Octopus
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Data Types | |
interface | assert_die |
This function is defined in messages.F90. More... | |
interface | bitand |
type | conf_t |
interface | i4_to_i8 |
interface | i8_to_i4 |
interface | operator(+) |
interface | optional_default |
Functions/Subroutines | |
subroutine, public | global_init (is_serial) |
subroutine, public | global_end () |
real(8) pure function | doptional_default (opt, def) |
complex(8) pure function | zoptional_default (opt, def) |
integer pure function | ioptional_default (opt, def) |
integer(i8) pure function | loptional_default (opt, def) |
logical pure function | looptional_default (opt, def) |
character(len=80) pure function | soptional_default (opt, def) |
logical function, public | not_in_openmp () |
character(len=len(str1)+len(str2)) function | cat (str1, str2) |
integer(i8) pure function | bitand48 (val1, val2) |
integer(i8) pure function | bitand84 (val1, val2) |
integer(i8) pure function | bitand88 (val1, val2) |
integer(i4) pure function | bitand44 (val1, val2) |
integer(i8) pure function | i4_to_i8_0 (ii) |
integer(i4) pure function | i8_to_i4_0 (ii) |
pure integer(i8) function, dimension(lbound(ii, 1, kind=i8):ubound(ii, 1, kind=i8)) | i4_to_i8_1 (ii) |
pure integer(i4) function, dimension(lbound(ii, 1, kind=i8):ubound(ii, 1, kind=i8)) | i8_to_i4_1 (ii) |
Variables | |
integer, parameter, public | max_path_len =512 |
Public types, variables and procedures. More... | |
integer, parameter, public | max_output_types =43 |
type(conf_t), public | conf |
real(8), parameter, public | r_small = 1e-8_8 |
real(8), parameter, public | r_min_atom_dist = 1e-3_8 |
Minimal distance between two distinguishable atoms. More... | |
real(8), parameter, public | m_pi = 3.1415926535897932384626433832795029_8 |
some mathematical constants More... | |
real(8), parameter, public | m_e = 2.7182818284590452353602874713526625_8 |
real(8), parameter, public | m_zero = 0.0_8 |
real(8), parameter, public | m_one = 1.0_8 |
real(8), parameter, public | m_two = 2.0_8 |
real(8), parameter, public | m_three = 3.0_8 |
real(8), parameter, public | m_four = 4.0_8 |
real(8), parameter, public | m_five = 5.0_8 |
real(8), parameter, public | m_half = 0.5_8 |
real(8), parameter, public | m_third = M_ONE/M_THREE |
real(8), parameter, public | m_twothird = M_TWO/M_THREE |
real(8), parameter, public | m_fourth = M_ONE/M_FOUR |
complex(8), parameter, public | m_z0 = (0.0_8, 0.0_8) |
complex(8), parameter, public | m_z1 = (1.0_8, 0.0_8) |
complex(8), parameter, public | m_z2 = (2.0_8, 0.0_8) |
complex(8), parameter, public | m_z2i = (0.0_8, 2.0_8) |
complex(8), parameter, public | m_zi = (0.0_8, 1.0_8) |
real(8), parameter, public | m_epsilon = epsilon(M_ONE) |
real(8), parameter, public | m_tiny = tiny(M_ONE) |
real(8), parameter, public | m_huge = huge(M_ONE) |
real(8), parameter, public | m_min_exp_arg = -650_8 |
real(8), parameter, public | m_max_exp_arg = 700_8 |
real(8), parameter, public | p_a_b = 0.52917720859_8 |
some physical constants More... | |
real(8), parameter, public | p_ang = M_ONE / P_a_B |
real(8), parameter, public | p_ry = 13.60569193_8 |
real(8), parameter, public | p_ev = M_ONE / P_Ry |
real(8), parameter, public | p_kb = 8.617343e-5_8/(M_TWO*P_Ry) |
Boltzmann constant in Ha/K. More... | |
real(8), parameter, public | p_c = 137.035999679_8 |
real(8), parameter, public | p_g = 2.0023193043768_8 |
Electron gyromagnetic ratio. More... | |
real(8), parameter, public | p_proton_charge = -1.0_8 |
real(8), parameter, public | p_ep = M_ONE/(M_FOUR*M_Pi) |
real(8), parameter, public | p_mu = M_FOUR*M_PI/(P_c**2) |
integer, public | stderr |
the standard input and output More... | |
integer, public | stdin |
integer, public | stdout |
integer, public | s_epoch_sec |
global epoch time (time at startup) More... | |
integer, public | s_epoch_usec |
character(len=80), dimension(50), public | sub_stack |
The stack. More... | |
