mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-19 03:37:08 +02:00
49e9488f62
* 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
124 lines
3.8 KiB
Fortran
124 lines
3.8 KiB
Fortran
BEGIN_PROVIDER[double precision, aos_in_r_array, (ao_num,n_points_final_grid)]
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&BEGIN_PROVIDER[double precision, aos_in_r_array_transp, (n_points_final_grid,ao_num)]
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implicit none
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BEGIN_DOC
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! aos_in_r_array(i,j) = value of the ith ao on the jth grid point
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!
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! aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point
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END_DOC
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integer :: i,j
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double precision :: aos_array(ao_num), r(3)
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do i = 1, n_points_final_grid
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r(1) = final_grid_points(1,i)
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r(2) = final_grid_points(2,i)
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r(3) = final_grid_points(3,i)
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call give_all_aos_at_r(r,aos_array)
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do j = 1, ao_num
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aos_in_r_array(j,i) = aos_array(j)
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aos_in_r_array_transp(i,j) = aos_array(j)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER[double precision, aos_grad_in_r_array, (ao_num,n_points_final_grid,3)]
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implicit none
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BEGIN_DOC
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! aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point
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!
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! k = 1 : x, k= 2, y, k 3, z
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END_DOC
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integer :: i,j,m
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double precision :: aos_array(ao_num), r(3)
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double precision :: aos_grad_array(3,ao_num)
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do i = 1, n_points_final_grid
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r(1) = final_grid_points(1,i)
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r(2) = final_grid_points(2,i)
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r(3) = final_grid_points(3,i)
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call give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
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do m = 1, 3
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do j = 1, ao_num
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aos_grad_in_r_array(j,i,m) = aos_grad_array(m,j)
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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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BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp, (n_points_final_grid,ao_num,3)]
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implicit none
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BEGIN_DOC
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! aos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth ao on the ith grid point
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!
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! k = 1 : x, k= 2, y, k 3, z
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END_DOC
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integer :: i,j,m
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double precision :: aos_array(ao_num), r(3)
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double precision :: aos_grad_array(3,ao_num)
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do i = 1, n_points_final_grid
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r(1) = final_grid_points(1,i)
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r(2) = final_grid_points(2,i)
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r(3) = final_grid_points(3,i)
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call give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
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do m = 1, 3
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do j = 1, ao_num
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aos_grad_in_r_array_transp(i,j,m) = aos_grad_array(m,j)
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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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BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp_xyz, (3,ao_num,n_points_final_grid)]
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implicit none
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BEGIN_DOC
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! aos_grad_in_r_array_transp_xyz(k,i,j) = value of the kth component of the gradient of jth ao on the ith grid point
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!
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! k = 1 : x, k= 2, y, k 3, z
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END_DOC
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integer :: i,j,m
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double precision :: aos_array(ao_num), r(3)
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double precision :: aos_grad_array(3,ao_num)
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do i = 1, n_points_final_grid
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r(1) = final_grid_points(1,i)
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r(2) = final_grid_points(2,i)
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r(3) = final_grid_points(3,i)
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call give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
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do m = 1, 3
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do j = 1, ao_num
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aos_grad_in_r_array_transp_xyz(m,j,i) = aos_grad_array(m,j)
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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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BEGIN_PROVIDER[double precision, aos_lapl_in_r_array, (ao_num,n_points_final_grid,3)]
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&BEGIN_PROVIDER[double precision, aos_lapl_in_r_array_transp, (n_points_final_grid,ao_num,3)]
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implicit none
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BEGIN_DOC
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! aos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of ith ao on the jth grid point
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!
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! aos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplacian of jth ao on the ith grid point
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!
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! k = 1 : x, k= 2, y, k 3, z
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END_DOC
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integer :: i,j,m
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double precision :: aos_array(ao_num), r(3)
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double precision :: aos_grad_array(ao_num,3)
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double precision :: aos_lapl_array(ao_num,3)
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do m = 1, 3
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do i = 1, n_points_final_grid
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r(1) = final_grid_points(1,i)
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r(2) = final_grid_points(2,i)
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r(3) = final_grid_points(3,i)
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call give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array)
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do j = 1, ao_num
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aos_lapl_in_r_array(j,i,m) = aos_lapl_array(j,m)
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aos_lapl_in_r_array_transp(i,j,m) = aos_lapl_array(j,m)
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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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