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Add default initializers to qs_diis_types.F and fist_nonbond_env_types.F
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@oschuett
oschuett committed Apr 14, 2023
1 parent e5825b6 commit 2746062
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Showing 3 changed files with 61 additions and 96 deletions.
74 changes: 42 additions & 32 deletions src/fist_nonbond_env_types.F
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Original file line number Diff line number Diff line change
Expand Up @@ -40,54 +40,64 @@ MODULE fist_nonbond_env_types

! **************************************************************************************************
TYPE pos_type
REAL(KIND=dp) :: r(3)
REAL(KIND=dp) :: r(3) = 0.0_dp
END TYPE

TYPE eam_type
REAL(KIND=dp) :: f_embed, rho
REAL(KIND=dp) :: f_embed = 0.0_dp
REAL(KIND=dp) :: rho = 0.0_dp
END TYPE

TYPE quip_data_type
INTEGER, POINTER :: use_indices(:)
REAL(KIND=dp), POINTER :: force(:, :)
REAL(KIND=dp) :: virial(3, 3)
INTEGER, POINTER :: use_indices(:) => NULL()
REAL(KIND=dp), POINTER :: force(:, :) => NULL()
REAL(KIND=dp) :: virial(3, 3) = 0.0_dp
END TYPE

TYPE nequip_data_type
INTEGER, POINTER :: use_indices(:)
REAL(KIND=dp), POINTER :: force(:, :)
REAL(KIND=dp) :: virial(3, 3)
TYPE(torch_model_type) :: model
INTEGER, POINTER :: use_indices(:) => NULL()
REAL(KIND=dp), POINTER :: force(:, :) => NULL()
REAL(KIND=dp) :: virial(3, 3) = 0.0_dp
TYPE(torch_model_type) :: model
END TYPE

TYPE allegro_data_type
INTEGER, POINTER :: use_indices(:)
REAL(KIND=dp), POINTER :: force(:, :)
REAL(KIND=dp) :: virial(3, 3)
TYPE(torch_model_type) :: model
INTEGER, POINTER :: use_indices(:) => NULL()
REAL(KIND=dp), POINTER :: force(:, :) => NULL()
REAL(KIND=dp) :: virial(3, 3) = 0.0_dp
TYPE(torch_model_type) :: model
END TYPE

! **************************************************************************************************
TYPE fist_nonbond_env_type
INTEGER :: natom_types
INTEGER :: counter, last_update, num_update
LOGICAL :: do_nonbonded, shift_cutoff
CHARACTER(len=default_string_length) :: unit_type
REAL(KIND=dp) :: lup, aup, ei_scale14, &
vdw_scale14
REAL(KIND=dp) :: long_range_correction
REAL(KIND=dp), DIMENSION(:, :), POINTER :: rlist_cut, rlist_lowsq, ij_kind_full_fac
REAL(KIND=dp), DIMENSION(:), POINTER :: charges
TYPE(fist_neighbor_type), POINTER :: nonbonded
TYPE(pair_potential_pp_type), POINTER :: potparm14, potparm
TYPE(cell_type), POINTER :: cell_last_update
TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update, r_last_update_pbc
TYPE(pos_type), DIMENSION(:), POINTER :: rshell_last_update_pbc
TYPE(pos_type), DIMENSION(:), POINTER :: rcore_last_update_pbc
TYPE(eam_type), DIMENSION(:), POINTER :: eam_data
TYPE(quip_data_type), POINTER :: quip_data
TYPE(nequip_data_type), POINTER :: nequip_data
TYPE(allegro_data_type), POINTER :: allegro_data
INTEGER :: natom_types = -1
INTEGER :: counter = -1
INTEGER :: last_update = -1
INTEGER :: num_update = -1
LOGICAL :: do_nonbonded = .FALSE.
LOGICAL :: shift_cutoff = .FALSE.
CHARACTER(len=default_string_length) :: unit_type = ""
REAL(KIND=dp) :: lup = 0.0_dp
REAL(KIND=dp) :: aup = 0.0_dp
REAL(KIND=dp) :: ei_scale14 = 0.0_dp
REAL(KIND=dp) :: vdw_scale14 = 0.0_dp
REAL(KIND=dp) :: long_range_correction = 0.0_dp
REAL(KIND=dp), DIMENSION(:, :), POINTER :: rlist_cut => NULL()
REAL(KIND=dp), DIMENSION(:, :), POINTER :: rlist_lowsq => NULL()
REAL(KIND=dp), DIMENSION(:, :), POINTER :: ij_kind_full_fac => NULL()
REAL(KIND=dp), DIMENSION(:), POINTER :: charges => NULL()
TYPE(fist_neighbor_type), POINTER :: nonbonded => NULL()
TYPE(pair_potential_pp_type), POINTER :: potparm14 => NULL()
TYPE(pair_potential_pp_type), POINTER :: potparm => NULL()
TYPE(cell_type), POINTER :: cell_last_update => NULL()
TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update => NULL()
TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update_pbc => NULL()
TYPE(pos_type), DIMENSION(:), POINTER :: rshell_last_update_pbc => NULL()
TYPE(pos_type), DIMENSION(:), POINTER :: rcore_last_update_pbc => NULL()
TYPE(eam_type), DIMENSION(:), POINTER :: eam_data => NULL()
TYPE(quip_data_type), POINTER :: quip_data => NULL()
TYPE(nequip_data_type), POINTER :: nequip_data => NULL()
TYPE(allegro_data_type), POINTER :: allegro_data => NULL()
END TYPE fist_nonbond_env_type

