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GW: Add default initializers, remove gw_env_create, and fix double free
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@JWilhelm
JWilhelm committed Aug 17, 2023
1 parent 5080151 commit 5b04093
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Showing 3 changed files with 70 additions and 68 deletions.
16 changes: 8 additions & 8 deletions src/gw_communication.F
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Original file line number Diff line number Diff line change
Expand Up @@ -26,18 +26,18 @@ MODULE gw_communication

PRIVATE

TYPE buffer_type
REAL(KIND=dp), DIMENSION(:), POINTER :: msg => NULL()
INTEGER, DIMENSION(:), POINTER :: sizes => NULL()
INTEGER, DIMENSION(:, :), POINTER :: indx => NULL()
INTEGER :: proc = -1
INTEGER :: msg_req = -1
END TYPE

CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'gw_communication'

PUBLIC :: global_matrix_to_local_matrix, local_matrix_to_global_matrix

TYPE buffer_type
REAL(KIND=dp), DIMENSION(:), POINTER :: msg
INTEGER, DIMENSION(:), POINTER :: sizes
INTEGER, DIMENSION(:, :), POINTER :: indx
INTEGER :: proc
INTEGER :: msg_req
END TYPE

CONTAINS

! **************************************************************************************************
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120 changes: 61 additions & 59 deletions src/gw_types.F
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Original file line number Diff line number Diff line change
Expand Up @@ -37,7 +37,9 @@ MODULE gw_types

CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'gw_types'

PUBLIC :: gw_type, gw_env_release
PUBLIC :: gw_type

PUBLIC :: gw_env_release

TYPE gw_type

Expand All @@ -48,62 +50,62 @@ MODULE gw_types
REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: eigenvalues_scf, &
eigenvalues_G0W0
REAL(KIND=dp), DIMENSION(:, :, :), ALLOCATABLE :: eigenvalues_scGW0
REAL(KIND=dp) :: E_VBM_scf, &
E_CBM_scf, &
E_DBG_scf, &
E_IDBG_scf, &
E_VBM_G0W0, &
E_CBM_G0W0, &
E_DBG_G0W0, &
E_IDBG_G0W0
REAL(KIND=dp) :: E_VBM_scf = 0.0_dp, &
E_CBM_scf = 0.0_dp, &
E_DBG_scf = 0.0_dp, &
E_IDBG_scf = 0.0_dp, &
E_VBM_G0W0 = 0.0_dp, &
E_CBM_G0W0 = 0.0_dp, &
E_DBG_G0W0 = 0.0_dp, &
E_IDBG_G0W0 = 0.0_dp

! general parameters on molecular orbitals and basis sets
INTEGER :: n_ao, &
n_RI, &
n_spin, &
n_atom
INTEGER, DIMENSION(2) :: n_occ, &
n_vir
REAL(KIND=dp) :: spin_degeneracy
REAL(KIND=dp), DIMENSION(2) :: e_fermi
INTEGER :: n_ao = -1, &
n_RI = -1, &
n_spin = -1, &
n_atom = -1
INTEGER, DIMENSION(2) :: n_occ = [-1, -1], &
n_vir = [-1, -1]
REAL(KIND=dp) :: spin_degeneracy = 0.0_dp
REAL(KIND=dp), DIMENSION(2) :: e_fermi = [0.0_dp, 0.0_dp]

! kpoint mesh for chi, eps, W
INTEGER, DIMENSION(:), POINTER :: nkp_grid_chi_eps_W_input, &
nkp_grid_Sigma_input
INTEGER, DIMENSION(3) :: nkp_grid_chi_eps_W_orig, &
nkp_grid_chi_eps_W_extra
INTEGER :: nkp_chi_eps_W_orig, &
nkp_chi_eps_W_extra, &
ikp_local_start, &
ikp_local_end
TYPE(kpoint_type), POINTER :: kpoints_chi_eps_W, &
kpoints_Sigma
INTEGER :: size_lattice_sum_V
INTEGER, DIMENSION(:), POINTER :: nkp_grid_chi_eps_W_input => NULL(), &
nkp_grid_Sigma_input => NULL()
INTEGER, DIMENSION(3) :: nkp_grid_chi_eps_W_orig = [0, 0, 0], &
nkp_grid_chi_eps_W_extra = [0, 0, 0]
INTEGER :: nkp_chi_eps_W_orig = -1, &
nkp_chi_eps_W_extra = -1, &
ikp_local_start = -1, &
ikp_local_end = -1
TYPE(kpoint_type), POINTER :: kpoints_chi_eps_W => NULL(), &
kpoints_Sigma => NULL()
INTEGER :: size_lattice_sum_V = -1

