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| subroutine | global_oct_m::conf_init (this) |
| | Initialiser for conf_t. More...
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| subroutine, public | global_oct_m::global_init (communicator) |
| | Initialise Octopus. More...
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| subroutine, public | global_oct_m::init_octopus_globals (comm) |
| | Initialise Octopus-specific global constants and files. This routine performs no initialisation calls to the MPI library and is suitable as an entry point for serial Octopus utilities: call init_octopus_globals(SERIAL_DUMMY_COMM) More...
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| subroutine, public | global_oct_m::global_end () |
| | Finalise parser varinfo file, and MPI. More...
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| real(real64) pure function | global_oct_m::doptional_default (opt, def) |
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| complex(real64) pure function | global_oct_m::zoptional_default (opt, def) |
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| integer pure function | global_oct_m::ioptional_default (opt, def) |
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| integer(int64) pure function | global_oct_m::loptional_default (opt, def) |
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| logical pure function | global_oct_m::looptional_default (opt, def) |
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| character(len=80) pure function | global_oct_m::soptional_default (opt, def) |
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| logical pure function, public | global_oct_m::not_in_openmp () |
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| character(len=len(str1)+len(str2)) function | global_oct_m::cat (str1, str2) |
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| integer(int64) pure function | global_oct_m::bitand48 (val1, val2) |
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| integer(int64) pure function | global_oct_m::bitand84 (val1, val2) |
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| integer(int64) pure function | global_oct_m::bitand88 (val1, val2) |
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| integer(int32) pure function | global_oct_m::bitand44 (val1, val2) |
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| integer(int64) pure function | global_oct_m::i4_to_i8_0 (ii) |
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| integer(int32) pure function | global_oct_m::i8_to_i4_0 (ii) |
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| pure integer(int64) function, dimension(lbound(ii, 1, kind=int64):ubound(ii, 1, kind=int64)) | global_oct_m::i4_to_i8_1 (ii) |
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| pure integer(int32) function, dimension(lbound(ii, 1, kind=int64):ubound(ii, 1, kind=int64)) | global_oct_m::i8_to_i4_1 (ii) |
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| integer, parameter, public | global_oct_m::max_path_len =512 |
| | Public types, variables and procedures. More...
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| integer, parameter, public | global_oct_m::max_output_types =44 |
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| type(conf_t), public | global_oct_m::conf |
| | Global instance of Octopus configuration. More...
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| real(real64), parameter, public | global_oct_m::r_small = 1e-8_real64 |
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| real(real64), parameter, public | global_oct_m::r_min_atom_dist = 1e-3_real64 |
| | Minimal distance between two distinguishable atoms. More...
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| real(real64), parameter, public | global_oct_m::m_pi = 3.1415926535897932384626433832795029_real64 |
| | some mathematical constants More...
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| real(real64), parameter, public | global_oct_m::m_e = 2.7182818284590452353602874713526625_real64 |
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| real(real64), parameter, public | global_oct_m::m_zero = 0.0_real64 |
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| real(real64), parameter, public | global_oct_m::m_one = 1.0_real64 |
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| real(real64), parameter, public | global_oct_m::m_two = 2.0_real64 |
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| real(real64), parameter, public | global_oct_m::m_three = 3.0_real64 |
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| real(real64), parameter, public | global_oct_m::m_four = 4.0_real64 |
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| real(real64), parameter, public | global_oct_m::m_five = 5.0_real64 |
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| real(real64), parameter, public | global_oct_m::m_half = 0.5_real64 |
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| real(real64), parameter, public | global_oct_m::m_third = M_ONE/M_THREE |
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| real(real64), parameter, public | global_oct_m::m_twothird = M_TWO/M_THREE |
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| real(real64), parameter, public | global_oct_m::m_fourth = M_ONE/M_FOUR |
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| complex(real64), parameter, public | global_oct_m::m_z0 = (0.0_real64, 0.0_real64) |
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| complex(real64), parameter, public | global_oct_m::m_z1 = (1.0_real64, 0.0_real64) |
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| complex(real64), parameter, public | global_oct_m::m_z2 = (2.0_real64, 0.0_real64) |
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| complex(real64), parameter, public | global_oct_m::m_z2i = (0.0_real64, 2.0_real64) |
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| complex(real64), parameter, public | global_oct_m::m_zi = (0.0_real64, 1.0_real64) |
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| real(real64), parameter, public | global_oct_m::m_epsilon = epsilon(M_ONE) |
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| real(real64), parameter, public | global_oct_m::m_tiny = tiny(M_ONE) |
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| real(real64), parameter, public | global_oct_m::m_huge = huge(M_ONE) |
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| real(real64), parameter, public | global_oct_m::m_min_exp_arg = -650_real64 |
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| real(real64), parameter, public | global_oct_m::m_max_exp_arg = 700_real64 |
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| real(real64), parameter, public | global_oct_m::m_min_occ = 1.0e-10_real64 |
| | Minimal occupation that is considered to be non-zero. More...