CONTAINS
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32 changes: 19 additions & 13 deletions src/qs_diis_types.F
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Original file line number Diff line number Diff line change
Expand Up @@ -41,9 +41,11 @@ MODULE qs_diis_types
!> \author Matthias Krack
! **************************************************************************************************
TYPE qs_diis_buffer_type
INTEGER :: nbuffer, ncall
TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: error, param
REAL(KIND=dp), DIMENSION(:, :), POINTER :: b_matrix
INTEGER :: nbuffer = -1
INTEGER :: ncall = -1
TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: error => NULL()
TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: param => NULL()
REAL(KIND=dp), DIMENSION(:, :), POINTER :: b_matrix => NULL()
END TYPE qs_diis_buffer_type

! **************************************************************************************************
Expand All @@ -54,7 +56,7 @@ MODULE qs_diis_types
!> \author fawzi
! **************************************************************************************************
TYPE qs_diis_buffer_p_type
TYPE(qs_diis_buffer_type), POINTER :: diis_buffer
TYPE(qs_diis_buffer_type), POINTER :: diis_buffer => NULL()
END TYPE qs_diis_buffer_p_type

! **************************************************************************************************
Expand All @@ -65,13 +67,15 @@ MODULE qs_diis_types
!> \author fwaq
! **************************************************************************************************
TYPE qs_diis_buffer_type_sparse
INTEGER :: nbuffer, ncall
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: error, param
REAL(KIND=dp), DIMENSION(:, :), POINTER :: b_matrix
INTEGER :: nbuffer = -1
INTEGER :: ncall = -1
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: error => NULL()
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: param => NULL()
REAL(KIND=dp), DIMENSION(:, :), POINTER :: b_matrix => NULL()
END TYPE qs_diis_buffer_type_sparse

TYPE qs_diis_buffer_p_type_sparse
TYPE(qs_diis_buffer_type_sparse), POINTER :: diis_buffer
TYPE(qs_diis_buffer_type_sparse), POINTER :: diis_buffer => NULL()
END TYPE qs_diis_buffer_p_type_sparse

! **************************************************************************************************
Expand All @@ -82,14 +86,16 @@ MODULE qs_diis_types
!> \author Augustin Bussy
! **************************************************************************************************
TYPE qs_diis_buffer_type_kp
INTEGER :: nbuffer, ncall
TYPE(cp_cfm_type), DIMENSION(:), POINTER :: smat
TYPE(cp_cfm_type), DIMENSION(:, :, :), POINTER :: param, error
COMPLEX(KIND=dp), DIMENSION(:, :), POINTER :: b_matrix
INTEGER :: nbuffer = -1
INTEGER :: ncall = -1
TYPE(cp_cfm_type), DIMENSION(:), POINTER :: smat => NULL()
TYPE(cp_cfm_type), DIMENSION(:, :, :), POINTER :: param => NULL()
TYPE(cp_cfm_type), DIMENSION(:, :, :), POINTER :: error => NULL()
COMPLEX(KIND=dp), DIMENSION(:, :), POINTER :: b_matrix => NULL()
END TYPE qs_diis_buffer_type_kp

TYPE qs_diis_buffer_p_type_kp
TYPE(qs_diis_buffer_type_kp), POINTER :: diis_buffer
TYPE(qs_diis_buffer_type_kp), POINTER :: diis_buffer => NULL()
END TYPE qs_diis_buffer_p_type_kp

CONTAINS
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