mirror of
https://github.com/LCPQ/quantum_package
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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
79 lines
1.7 KiB
Forth
79 lines
1.7 KiB
Forth
program pouet
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print*,'coucou'
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read_wf = .True.
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touch read_wf
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print*,'m_knowles = ',m_knowles
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call routine
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call routine3
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end
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subroutine routine3
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implicit none
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integer :: i,j,k,l
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double precision :: accu
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accu = 0.d0
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do j = 1, nucl_num ! that are referred to each atom
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do i = 1, n_points_radial_grid -1 !for each radial grid attached to the "jth" atom
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do k = 1, n_points_integration_angular ! for each angular point attached to the "jth" atom
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accu += final_weight_functions_at_grid_points(k,i,j) * one_body_dm_mo_alpha_at_grid_points(k,i,j,1)
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enddo
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enddo
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enddo
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print*, accu
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print*, 'lda_exchange',lda_exchange
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end
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subroutine routine2
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implicit none
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integer :: i,j,k,l
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double precision :: x,y,z
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double precision :: r
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double precision :: accu
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accu = 0.d0
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r = 1.d0
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do k = 1, n_points_integration_angular
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x = angular_quadrature_points(k,1) * r
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y = angular_quadrature_points(k,2) * r
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z = angular_quadrature_points(k,3) * r
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accu += weights_angular_points(k) * (x**2 + y**2 + z**2)
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enddo
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print*, accu
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end
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subroutine routine
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implicit none
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integer :: i
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double precision :: accu(2)
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accu = 0.d0
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do i = 1, N_det
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call debug_det(psi_det(1,1,i),N_int)
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enddo
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do i = 1, nucl_num
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accu(1) += integral_density_alpha_knowles_becke_per_atom(i)
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accu(2) += integral_density_beta_knowles_becke_per_atom(i)
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enddo
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print*,'accu(1) = ',accu(1)
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print*,'Nalpha = ',elec_alpha_num
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print*,'accu(2) = ',accu(2)
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print*,'Nalpha = ',elec_beta_num
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accu = 0.d0
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do i = 1, mo_tot_num
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accu(1) += one_body_dm_mo_alpha_average(i,i)
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accu(2) += one_body_dm_mo_beta_average(i,i)
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enddo
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print*,' '
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print*,' '
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print*,'accu(1) = ',accu(1)
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print*,'accu(2) = ',accu(2)
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end
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