Skip to content

Commit

Permalink
Libint interface update
Browse files Browse the repository at this point in the history 
- 3-center integrals: screening & fix for uninitialized values
- 2-center integrals added
- refactoring
  • Loading branch information
@pseewald
pseewald committed Nov 19, 2019
1 parent cb46e3b commit 836046e
Show file tree
Hide file tree
Showing 14 changed files with 364 additions and 72 deletions.
2 changes: 1 addition & 1 deletion src/hfx_derivatives.F
View file
Original file line number Diff line number Diff line change
Expand Up @@ -38,7 +38,6 @@ MODULE hfx_derivatives
hfx_get_single_cache_element,&
hfx_reset_cache_and_container
USE hfx_libint_interface, ONLY: evaluate_deriv_eri
USE hfx_libint_wrapper, ONLY: cp_libint_t
USE hfx_load_balance_methods, ONLY: collect_load_balance_info,&
hfx_load_balance,&
hfx_update_load_balance
Expand All @@ -60,6 +59,7 @@ MODULE hfx_derivatives
USE input_section_types, ONLY: section_vals_type
USE kinds, ONLY: dp,&
int_8
USE libint_wrapper, ONLY: cp_libint_t
USE machine, ONLY: m_walltime
USE mathconstants, ONLY: fac
USE message_passing, ONLY: mp_sum
Expand Down
2 changes: 1 addition & 1 deletion src/hfx_energy_potential.F
View file
Original file line number Diff line number Diff line change
Expand Up @@ -45,7 +45,6 @@ MODULE hfx_energy_potential
hfx_reset_cache_and_container
USE hfx_contract_block, ONLY: contract_block
USE hfx_libint_interface, ONLY: evaluate_eri
USE hfx_libint_wrapper, ONLY: cp_libint_t
USE hfx_load_balance_methods, ONLY: collect_load_balance_info,&
hfx_load_balance,&
hfx_update_load_balance
Expand Down Expand Up @@ -73,6 +72,7 @@ MODULE hfx_energy_potential
int_8
USE kpoint_types, ONLY: get_kpoint_info,&
kpoint_type
USE libint_wrapper, ONLY: cp_libint_t
USE machine, ONLY: m_flush,&
m_memory,&
m_walltime
Expand Down
16 changes: 8 additions & 8 deletions src/hfx_libint_interface.F
View file
Original file line number Diff line number Diff line change
Expand Up @@ -15,14 +15,6 @@ MODULE hfx_libint_interface
real_to_scaled
USE gamma, ONLY: fgamma => fgamma_0
USE hfx_contraction_methods, ONLY: contract
USE hfx_libint_wrapper, ONLY: cp_libint_get_derivs,&
cp_libint_get_eris,&
cp_libint_set_params_eri,&
cp_libint_set_params_eri_deriv,&
cp_libint_set_params_eri_screen,&
cp_libint_t,&
get_ssss_f_val,&
prim_data_f_size
USE hfx_types, ONLY: hfx_pgf_product_list,&
hfx_potential_type
USE input_constants, ONLY: &
Expand All @@ -31,6 +23,14 @@ MODULE hfx_libint_interface
do_potential_truncated
USE kinds, ONLY: dp,&
int_8
USE libint_wrapper, ONLY: cp_libint_get_derivs,&
cp_libint_get_eris,&
cp_libint_set_params_eri,&
cp_libint_set_params_eri_deriv,&
cp_libint_set_params_eri_screen,&
cp_libint_t,&
get_ssss_f_val,&
prim_data_f_size
USE mathconstants, ONLY: pi
USE orbital_pointers, ONLY: nco
USE t_c_g0, ONLY: t_c_g0_n
Expand Down
2 changes: 1 addition & 1 deletion src/hfx_pair_list_methods.F
View file
Original file line number Diff line number Diff line change
Expand Up @@ -13,7 +13,6 @@ MODULE hfx_pair_list_methods
USE cell_types, ONLY: cell_type,&
pbc
USE gamma, ONLY: fgamma => fgamma_0
USE hfx_libint_wrapper, ONLY: prim_data_f_size
USE hfx_types, ONLY: &
hfx_basis_type, hfx_block_range_type, hfx_cell_type, hfx_pgf_list, hfx_pgf_product_list, &
hfx_potential_type, hfx_screen_coeff_type, pair_list_type, pair_set_list_type
Expand All @@ -22,6 +21,7 @@ MODULE hfx_pair_list_methods
do_potential_long, do_potential_mix_cl, do_potential_mix_cl_trunc, do_potential_mix_lg, &
do_potential_short, do_potential_truncated
USE kinds, ONLY: dp
USE libint_wrapper, ONLY: prim_data_f_size
USE mathconstants, ONLY: pi
USE mp2_types, ONLY: pair_list_type_mp2
USE particle_types, ONLY: particle_type
Expand Down
2 changes: 1 addition & 1 deletion src/hfx_screening_methods.F
View file
Original file line number Diff line number Diff line change
Expand Up @@ -13,7 +13,6 @@ MODULE hfx_screening_methods
USE ao_util, ONLY: exp_radius_very_extended
USE basis_set_types, ONLY: gto_basis_set_type
USE hfx_libint_interface, ONLY: evaluate_eri_screen
USE hfx_libint_wrapper, ONLY: cp_libint_t
USE hfx_types, ONLY: hfx_basis_type,&
hfx_p_kind,&
hfx_potential_type,&
Expand All @@ -22,6 +21,7 @@ MODULE hfx_screening_methods
powell_min_log
USE kinds, ONLY: dp,&
int_8
USE libint_wrapper, ONLY: cp_libint_t
USE machine, ONLY: default_output_unit
USE orbital_pointers, ONLY: ncoset
USE powell, ONLY: opt_state_type,&
Expand Down
8 changes: 4 additions & 4 deletions src/hfx_types.F
View file
Original file line number Diff line number Diff line change
Expand Up @@ -35,10 +35,6 @@ MODULE hfx_types
USE cp_units, ONLY: cp_unit_from_cp2k
USE hfx_helpers, ONLY: count_cells_perd,&
next_image_cell_perd
USE hfx_libint_wrapper, ONLY: &
cp_libint_cleanup_eri, cp_libint_cleanup_eri1, cp_libint_init_eri, cp_libint_init_eri1, &
cp_libint_set_contrdepth, cp_libint_static_cleanup, cp_libint_static_init, cp_libint_t, &
prim_data_f_size
USE input_constants, ONLY: &
do_hfx_auto_shells, do_potential_coulomb, do_potential_gaussian, do_potential_id, &
do_potential_long, do_potential_mix_cl, do_potential_mix_cl_trunc, do_potential_mix_lg, &
Expand All @@ -50,6 +46,10 @@ MODULE hfx_types
USE kinds, ONLY: default_path_length,&
dp,&
int_8
USE libint_wrapper, ONLY: &
cp_libint_cleanup_eri, cp_libint_cleanup_eri1, cp_libint_init_eri, cp_libint_init_eri1, &
cp_libint_set_contrdepth, cp_libint_static_cleanup, cp_libint_static_init, cp_libint_t, &
prim_data_f_size
USE machine, ONLY: m_chdir,&
m_getcwd
USE mathlib, ONLY: erfc_cutoff
Expand Down

0 comments on commit 836046e

Please sign in to comment.