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| real(real64), parameter, public | global_oct_m::m_min_density = 1.0e-20_real64 |
| | Minimal density that is considered to be non-zero. More...
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| real(real64), parameter, public | global_oct_m::lmm_r_single_atom = 100.0_real64 |
| | Default local magnetic moments sphere radius for an isolated system. More...
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| real(real64), parameter, public | global_oct_m::p_a_b = 0.52917720859_real64 |
| | some physical constants More...
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| real(real64), parameter, public | global_oct_m::p_ang = M_ONE / P_a_B |
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| real(real64), parameter, public | global_oct_m::p_ry = 13.60569193_real64 |
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| real(real64), parameter, public | global_oct_m::p_ev = M_ONE / P_Ry |
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| real(real64), parameter, public | global_oct_m::p_kb = 8.617343e-5_real64/(M_TWO*P_Ry) |
| | Boltzmann constant in Ha/K. More...
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| real(real64), parameter, public | global_oct_m::p_c = 137.035999679_real64 |
| | Electron gyromagnetic ratio, see Phys. Rev. Lett. 130, 071801 (2023) More...
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| real(real64), parameter, public | global_oct_m::p_g = 2.00231930436118_real64 |
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| real(real64), parameter, public | global_oct_m::p_proton_charge = -1.0_real64 |
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| real(real64), parameter, public | global_oct_m::p_ep = M_ONE/(M_FOUR*M_Pi) |
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| real(real64), parameter, public | global_oct_m::p_mu = M_FOUR*M_PI/(P_c**2) |
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| integer, public | global_oct_m::stderr |
| | the standard input and output More...
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| integer, public | global_oct_m::stdin |
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| integer, public | global_oct_m::stdout |
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| integer, public | global_oct_m::s_epoch_sec |
| | global epoch time (time at startup) More...
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| integer, public | global_oct_m::s_epoch_usec |
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| character(len=80), dimension(50), public | global_oct_m::sub_stack |
| | The stack. More...
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| real(real64), dimension(50), public | global_oct_m::time_stack |
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| integer, public | global_oct_m::no_sub_stack = 0 |
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| logical, public | global_oct_m::in_profiling_mode = .false. |
| | Same for profiling mode. More...
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| integer, public | global_oct_m::global_alloc_err |
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| integer(int64), public | global_oct_m::global_sizeof |
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| character(len=100), public | global_oct_m::global_alloc_errmsg |
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| character(len= *), parameter, public | global_oct_m::gs_dir = "gs/" |
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| character(len= *), parameter, public | global_oct_m::td_dir = "td/" |
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| character(len= *), parameter, public | global_oct_m::static_dir = "static/" |
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| character(len= *), parameter, public | global_oct_m::em_resp_dir = "em_resp/" |
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| character(len= *), parameter, public | global_oct_m::em_resp_fd_dir = "em_resp_fd/" |
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| character(len= *), parameter, public | global_oct_m::kdotp_dir = "kdotp/" |
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| character(len= *), parameter, public | global_oct_m::vib_modes_dir = "vib_modes/" |
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| character(len= *), parameter, public | global_oct_m::vdw_dir = "vdw/" |
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| character(len= *), parameter, public | global_oct_m::casida_dir = "casida/" |
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| character(len= *), parameter, public | global_oct_m::oct_dir = "opt-control/" |
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| character(len= *), parameter, public | global_oct_m::pcm_dir = "pcm/" |
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| character(len= *), parameter, public | global_oct_m::partition_dir = "partition/" |
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| type(mpi_comm), parameter, public | global_oct_m::serial_dummy_comm = MPI_COMM_UNDEFINED |
| | Alias MPI_COMM_UNDEFINED for the specific use case of initialising Octopus utilities with no MPI support. More...
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1.9.4