! imaginary time and frequency grids
INTEGER :: num_time_freq_points, &
num_freq_points_fit
INTEGER :: num_time_freq_points = -1, &
num_freq_points_fit = -1
REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: imag_time_points, &
imag_freq_points, &
imag_freq_points_fit
REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: weights_cos_t_to_w, &
weights_cos_w_to_t, &
weights_sin_t_to_w
INTEGER :: nparam_pade, &
num_points_per_magnitude
REAL(KIND=dp) :: freq_max_fit, &
regularization_minimax, &
stabilize_exp
INTEGER :: nparam_pade = -1, &
num_points_per_magnitude = -1
REAL(KIND=dp) :: freq_max_fit = 0.0_dp, &
regularization_minimax = 0.0_dp, &
stabilize_exp = 0.0_dp

! filter threshold for matrix-tensor operations
REAL(KIND=dp) :: eps_filter, &
eps_3c_int, &
eps_atom_grid_2d_mat
REAL(KIND=dp) :: eps_filter = 0.0_dp, &
eps_3c_int = 0.0_dp, &
eps_atom_grid_2d_mat = 0.0_dp

! threshold for inverting ao overlap matrix, RI matrices
REAL(KIND=dp) :: eps_eigval_mat_s, &
eps_eigval_mat_RI, &
regularization_RI
REAL(KIND=dp) :: eps_eigval_mat_s = 0.0_dp, &
eps_eigval_mat_RI = 0.0_dp, &
regularization_RI = 0.0_dp

! global full matrices used in GW
TYPE(cp_fm_type) :: fm_s_Gamma
Expand Down Expand Up @@ -147,28 +149,29 @@ MODULE gw_types
! mat_M_inv_kp_loc

! parameters and data for parallelization
INTEGER :: tensor_group_size, &
tensor_group_color, &
num_tensor_groups, &
kp_diag_group_size, &
kp_diag_group_color, &
num_kp_diag_groups, &
min_block_size
TYPE(mp_para_env_type), POINTER :: para_env, &
para_env_tensor, &
para_env_kp_diag
INTEGER :: tensor_group_size = -1, &
tensor_group_color = -1, &
num_tensor_groups = -1, &
kp_diag_group_size = -1, &
kp_diag_group_color = -1, &
num_kp_diag_groups = -1, &
min_block_size = -1
TYPE(mp_para_env_type), POINTER :: para_env => NULL(), &
para_env_tensor => NULL(), &
para_env_kp_diag => NULL()
! parallelization: two different atom ranges for tensor group
! JW 2del
! TYPE(particle_type), DIMENSION(:), POINTER :: particle_subset_i, &
! particle_subset_j
INTEGER :: atom_i_start, &
atom_i_end, &
atom_j_start, &
atom_j_end, &
n_atom_ij
INTEGER :: atom_i_start = -1, &
atom_i_end = -1, &
atom_j_start = -1, &
atom_j_end = -1, &
n_atom_ij = -1

REAL(KIND=dp) :: t1, t2
INTEGER :: unit_nr
REAL(KIND=dp) :: t1 = 0.0_dp, &
t2 = 0.0_dp
INTEGER :: unit_nr = 0

! parameters and data for basis sets
TYPE(gto_basis_set_p_type), ALLOCATABLE, &
Expand Down Expand Up @@ -197,7 +200,6 @@ SUBROUTINE gw_env_release(gw_env)

CPASSERT(ASSOCIATED(gw_env))

IF (ASSOCIATED(gw_env%nkp_grid_chi_eps_W_input)) DEALLOCATE (gw_env%nkp_grid_chi_eps_W_input)
IF (ASSOCIATED(gw_env%kpoints_chi_eps_W)) CALL kpoint_release(gw_env%kpoints_chi_eps_W)
IF (ASSOCIATED(gw_env%kpoints_Sigma)) CALL kpoint_release(gw_env%kpoints_Sigma)

Expand Down
2 changes: 1 addition & 1 deletion src/qs_environment_types.F
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Original file line number Diff line number Diff line change
Expand Up @@ -292,7 +292,7 @@ MODULE qs_environment_types
! a history for the broyden ot
REAL(KIND=dp) :: broyden_adaptive_sigma
TYPE(mp2_type), POINTER :: mp2_env => NULL()
TYPE(gw_type), POINTER :: gw_env
TYPE(gw_type), POINTER :: gw_env => NULL()
TYPE(kg_environment_type), POINTER :: kg_env
TYPE(wannier_centres_type), POINTER, DIMENSION(:) :: WannierCentres => NULL()
TYPE(molecular_scf_guess_env_type), POINTER :: molecular_scf_guess_env => NULL()
Expand Down

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