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qp2/src/dft_utils_in_r/ao_in_r.irp.f

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Fortran
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parallel sections for dft_utils_in_r
2020-04-05 13:58:17 +02:00
fixed bug in nucl_aos
2023-06-22 18:26:52 +02:00
! ---
BEGIN_PROVIDER[double precision, aos_in_r_array, (ao_num,n_points_final_grid)]
BEGIN_DOC
! aos_in_r_array(i,j) = value of the ith ao on the jth grid point
END_DOC
implicit none
integer :: i, j
double precision :: tmp_array(ao_num), r(3)
!$OMP PARALLEL DO &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,r,tmp_array,j) &
!$OMP SHARED(aos_in_r_array,n_points_final_grid,ao_num,final_grid_points)
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
call give_all_aos_at_r(r, tmp_array)
do j = 1, ao_num
aos_in_r_array(j,i) = tmp_array(j)
enddo
Initial commit
2019-01-25 11:39:31 +01:00
enddo
fixed bug in nucl_aos
2023-06-22 18:26:52 +02:00
!$OMP END PARALLEL DO
parallel sections for dft_utils_in_r
2020-04-05 13:58:17 +02:00
fixed bug in nucl_aos
2023-06-22 18:26:52 +02:00
END_PROVIDER
Initial commit
2019-01-25 11:39:31 +01:00
fixed bug in nucl_aos
2023-06-22 18:26:52 +02:00
! ---
parallel sections for dft_utils_in_r
2020-04-05 13:58:17 +02:00
fixed bug in nucl_aos
2023-06-22 18:26:52 +02:00
BEGIN_PROVIDER[double precision, aos_in_r_array_transp, (n_points_final_grid,ao_num)]
BEGIN_DOC
! aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point
END_DOC
implicit none
integer :: i, j
double precision :: aos_array(ao_num), r(3)
do i = 1, n_points_final_grid
do j = 1, ao_num
aos_in_r_array_transp(i,j) = aos_in_r_array(j,i)
enddo
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
2019-02-22 19:19:58 +01:00
enddo
fixed bug in nucl_aos
2023-06-22 18:26:52 +02:00
END_PROVIDER
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
2019-02-22 19:19:58 +01:00
fixed bug in nucl_aos
2023-06-22 18:26:52 +02:00
! ---
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
2019-02-22 19:19:58 +01:00
fixed bug in nucl_aos
2023-06-22 18:26:52 +02:00
BEGIN_PROVIDER[double precision, aos_grad_in_r_array, (ao_num,n_points_final_grid,3)]
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
2019-02-22 19:19:58 +01:00
BEGIN_DOC
parallel sections for dft_utils_in_r
2020-04-05 13:58:17 +02:00
! aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point
Initial commit
2019-01-25 11:39:31 +01:00
!
! k = 1 : x, k= 2, y, k 3, z
END_DOC
fixed bug in nucl_aos
2023-06-22 18:26:52 +02:00
implicit none
Initial commit
2019-01-25 11:39:31 +01:00
integer :: i,j,m
double precision :: aos_array(ao_num), r(3)
double precision :: aos_grad_array(3,ao_num)
parallel sections for dft_utils_in_r
2020-04-05 13:58:17 +02:00
!$OMP PARALLEL DO &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,r,aos_array,aos_grad_array,j,m) &
!$OMP SHARED(aos_grad_in_r_array,n_points_final_grid,ao_num,final_grid_points)
Initial commit
2019-01-25 11:39:31 +01:00
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
call give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
do m = 1, 3
do j = 1, ao_num
parallel sections for dft_utils_in_r
2020-04-05 13:58:17 +02:00
aos_grad_in_r_array(j,i,m) = aos_grad_array(m,j)
Initial commit
2019-01-25 11:39:31 +01:00
enddo
enddo
enddo
parallel sections for dft_utils_in_r
2020-04-05 13:58:17 +02:00
!$OMP END PARALLEL DO
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
2019-02-22 19:19:58 +01:00
END_PROVIDER
parallel sections for dft_utils_in_r
2020-04-05 13:58:17 +02:00
BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp, (3,ao_num,n_points_final_grid)]
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
2019-02-22 19:19:58 +01:00
implicit none
BEGIN_DOC
parallel sections for dft_utils_in_r
2020-04-05 13:58:17 +02:00
! aos_grad_in_r_array_transp(k,i,j) = value of the kth component of the gradient of jth ao on the ith grid point
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
2019-02-22 19:19:58 +01:00
!
