_number,j)
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nu_ij = mu_ij + slater_bragg_type_inter_distance_ua(atom_number,j) * (1.d0 - mu_ij*mu_ij)
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cell_function_becke *= step_function_becke(nu_ij)
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enddo
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end
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