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removed repeated kpoint_init_cell_index_simple from gw_utils and removed wrong and unnecessary subroutine remove_soc_outside_energy_window_ao from soc_pseudopotential_methods.F
This commit is contained in:
Shridhar
Ole Schütt
parent
3bf5ae02eb
commit
3c2ea2d94a
2 changed files with 2 additions and 137 deletions
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@ -74,7 +74,6 @@ MODULE gw_utils
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dp,&
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int_8
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USE kpoint_k_r_trafo_simple, ONLY: rs_to_kp
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USE kpoint_methods, ONLY: kpoint_init_cell_index
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USE kpoint_types, ONLY: get_kpoint_info,&
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kpoint_create,&
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kpoint_type
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@ -136,7 +135,7 @@ MODULE gw_utils
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PRIVATE
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PUBLIC :: create_and_init_bs_env_for_gw, de_init_bs_env, get_i_j_atoms, &
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kpoint_init_cell_index_simple, compute_xkp, time_to_freq, analyt_conti_and_print, &
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compute_xkp, time_to_freq, analyt_conti_and_print, &
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add_R, is_cell_in_index_to_cell, get_V_tr_R, power
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CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'gw_utils'
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@ -588,34 +587,6 @@ CONTAINS
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END SUBROUTINE setup_kpoints_chi_eps_W
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! **************************************************************************************************
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!> \brief ...
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!> \param kpoints ...
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!> \param qs_env ...
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! **************************************************************************************************
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SUBROUTINE kpoint_init_cell_index_simple(kpoints, qs_env)
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TYPE(kpoint_type), POINTER :: kpoints
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TYPE(qs_environment_type), POINTER :: qs_env
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CHARACTER(LEN=*), PARAMETER :: routineN = 'kpoint_init_cell_index_simple'
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INTEGER :: handle
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TYPE(dft_control_type), POINTER :: dft_control
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TYPE(mp_para_env_type), POINTER :: para_env
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TYPE(neighbor_list_set_p_type), DIMENSION(:), &
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POINTER :: sab_orb
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CALL timeset(routineN, handle)
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NULLIFY (dft_control, para_env, sab_orb)
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CALL get_qs_env(qs_env=qs_env, para_env=para_env, dft_control=dft_control, sab_orb=sab_orb)
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CALL kpoint_init_cell_index(kpoints, sab_orb, para_env, dft_control)
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CALL timestop(handle)
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END SUBROUTINE kpoint_init_cell_index_simple
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! **************************************************************************************************
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!> \brief ...
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!> \param xkp ...
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@ -20,18 +20,11 @@ MODULE soc_pseudopotential_methods
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dbcsr_type_antisymmetric,&
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dbcsr_type_no_symmetry
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USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
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USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
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copy_fm_to_dbcsr,&
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dbcsr_allocate_matrix_set,&
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USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
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dbcsr_deallocate_matrix_set
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USE cp_fm_types, ONLY: cp_fm_create,&
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cp_fm_get_info,&
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cp_fm_release,&
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cp_fm_type
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USE kinds, ONLY: dp
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USE kpoint_types, ONLY: get_kpoint_info,&
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kpoint_type
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USE parallel_gemm_api, ONLY: parallel_gemm
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USE particle_types, ONLY: particle_type
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USE qs_environment_types, ONLY: get_qs_env,&
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qs_environment_type
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@ -49,7 +42,6 @@ MODULE soc_pseudopotential_methods
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CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'soc_pseudopotential_methods'
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PUBLIC :: V_SOC_xyz_from_pseudopotential, &
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remove_soc_outside_energy_window_ao, &
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remove_soc_outside_energy_window_mo
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CONTAINS
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@ -187,104 +179,6 @@ CONTAINS
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END SUBROUTINE V_SOC_xyz_from_pseudopotential
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! **************************************************************************************************
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!> \brief Remove SOC outside of energy window (otherwise, numerical problems arise
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!> because energetically low semicore states and energetically very high
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!> unbound states couple to the states around the Fermi level).
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!> This routine is for mat_V_SOC_xyz being in the atomic-orbital (ao) basis.
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!> \param mat_V_SOC_xyz ...
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!> \param e_win ...
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!> \param fm_mo_coeff ...
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!> \param homo ...
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!> \param eigenval ...
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!> \param fm_s ...
