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csr matrices in terms of pao basis.
svn-origin-rev: 18394
This commit is contained in:
Hossein Banihashemian
parent
d6bf8bf07a
commit
107a7acd2e
4 changed files with 176 additions and 8 deletions
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@ -126,6 +126,7 @@ CONTAINS
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! parse the ls_scf section and set derived quantities
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CALL ls_scf_init_read_write_input(input, ls_scf_env, unit_nr)
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dft_control%qs_control%pao = ls_scf_env%do_pao
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! set up the buffer for the history of matrices
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ls_scf_env%scf_history%nstore = ls_scf_env%extrapolation_order
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167
src/pao_io.F
167
src/pao_io.F
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@ -15,14 +15,21 @@ MODULE pao_io
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USE cp_files, ONLY: close_file,&
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open_file
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USE cp_log_handling, ONLY: cp_get_default_logger,&
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cp_logger_get_default_io_unit,&
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cp_logger_type
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USE cp_output_handling, ONLY: cp_print_key_finished_output,&
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USE cp_output_handling, ONLY: cp_p_file,&
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cp_print_key_finished_output,&
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cp_print_key_should_output,&
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cp_print_key_unit_nr
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USE cp_para_types, ONLY: cp_para_env_type
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USE dbcsr_api, ONLY: dbcsr_get_block_p,&
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dbcsr_get_info,&
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dbcsr_type
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USE input_section_types, ONLY: section_vals_type
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USE dbcsr_api, ONLY: &
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convert_dbcsr_to_csr, csr_create_from_dbcsr, csr_dbcsr_blkrow_dist, csr_destroy, csr_type, &
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csr_write, dbcsr_copy, dbcsr_desymmetrize, dbcsr_get_block_p, dbcsr_get_info, &
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dbcsr_has_symmetry, dbcsr_release, dbcsr_type
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USE dm_ls_scf_types, ONLY: ls_scf_env_type
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USE input_section_types, ONLY: section_vals_get_subs_vals,&
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section_vals_type,&
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section_vals_val_get
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USE kinds, ONLY: default_path_length,&
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default_string_length,&
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dp
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@ -50,6 +57,7 @@ MODULE pao_io
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PUBLIC :: pao_read_restart, pao_write_restart
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PUBLIC :: pao_read_raw, pao_kinds_ensure_equal
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PUBLIC :: pao_ioblock_type, pao_iokind_type
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PUBLIC :: pao_write_ks_matrix_csr, pao_write_s_matrix_csr
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! data types used by pao_read_raw()
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TYPE pao_ioblock_type
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@ -548,4 +556,153 @@ CONTAINS
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END SUBROUTINE write_restart_header
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!**************************************************************************************************
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!> \brief writing the KS matrix (in terms of the PAO basis) in csr format into a file
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!> \param qs_env qs environment
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!> \param ls_scf_env ls environment
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!> \author Mohammad Hossein Bani-Hashemian
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! **************************************************************************************************
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SUBROUTINE pao_write_ks_matrix_csr(qs_env, ls_scf_env)
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TYPE(qs_environment_type), POINTER :: qs_env
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TYPE(ls_scf_env_type), TARGET :: ls_scf_env
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CHARACTER(len=*), PARAMETER :: routineN = 'pao_write_ks_matrix_csr', &
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routineP = moduleN//':'//routineN
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CHARACTER(LEN=default_path_length) :: file_name, fileformat
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INTEGER :: handle, ispin, output_unit, unit_nr
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LOGICAL :: bin, do_kpoints, do_ks_csr_write, uptr
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REAL(KIND=dp) :: thld
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TYPE(cp_logger_type), POINTER :: logger
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TYPE(csr_type) :: ks_mat_csr
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TYPE(dbcsr_type) :: matrix_ks_nosym
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TYPE(section_vals_type), POINTER :: dft_section, input
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CALL timeset(routineN, handle)
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NULLIFY (dft_section)
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logger => cp_get_default_logger()
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output_unit = cp_logger_get_default_io_unit(logger)
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CALL get_qs_env(qs_env, input=input)
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dft_section => section_vals_get_subs_vals(input, "DFT")
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do_ks_csr_write = BTEST(cp_print_key_should_output(logger%iter_info, dft_section, &
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"PRINT%KS_CSR_WRITE"), cp_p_file)
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! NOTE: k-points has to be treated differently later. k-points has KS matrix as double pointer.
