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@oschuett
oschuett committed May 30, 2024
1 parent 4837b70 commit 0afa151
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4 changes: 2 additions & 2 deletions src/admm_dm_methods.F
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Expand Up @@ -16,13 +16,13 @@ MODULE admm_dm_methods
mcweeny_history_type
USE admm_types, ONLY: get_admm_env
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
USE cp_log_handling, ONLY: cp_logger_get_default_unit_nr
USE cp_dbcsr_api, ONLY: &
dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_frobenius_norm, dbcsr_get_block_p, &
dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, dbcsr_p_type, dbcsr_release, &
dbcsr_scale, dbcsr_set, dbcsr_type
USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
USE cp_log_handling, ONLY: cp_logger_get_default_unit_nr
USE input_constants, ONLY: do_admm_basis_projection,&
do_admm_blocked_projection
USE iterate_matrix, ONLY: invert_Hotelling
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12 changes: 6 additions & 6 deletions src/admm_methods.F
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Expand Up @@ -32,6 +32,12 @@ MODULE admm_methods
cp_cfm_type,&
cp_fm_to_cfm
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_api, ONLY: &
dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, &
dbcsr_dot, dbcsr_get_block_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, &
dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, &
dbcsr_type_no_symmetry, dbcsr_type_symmetric
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
copy_fm_to_dbcsr,&
Expand Down Expand Up @@ -63,12 +69,6 @@ MODULE admm_methods
cp_print_key_finished_output,&
cp_print_key_should_output,&
cp_print_key_unit_nr
USE cp_dbcsr_api, ONLY: &
dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, &
dbcsr_dot, dbcsr_get_block_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, &
dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, &
dbcsr_type_no_symmetry, dbcsr_type_symmetric
USE input_constants, ONLY: do_admm_purify_cauchy,&
do_admm_purify_cauchy_subspace,&
do_admm_purify_mo_diag,&
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2 changes: 1 addition & 1 deletion src/admm_types.F
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Expand Up @@ -19,14 +19,14 @@ MODULE admm_types
cite_reference
USE cp_blacs_env, ONLY: cp_blacs_env_type
USE cp_control_types, ONLY: admm_control_type
USE cp_dbcsr_api, ONLY: dbcsr_p_type
USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
cp_fm_struct_release,&
cp_fm_struct_type
USE cp_fm_types, ONLY: cp_fm_create,&
cp_fm_release,&
cp_fm_type
USE cp_dbcsr_api, ONLY: dbcsr_p_type
USE input_constants, ONLY: do_admm_aux_exch_func_none,&
do_admm_blocked_projection,&
do_admm_blocking_purify_full,&
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2 changes: 1 addition & 1 deletion src/admm_utils.F
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Expand Up @@ -14,14 +14,14 @@
! **************************************************************************************************
MODULE admm_utils
USE admm_types, ONLY: admm_type
USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr
USE cp_dbcsr_api, ONLY: dbcsr_add,&
dbcsr_copy,&
dbcsr_create,&
dbcsr_deallocate_matrix,&
dbcsr_set,&
dbcsr_type,&
dbcsr_type_symmetric
USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr
USE input_constants, ONLY: do_admm_purify_cauchy,&
do_admm_purify_cauchy_subspace,&
do_admm_purify_mo_diag,&
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12 changes: 6 additions & 6 deletions src/almo_scf.F
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Expand Up @@ -47,12 +47,6 @@ MODULE almo_scf
cite_reference
USE cp_blacs_env, ONLY: cp_blacs_env_release
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_diag, ONLY: cp_dbcsr_syevd
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm
USE cp_fm_types, ONLY: cp_fm_type
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_get_default_unit_nr,&
cp_logger_type
USE cp_dbcsr_api, ONLY: &
dbcsr_add, dbcsr_add_on_diag, dbcsr_binary_read, dbcsr_checksum, dbcsr_copy, dbcsr_create, &
dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, &
Expand All @@ -61,6 +55,12 @@ MODULE almo_scf
dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, dbcsr_nblkcols_total, &
dbcsr_nblkrows_total, dbcsr_p_type, dbcsr_release, dbcsr_reserve_block2d, dbcsr_scale, &
dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric, dbcsr_work_create