! k = 1 : x, k= 2, y, k 3, z
END_DOC
integer :: i,j,m
double precision :: aos_array(ao_num), r(3)
double precision :: aos_grad_array(3,ao_num)
do i = 1, n_points_final_grid
do m = 1, 3
do j = 1, ao_num
parallel sections for dft_utils_in_r
2020-04-05 13:58:17 +02:00
aos_grad_in_r_array_transp(m,j,i) = aos_grad_in_r_array(j,i,m)
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
2019-02-22 19:19:58 +01:00
enddo
enddo
enddo
Initial commit
2019-01-25 11:39:31 +01:00
END_PROVIDER
fixed bug in Laplacians
2022-01-25 18:20:03 +01:00
BEGIN_PROVIDER [double precision, aos_lapl_in_r_array_transp, (ao_num, n_points_final_grid,3)]
implicit none
integer :: i,j,m
do i = 1, n_points_final_grid
do j = 1, ao_num
do m = 1, 3
aos_lapl_in_r_array_transp(j,i,m) = aos_lapl_in_r_array(m,j,i)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, aos_lapl_in_r_array, (3,ao_num,n_points_final_grid)]
Initial commit
2019-01-25 11:39:31 +01:00
implicit none
BEGIN_DOC
parallel sections for dft_utils_in_r
2020-04-05 13:58:17 +02:00
! aos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of jth ao on the ith grid point
Initial commit
2019-01-25 11:39:31 +01:00
!
! k = 1 : x, k= 2, y, k 3, z
END_DOC
integer :: i,j,m
double precision :: aos_array(ao_num), r(3)
fixed bug in Laplacians
2022-01-25 18:20:03 +01:00
double precision :: aos_grad_array(3,ao_num)
double precision :: aos_lapl_array(3,ao_num)
parallel sections for dft_utils_in_r
2020-04-05 13:58:17 +02:00
!$OMP PARALLEL DO &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,r,aos_array,aos_grad_array,aos_lapl_array,j,m) &
!$OMP SHARED(aos_lapl_in_r_array,n_points_final_grid,ao_num,final_grid_points)
fixed bug in Laplacians
2022-01-25 18:20:03 +01:00
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
call give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array)
do j = 1, ao_num
do m = 1, 3
aos_lapl_in_r_array(m,j,i) = aos_lapl_array(m,j)
parallel sections for dft_utils_in_r
2020-04-05 13:58:17 +02:00
enddo
enddo
enddo
!$OMP END PARALLEL DO
END_PROVIDER
minor changes
2020-10-28 11:24:32 +01:00
BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp_bis, (n_points_final_grid,ao_num,3)]
implicit none
some cleaning
2021-01-02 15:40:03 +01:00
BEGIN_DOC
! Transposed gradients
!
END_DOC
minor changes
2020-10-28 11:24:32 +01:00
integer :: i,j,m
double precision :: aos_array(ao_num), r(3)
double precision :: aos_grad_array(3,ao_num)
do m = 1, 3
do j = 1, ao_num
do i = 1, n_points_final_grid
aos_grad_in_r_array_transp_bis(i,j,m) = aos_grad_in_r_array(j,i,m)
enddo
enddo
enddo
END_PROVIDER
parallel sections for dft_utils_in_r
2020-04-05 13:58:17 +02:00
added other transposed gradients of AOs
2021-06-11 16:19:32 +02:00
BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp_3, (3,n_points_final_grid,ao_num)]
implicit none
BEGIN_DOC
! Transposed gradients
!
END_DOC
integer :: i,j,m
double precision :: aos_array(ao_num), r(3)
double precision :: aos_grad_array(3,ao_num)
do m = 1, 3
do j = 1, ao_num
do i = 1, n_points_final_grid
aos_grad_in_r_array_transp_3(m,i,j) = aos_grad_in_r_array(j,i,m)
enddo
enddo
enddo
END_PROVIDER
non_h_ints compiles
2023-02-06 19:00:35 +01:00
BEGIN_PROVIDER[double precision, aos_in_r_array_extra, (ao_num,n_points_extra_final_grid)]
implicit none
BEGIN_DOC
! aos_in_r_array_extra(i,j) = value of the ith ao on the jth grid point
END_DOC
integer :: i,j
double precision :: aos_array(ao_num), r(3)
!$OMP PARALLEL DO &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,r,aos_array,j) &
!$OMP SHARED(aos_in_r_array_extra,n_points_extra_final_grid,ao_num,final_grid_points_extra)
do i = 1, n_points_extra_final_grid
r(1) = final_grid_points_extra(1,i)
r(2) = final_grid_points_extra(2,i)
r(3) = final_grid_points_extra(3,i)
call give_all_aos_at_r(r,aos_array)
do j = 1, ao_num
aos_in_r_array_extra(j,i) = aos_array(j)
enddo
enddo
!$OMP END PARALLEL DO
END_PROVIDER
BEGIN_PROVIDER[double precision, aos_in_r_array_extra_transp, (n_points_extra_final_grid,ao_num)]
implicit none
BEGIN_DOC
! aos_in_r_array_extra_transp(i,j) = value of the jth ao on the ith grid point
END_DOC
integer :: i,j
double precision :: aos_array(ao_num), r(3)
do i = 1, n_points_extra_final_grid
do j = 1, ao_num
aos_in_r_array_extra_transp(i,j) = aos_in_r_array_extra(j,i)
enddo
enddo
END_PROVIDER
added other transposed gradients of AOs
2021-06-11 16:19:32 +02:00
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