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! **************************************************************************************************
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SUBROUTINE remove_soc_outside_energy_window_ao(mat_V_SOC_xyz, e_win, fm_mo_coeff, homo, &
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eigenval, fm_s)
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TYPE(dbcsr_p_type), DIMENSION(:) :: mat_V_SOC_xyz
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REAL(KIND=dp) :: e_win
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TYPE(cp_fm_type) :: fm_mo_coeff
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INTEGER :: homo
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REAL(KIND=dp), DIMENSION(:) :: eigenval
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TYPE(cp_fm_type) :: fm_s
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CHARACTER(LEN=*), PARAMETER :: routineN = 'remove_soc_outside_energy_window_ao'
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INTEGER :: handle, i_glob, iiB, j_glob, jjB, nao, &
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ncol_local, nrow_local, xyz
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INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
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REAL(KIND=dp) :: E_HOMO, E_i, E_j, E_LUMO
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TYPE(cp_fm_type) :: fm_V_ao, fm_V_mo, fm_work
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CALL timeset(routineN, handle)
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CALL cp_fm_create(fm_work, fm_s%matrix_struct)
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CALL cp_fm_create(fm_V_ao, fm_s%matrix_struct)
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CALL cp_fm_create(fm_V_mo, fm_s%matrix_struct)
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CALL cp_fm_get_info(matrix=fm_s, &
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nrow_local=nrow_local, &
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ncol_local=ncol_local, &
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row_indices=row_indices, &
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col_indices=col_indices)
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nao = SIZE(eigenval)
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E_HOMO = eigenval(homo)
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E_LUMO = eigenval(homo + 1)
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DO xyz = 1, 3
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CALL copy_dbcsr_to_fm(mat_V_SOC_xyz(xyz)%matrix, fm_V_ao)
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! V_MO = C^T*V_AO*C
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CALL parallel_gemm(transa="N", transb="N", m=nao, n=nao, k=nao, alpha=1.0_dp, &
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matrix_a=fm_V_ao, matrix_b=fm_mo_coeff, beta=0.0_dp, matrix_c=fm_work)
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CALL parallel_gemm(transa="T", transb="N", m=nao, n=nao, k=nao, alpha=1.0_dp, &
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matrix_a=fm_mo_coeff, matrix_b=fm_work, beta=0.0_dp, matrix_c=fm_V_mo)
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DO jjB = 1, ncol_local
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j_glob = col_indices(jjB)
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DO iiB = 1, nrow_local
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i_glob = row_indices(iiB)
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E_i = eigenval(i_glob)
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E_j = eigenval(j_glob)
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IF (E_i < E_HOMO - 0.5_dp*e_win .OR. E_i > E_LUMO + 0.5_dp*e_win .OR. &
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E_j < E_HOMO - 0.5_dp*e_win .OR. E_j > E_LUMO + 0.5_dp*e_win) THEN
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fm_V_mo%local_data(iiB, jjB) = 0.0_dp
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END IF
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END DO
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END DO
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! V_AO = S*C*V_MO*C^T*S
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CALL parallel_gemm(transa="N", transb="T", m=nao, n=nao, k=nao, alpha=1.0_dp, &
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matrix_a=fm_V_mo, matrix_b=fm_mo_coeff, beta=0.0_dp, matrix_c=fm_work)
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CALL parallel_gemm(transa="N", transb="N", m=nao, n=nao, k=nao, alpha=1.0_dp, &
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matrix_a=fm_mo_coeff, matrix_b=fm_work, beta=0.0_dp, matrix_c=fm_V_ao)
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CALL parallel_gemm(transa="N", transb="N", m=nao, n=nao, k=nao, alpha=1.0_dp, &
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matrix_a=fm_s, matrix_b=fm_V_ao, beta=0.0_dp, matrix_c=fm_work)
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CALL parallel_gemm(transa="N", transb="N", m=nao, n=nao, k=nao, alpha=1.0_dp, &
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matrix_a=fm_work, matrix_b=fm_s, beta=0.0_dp, matrix_c=fm_V_ao)
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CALL copy_fm_to_dbcsr(fm_V_ao, mat_V_SOC_xyz(xyz)%matrix)
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END DO
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CALL cp_fm_release(fm_work)
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CALL cp_fm_release(fm_V_ao)
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CALL cp_fm_release(fm_V_mo)
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CALL timestop(handle)
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END SUBROUTINE remove_soc_outside_energy_window_ao
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! **************************************************************************************************
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!> \brief ...
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!> \param cfm_ks_spinor ...
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