USE cp_dbcsr_diag, ONLY: cp_dbcsr_syevd
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm
USE cp_fm_types, ONLY: cp_fm_type
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_get_default_unit_nr,&
cp_logger_type
USE domain_submatrix_methods, ONLY: init_submatrices,&
release_submatrices
USE input_constants, ONLY: &
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6 changes: 3 additions & 3 deletions src/almo_scf_diis_types.F
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Expand Up @@ -12,16 +12,16 @@
!> \author Rustam Z Khaliullin
! **************************************************************************************************
MODULE almo_scf_diis_types
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_get_default_unit_nr,&
cp_logger_type
USE cp_dbcsr_api, ONLY: dbcsr_add,&
dbcsr_copy,&
dbcsr_create,&
dbcsr_dot,&
dbcsr_release,&
dbcsr_set,&
dbcsr_type
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_get_default_unit_nr,&
cp_logger_type
USE domain_submatrix_methods, ONLY: add_submatrices,&
copy_submatrices,&
init_submatrices,&
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6 changes: 3 additions & 3 deletions src/almo_scf_lbfgs_types.F
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Expand Up @@ -13,16 +13,16 @@
! **************************************************************************************************
MODULE almo_scf_lbfgs_types
!USE cp_external_control, ONLY: external_control
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_get_default_unit_nr
!USE cp_log_handling, ONLY: cp_to_string
USE cp_dbcsr_api, ONLY: dbcsr_add,&
dbcsr_copy,&
dbcsr_create,&
dbcsr_dot,&
dbcsr_release,&
dbcsr_scale,&
dbcsr_type
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_get_default_unit_nr
!USE cp_log_handling, ONLY: cp_to_string
USE kinds, ONLY: dp
#include "./base/base_uses.f90"

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10 changes: 5 additions & 5 deletions src/almo_scf_methods.F
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Expand Up @@ -19,11 +19,6 @@ MODULE almo_scf_methods
Kuhne2007,&
cite_reference
USE cp_blacs_env, ONLY: cp_blacs_env_type
USE cp_dbcsr_cholesky, ONLY: cp_dbcsr_cholesky_decompose,&
cp_dbcsr_cholesky_invert
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_get_default_unit_nr,&
cp_logger_type
USE cp_dbcsr_api, ONLY: &
dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_distribution_get, &
dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, dbcsr_frobenius_norm, &
Expand All @@ -33,6 +28,11 @@ MODULE almo_scf_methods
dbcsr_nblkcols_total, dbcsr_nblkrows_total, dbcsr_print, dbcsr_release, &
dbcsr_reserve_block2d, dbcsr_scale_by_vector, dbcsr_set, dbcsr_set_diag, dbcsr_transposed, &
dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_symmetric, dbcsr_work_create
USE cp_dbcsr_cholesky, ONLY: cp_dbcsr_cholesky_decompose,&
cp_dbcsr_cholesky_invert
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_get_default_unit_nr,&
cp_logger_type
USE domain_submatrix_methods, ONLY: &
add_submatrices, construct_dbcsr_from_submatrices, construct_submatrices, &
copy_submatrices, copy_submatrix_data, init_submatrices, multiply_submatrices, &
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22 changes: 11 additions & 11 deletions src/almo_scf_optimizer.F
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Expand Up @@ -38,6 +38,17 @@ MODULE almo_scf_optimizer
optimizer_options_type
USE cell_types, ONLY: cell_type
USE cp_blacs_env, ONLY: cp_blacs_env_type
USE cp_dbcsr_api, ONLY: &
dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, &
dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_dot, dbcsr_filter, dbcsr_finalize, &
dbcsr_frobenius_norm, dbcsr_func_dtanh, dbcsr_func_inverse, dbcsr_func_tanh, &
dbcsr_function_of_elements, dbcsr_get_block_p, dbcsr_get_diag, dbcsr_get_info, &
dbcsr_hadamard_product, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, &
dbcsr_nblkcols_total, dbcsr_nblkrows_total, dbcsr_norm, dbcsr_norm_maxabsnorm, &
dbcsr_p_type, dbcsr_print_block_sum, dbcsr_release, dbcsr_reserve_block2d, dbcsr_scale, &
dbcsr_set, dbcsr_set_diag, dbcsr_triu, dbcsr_type, dbcsr_type_no_symmetry, &
dbcsr_work_create
USE cp_dbcsr_cholesky, ONLY: cp_dbcsr_cholesky_decompose,&
cp_dbcsr_cholesky_invert,&
cp_dbcsr_cholesky_restore
Expand All @@ -58,17 +69,6 @@ MODULE almo_scf_optimizer
ct_step_env_init,&
ct_step_env_set,&
ct_step_env_type
USE cp_dbcsr_api, ONLY: &
dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, &
dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_dot, dbcsr_filter, dbcsr_finalize, &
dbcsr_frobenius_norm, dbcsr_func_dtanh, dbcsr_func_inverse, dbcsr_func_tanh, &
dbcsr_function_of_elements, dbcsr_get_block_p, dbcsr_get_diag, dbcsr_get_info, &
dbcsr_hadamard_product, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, &
dbcsr_nblkcols_total, dbcsr_nblkrows_total, dbcsr_norm, dbcsr_norm_maxabsnorm, &
dbcsr_p_type, dbcsr_print_block_sum, dbcsr_release, dbcsr_reserve_block2d, dbcsr_scale, &
dbcsr_set, dbcsr_set_diag, dbcsr_triu, dbcsr_type, dbcsr_type_no_symmetry, &
dbcsr_work_create
USE domain_submatrix_methods, ONLY: add_submatrices,&
construct_submatrices,&
copy_submatrices,&
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14 changes: 7 additions & 7 deletions src/almo_scf_qs.F
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Expand Up @@ -22,6 +22,13 @@ MODULE almo_scf_qs
USE cell_types, ONLY: cell_type,&
pbc
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_api, ONLY: &
dbcsr_complete_redistribute, dbcsr_copy, dbcsr_copy_into_existing, dbcsr_create, &
dbcsr_desymmetrize, dbcsr_distribution_get, dbcsr_distribution_new, &
dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, &
dbcsr_get_block_p, dbcsr_get_info, dbcsr_get_num_blocks, dbcsr_get_stored_coordinates, &
dbcsr_multiply, dbcsr_nblkcols_total, dbcsr_nblkrows_total, dbcsr_p_type, dbcsr_release, &
dbcsr_reserve_block2d, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_work_create
USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
Expand All @@ -34,13 +41,6 @@ MODULE almo_scf_qs
cp_logger_get_default_unit_nr,&
cp_logger_type
USE cp_units, ONLY: cp_unit_to_cp2k
USE cp_dbcsr_api, ONLY: &
dbcsr_complete_redistribute, dbcsr_copy, dbcsr_copy_into_existing, dbcsr_create, &
dbcsr_desymmetrize, dbcsr_distribution_get, dbcsr_distribution_new, &
dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, &
dbcsr_get_block_p, dbcsr_get_info, dbcsr_get_num_blocks, dbcsr_get_stored_coordinates, &
dbcsr_multiply, dbcsr_nblkcols_total, dbcsr_nblkrows_total, dbcsr_p_type, dbcsr_release, &
dbcsr_reserve_block2d, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_work_create
USE input_constants, ONLY: almo_constraint_ao_overlap,&
almo_constraint_block_diagonal,&
almo_constraint_distance,&
Expand Down
4 changes: 2 additions & 2 deletions src/cp_dbcsr_cholesky.F
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Expand Up @@ -16,6 +16,8 @@
! **************************************************************************************************
MODULE cp_dbcsr_cholesky
USE cp_blacs_env, ONLY: cp_blacs_env_type
USE cp_dbcsr_api, ONLY: dbcsr_get_info,&
dbcsr_type
USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
copy_fm_to_dbcsr
USE cp_fm_basic_linalg, ONLY: cp_fm_cholesky_restore,&
Expand All @@ -28,8 +30,6 @@ MODULE cp_dbcsr_cholesky
USE cp_fm_types, ONLY: cp_fm_create,&
cp_fm_release,&
cp_fm_type
USE cp_dbcsr_api, ONLY: dbcsr_get_info,&
dbcsr_type
USE message_passing, ONLY: mp_para_env_type
#include "base/base_uses.f90"

Expand Down
2 changes: 1 addition & 1 deletion src/cp_dbcsr_cp2k_link.F
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Expand Up @@ -22,11 +22,11 @@ MODULE cp_dbcsr_cp2k_link
Schuett2016,&
cite_reference
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_operations, ONLY: max_elements_per_block
USE cp_dbcsr_api, ONLY: &
dbcsr_finalize, dbcsr_get_block_p, dbcsr_get_default_config, dbcsr_get_matrix_type, &
dbcsr_has_symmetry, dbcsr_reserve_blocks, dbcsr_set, dbcsr_set_config, dbcsr_type, &
dbcsr_type_no_symmetry
USE cp_dbcsr_operations, ONLY: max_elements_per_block
USE input_keyword_types, ONLY: keyword_create,&
keyword_release,&
keyword_type
Expand Down
4 changes: 2 additions & 2 deletions src/cp_dbcsr_diag.F
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Expand Up @@ -21,6 +21,8 @@ MODULE cp_dbcsr_diag
USE cp_cfm_types, ONLY: cp_cfm_create,&
cp_cfm_release,&
cp_cfm_type
USE cp_dbcsr_api, ONLY: dbcsr_get_info,&
dbcsr_type
USE cp_dbcsr_operations, ONLY: copy_cfm_to_dbcsr,&
copy_dbcsr_to_cfm,&
copy_dbcsr_to_fm,&
Expand All @@ -34,8 +36,6 @@ MODULE cp_dbcsr_diag
USE cp_fm_types, ONLY: cp_fm_create,&
cp_fm_release,&
cp_fm_type
USE cp_dbcsr_api, ONLY: dbcsr_get_info,&
dbcsr_type
USE kinds, ONLY: dp
USE message_passing, ONLY: mp_para_env_type
#include "base/base_uses.f90"
Expand Down
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