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(git:f56c6e3)
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(git:f56c6e3)
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Input/output from the propagation via RT-BSE method. More...
Functions/Subroutines | |
| subroutine, public | print_rtbse_header_info (rtbse_env) |
| Writes the header and basic info to the standard output. | |
| subroutine, public | print_etrs_info (rtbse_env, step, metric) |
| Writes the update after single etrs iteration - only for log level > medium. | |
| subroutine, public | print_etrs_info_header (rtbse_env) |
| Writes the header for the etrs iteration updates - only for log level > medium. | |
| subroutine, public | print_timestep_info (rtbse_env, step, convergence, electron_num_re, etrs_num) |
| Writes the header for the etrs iteration updates - only for log level > low. | |
| subroutine, public | output_mos_contravariant (rtbse_env, rho, print_key_section) |
| Outputs the matrix in MO basis for matrix coefficients corresponding to contravariant operator, i.e. density matrix. | |
| subroutine, public | output_mos_covariant (rtbse_env, ham, print_key_section) |
| Outputs the matrix in MO basis for matrix components corresponding to covariant representation, i.e. the Hamiltonian matrix. | |
| subroutine, public | output_field (rtbse_env) |
| Prints the current field components into a file provided by input. | |
| subroutine, public | read_field (rtbse_env) |
| Reads the field from the files provided by input - useful for the continuation run. | |
| subroutine, public | output_moments (rtbse_env, rho) |
| Outputs the expectation value of moments from a given density matrix. | |
| subroutine, public | output_restart (rtbse_env, rho, time_index) |
| Outputs the restart info (last finished iteration step) + restard density matrix. | |
| subroutine, public | read_restart (rtbse_env) |
| Reads the density matrix from restart files and updates the starting time. | |
Input/output from the propagation via RT-BSE method.
| subroutine, public rt_bse_io::print_rtbse_header_info | ( | type(rtbse_env_type) | rtbse_env | ) |
Writes the header and basic info to the standard output.
| rtbse_env | Entry point - rtbse environment |
Definition at line 76 of file rt_bse_io.F.
| subroutine, public rt_bse_io::print_etrs_info | ( | type(rtbse_env_type) | rtbse_env, |
| integer | step, | ||
| real(kind=dp) | metric | ||
| ) |
Writes the update after single etrs iteration - only for log level > medium.
| rtbse_env | Entry point - rtbse environment |
Definition at line 125 of file rt_bse_io.F.
| subroutine, public rt_bse_io::print_etrs_info_header | ( | type(rtbse_env_type) | rtbse_env | ) |
Writes the header for the etrs iteration updates - only for log level > medium.
| rtbse_env | Entry point - rtbse environment |
Definition at line 142 of file rt_bse_io.F.
| subroutine, public rt_bse_io::print_timestep_info | ( | type(rtbse_env_type) | rtbse_env, |
| integer | step, | ||
| real(kind=dp) | convergence, | ||
| real(kind=dp) | electron_num_re, | ||
| integer | etrs_num | ||
| ) |
Writes the header for the etrs iteration updates - only for log level > low.
| rtbse_env | Entry point - rtbse environment |
Definition at line 157 of file rt_bse_io.F.
| subroutine, public rt_bse_io::output_mos_contravariant | ( | type(rtbse_env_type) | rtbse_env, |
| type(cp_cfm_type), dimension(:), pointer | rho, | ||
| type(section_vals_type), pointer | print_key_section | ||
| ) |
Outputs the matrix in MO basis for matrix coefficients corresponding to contravariant operator, i.e. density matrix.
| rtbse_env | Entry point - gwbse environment |
| rho | Density matrix in AO basis |
| rtp_section | RTP input section |
Definition at line 183 of file rt_bse_io.F.
| subroutine, public rt_bse_io::output_mos_covariant | ( | type(rtbse_env_type) | rtbse_env, |
| type(cp_cfm_type), dimension(:), pointer | ham, | ||
| type(section_vals_type), pointer | print_key_section | ||
| ) |
Outputs the matrix in MO basis for matrix components corresponding to covariant representation, i.e. the Hamiltonian matrix.
| rtbse_env | Entry point - gwbse environment |
| cohsex | cohsex matrix in AO basis, covariant representation |
| rtp_section | RTP input section |
Definition at line 233 of file rt_bse_io.F.
| subroutine, public rt_bse_io::output_field | ( | type(rtbse_env_type) | rtbse_env | ) |
Prints the current field components into a file provided by input.
| rtbse_env | Entry point - gwbse environment |
| rtp_section | RTP input section |
Definition at line 271 of file rt_bse_io.F.
| subroutine, public rt_bse_io::read_field | ( | type(rtbse_env_type) | rtbse_env | ) |
Reads the field from the files provided by input - useful for the continuation run.
| rtbse_env | Entry point - gwbse environment |
| rtp_section | RTP input section |
Definition at line 301 of file rt_bse_io.F.
| subroutine, public rt_bse_io::output_moments | ( | type(rtbse_env_type) | rtbse_env, |
| type(cp_cfm_type), dimension(:), pointer | rho | ||
| ) |
Outputs the expectation value of moments from a given density matrix.
| rtbse_env | Entry point - gwbse environment |
| rho | Density matrix in AO basis |
| rtp_section | RTP section of the input parameters, where moments destination may be present |
Definition at line 337 of file rt_bse_io.F.
| subroutine, public rt_bse_io::output_restart | ( | type(rtbse_env_type), pointer | rtbse_env, |
| type(cp_cfm_type), dimension(:), pointer | rho, | ||
| integer | time_index | ||
| ) |
Outputs the restart info (last finished iteration step) + restard density matrix.
| restart_section | Print key section for the restart files |
| rho | Density matrix in AO basis |
| time_index | Time index to be written into the info file |
Definition at line 376 of file rt_bse_io.F.
| subroutine, public rt_bse_io::read_restart | ( | type(rtbse_env_type), pointer | rtbse_env | ) |
Reads the density matrix from restart files and updates the starting time.
| restart_section | Print key section for the restart files |
| rho | Density matrix in AO basis |
| time_index | Time index to be written into the info file |
Definition at line 420 of file rt_bse_io.F.
1.9.8