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CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
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IF (do_ks_csr_write .AND. (.NOT. do_kpoints)) THEN
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CALL section_vals_val_get(dft_section, "PRINT%KS_CSR_WRITE%THRESHOLD", r_val=thld)
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CALL section_vals_val_get(dft_section, "PRINT%KS_CSR_WRITE%UPPER_TRIANGULAR", l_val=uptr)
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CALL section_vals_val_get(dft_section, "PRINT%KS_CSR_WRITE%BINARY", l_val=bin)
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IF (bin) THEN
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fileformat = "UNFORMATTED"
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ELSE
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fileformat = "FORMATTED"
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END IF
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DO ispin = 1, SIZE(ls_scf_env%matrix_ks)
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IF (dbcsr_has_symmetry(ls_scf_env%matrix_ks(ispin))) THEN
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CALL dbcsr_desymmetrize(ls_scf_env%matrix_ks(ispin), matrix_ks_nosym)
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ELSE
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CALL dbcsr_copy(matrix_ks_nosym, ls_scf_env%matrix_ks(ispin))
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END IF
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CALL csr_create_from_dbcsr(matrix_ks_nosym, ks_mat_csr, csr_dbcsr_blkrow_dist)
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CALL convert_dbcsr_to_csr(matrix_ks_nosym, ks_mat_csr)
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WRITE (file_name, '(A,I0)') "PAO_KS_SPIN_", ispin
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unit_nr = cp_print_key_unit_nr(logger, dft_section, "PRINT%KS_CSR_WRITE", &
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extension=".csr", middle_name=TRIM(file_name), &
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file_status="REPLACE", file_form=fileformat)
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CALL csr_write(ks_mat_csr, unit_nr, upper_triangle=uptr, threshold=thld, binary=bin)
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CALL cp_print_key_finished_output(unit_nr, logger, dft_section, "PRINT%KS_CSR_WRITE")
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CALL csr_destroy(ks_mat_csr)
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CALL dbcsr_release(matrix_ks_nosym)
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END DO
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END IF
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CALL timestop(handle)
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END SUBROUTINE pao_write_ks_matrix_csr
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!**************************************************************************************************
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!> \brief writing the overlap matrix (in terms of the PAO basis) in csr format into a file
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!> \param qs_env qs environment
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!> \param ls_scf_env ls environment
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!> \author Mohammad Hossein Bani-Hashemian
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! **************************************************************************************************
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SUBROUTINE pao_write_s_matrix_csr(qs_env, ls_scf_env)
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TYPE(qs_environment_type), POINTER :: qs_env
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TYPE(ls_scf_env_type), TARGET :: ls_scf_env
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CHARACTER(len=*), PARAMETER :: routineN = 'pao_write_s_matrix_csr', &
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routineP = moduleN//':'//routineN
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CHARACTER(LEN=default_path_length) :: file_name, fileformat
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INTEGER :: handle, output_unit, unit_nr
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LOGICAL :: bin, do_kpoints, do_s_csr_write, uptr
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REAL(KIND=dp) :: thld
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TYPE(cp_logger_type), POINTER :: logger
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TYPE(csr_type) :: s_mat_csr
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TYPE(dbcsr_type) :: matrix_s_nosym
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TYPE(section_vals_type), POINTER :: dft_section, input
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CALL timeset(routineN, handle)
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NULLIFY (dft_section)
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logger => cp_get_default_logger()
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output_unit = cp_logger_get_default_io_unit(logger)
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CALL get_qs_env(qs_env, input=input)
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dft_section => section_vals_get_subs_vals(input, "DFT")
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do_s_csr_write = BTEST(cp_print_key_should_output(logger%iter_info, dft_section, &
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"PRINT%S_CSR_WRITE"), cp_p_file)
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! NOTE: k-points has to be treated differently later. k-points has overlap matrix as double pointer.
