mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-27 23:12:05 +02:00
8b22e38c9c
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * Add print_ci_vector in tools (#11) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Merge develop-toto and manus (#12) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
59 lines
2.2 KiB
Fortran
59 lines
2.2 KiB
Fortran
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BEGIN_PROVIDER [integer, n_points_final_grid]
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BEGIN_DOC
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! Number of points which are non zero
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END_DOC
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integer :: i,j,k,l
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n_points_final_grid = 0
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do j = 1, nucl_num
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do i = 1, n_points_radial_grid -1
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do k = 1, n_points_integration_angular
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! if(dabs(final_weight_at_r(k,i,j)) < 1.d-30)then
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! cycle
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! endif
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n_points_final_grid += 1
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enddo
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enddo
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enddo
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print*,'n_points_final_grid = ',n_points_final_grid
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print*,'n max point = ',n_points_integration_angular*(n_points_radial_grid*nucl_num - 1)
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END_PROVIDER
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BEGIN_PROVIDER [double precision, final_grid_points, (3,n_points_final_grid)]
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&BEGIN_PROVIDER [double precision, final_weight_at_r_vector, (n_points_final_grid) ]
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&BEGIN_PROVIDER [integer, index_final_points, (3,n_points_final_grid) ]
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&BEGIN_PROVIDER [integer, index_final_points_reverse, (n_points_integration_angular,n_points_radial_grid,nucl_num) ]
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implicit none
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BEGIN_DOC
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! final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point
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!
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! final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
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!
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! index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
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!
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! index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
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END_DOC
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integer :: i,j,k,l,i_count
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double precision :: r(3)
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i_count = 0
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do j = 1, nucl_num
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do i = 1, n_points_radial_grid -1
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do k = 1, n_points_integration_angular
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!if(dabs(final_weight_at_r(k,i,j)) < 1.d-30)then
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! cycle
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!endif
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i_count += 1
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final_grid_points(1,i_count) = grid_points_per_atom(1,k,i,j)
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final_grid_points(2,i_count) = grid_points_per_atom(2,k,i,j)
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final_grid_points(3,i_count) = grid_points_per_atom(3,k,i,j)
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final_weight_at_r_vector(i_count) = final_weight_at_r(k,i,j)
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index_final_points(1,i_count) = k
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index_final_points(2,i_count) = i
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index_final_points(3,i_count) = j
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index_final_points_reverse(k,i,j) = i_count
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enddo
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enddo
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enddo
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END_PROVIDER
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