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CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
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IF (do_s_csr_write .AND. (.NOT. do_kpoints)) THEN
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CALL section_vals_val_get(dft_section, "PRINT%S_CSR_WRITE%THRESHOLD", r_val=thld)
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CALL section_vals_val_get(dft_section, "PRINT%S_CSR_WRITE%UPPER_TRIANGULAR", l_val=uptr)
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CALL section_vals_val_get(dft_section, "PRINT%S_CSR_WRITE%BINARY", l_val=bin)
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IF (bin) THEN
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fileformat = "UNFORMATTED"
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ELSE
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fileformat = "FORMATTED"
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END IF
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IF (dbcsr_has_symmetry(ls_scf_env%matrix_s)) THEN
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CALL dbcsr_desymmetrize(ls_scf_env%matrix_s, matrix_s_nosym)
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ELSE
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CALL dbcsr_copy(matrix_s_nosym, ls_scf_env%matrix_s)
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END IF
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CALL csr_create_from_dbcsr(matrix_s_nosym, s_mat_csr, csr_dbcsr_blkrow_dist)
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CALL convert_dbcsr_to_csr(matrix_s_nosym, s_mat_csr)
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WRITE (file_name, '(A,I0)') "PAO_S"
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unit_nr = cp_print_key_unit_nr(logger, dft_section, "PRINT%S_CSR_WRITE", &
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extension=".csr", middle_name=TRIM(file_name), &
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file_status="REPLACE", file_form=fileformat)
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CALL csr_write(s_mat_csr, unit_nr, upper_triangle=uptr, threshold=thld, binary=bin)
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CALL cp_print_key_finished_output(unit_nr, logger, dft_section, "PRINT%S_CSR_WRITE")
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CALL csr_destroy(s_mat_csr)
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CALL dbcsr_release(matrix_s_nosym)
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END IF
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CALL timestop(handle)
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END SUBROUTINE pao_write_s_matrix_csr
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END MODULE pao_io
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@ -29,7 +29,9 @@ MODULE pao_main
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USE machine, ONLY: m_walltime
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USE pao_input, ONLY: parse_pao_section
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USE pao_io, ONLY: pao_read_restart,&
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pao_write_restart
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pao_write_ks_matrix_csr,&
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pao_write_restart,&
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pao_write_s_matrix_csr
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USE pao_methods, ONLY: &
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pao_add_forces, pao_build_core_hamiltonian, pao_build_diag_distribution, &
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pao_build_matrix_X, pao_build_orthogonalizer, pao_build_selector, pao_calc_energy, &
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@ -333,6 +335,11 @@ CONTAINS
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CALL timeset(routineN, handle)
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! print out the matrices here before pao_store_P converts them back into matrices in
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! terms of the primary basis
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CALL pao_write_ks_matrix_csr(qs_env, ls_scf_env)
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CALL pao_write_s_matrix_csr(qs_env, ls_scf_env)
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CALL pao_store_P(qs_env, ls_scf_env)
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IF (ls_scf_env%calculate_forces) CALL pao_add_forces(qs_env, ls_scf_env)
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@ -2834,8 +2834,11 @@ CONTAINS
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END IF
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! write csr matrices
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CALL write_ks_matrix_csr(qs_env, input)
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CALL write_s_matrix_csr(qs_env, input)
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! matrices in terms of the PAO basis will be taken care of in pao_post_scf.
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IF (.NOT. dft_control%qs_control%pao) THEN
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CALL write_ks_matrix_csr(qs_env, input)
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CALL write_s_matrix_csr(qs_env, input)
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END IF
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! write adjacency matrix
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CALL write_adjacency_matrix(qs_env, input)
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