real(8), dimension(50), public | time_stack |
integer, public | no_sub_stack = 0 |
logical, public | in_profiling_mode = .false. |
Same for profiling mode. More... | |
integer, public | global_alloc_err |
integer(i8), public | global_sizeof |
character(len=100), public | global_alloc_errmsg |
character(len= *), parameter, public | gs_dir = "gs/" |
character(len= *), parameter, public | td_dir = "td/" |
character(len= *), parameter, public | static_dir = "static/" |
character(len= *), parameter, public | em_resp_dir = "em_resp/" |
character(len= *), parameter, public | em_resp_fd_dir = "em_resp_fd/" |
character(len= *), parameter, public | kdotp_dir = "kdotp/" |
character(len= *), parameter, public | vib_modes_dir = "vib_modes/" |
character(len= *), parameter, public | vdw_dir = "vdw/" |
character(len= *), parameter, public | casida_dir = "casida/" |
character(len= *), parameter, public | oct_dir = "opt-control/" |
character(len= *), parameter, public | pcm_dir = "pcm/" |
character(len= *), parameter, public | partition_dir = "partition/" |
subroutine, public global_oct_m::global_init | ( | logical, intent(in), optional | is_serial | ) |
[in] | is_serial | if .true., do not call MPI_Init |
Definition at line 277 of file global.F90.
subroutine, public global_oct_m::global_end |
Definition at line 324 of file global.F90.
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private |
Definition at line 334 of file global.F90.
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private |
Definition at line 344 of file global.F90.
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private |
Definition at line 354 of file global.F90.
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private |
Definition at line 364 of file global.F90.
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private |
Definition at line 374 of file global.F90.
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private |
Definition at line 384 of file global.F90.
logical function, public global_oct_m::not_in_openmp |
Definition at line 394 of file global.F90.
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private |
Definition at line 410 of file global.F90.
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private |
Definition at line 421 of file global.F90.
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private |
Definition at line 431 of file global.F90.
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private |
Definition at line 441 of file global.F90.
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private |
Definition at line 451 of file global.F90.
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private |
Definition at line 461 of file global.F90.
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private |
Definition at line 469 of file global.F90.
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private |
Definition at line 477 of file global.F90.
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private |
Definition at line 486 of file global.F90.
integer, parameter, public global_oct_m::max_path_len =512 |
Public types, variables and procedures.
Definition at line 140 of file global.F90.
integer, parameter, public global_oct_m::max_output_types =43 |
Definition at line 141 of file global.F90.
type(conf_t), public global_oct_m::conf |
Definition at line 160 of file global.F90.
real(8), parameter, public global_oct_m::r_small = 1e-8_8 |
Definition at line 162 of file global.F90.
real(8), parameter, public global_oct_m::r_min_atom_dist = 1e-3_8 |
Minimal distance between two distinguishable atoms.
Definition at line 165 of file global.F90.
real(8), parameter, public global_oct_m::m_pi = 3.1415926535897932384626433832795029_8 |
some mathematical constants
Definition at line 168 of file global.F90.
real(8), parameter, public global_oct_m::m_e = 2.7182818284590452353602874713526625_8 |
Definition at line 169 of file global.F90.
real(8), parameter, public global_oct_m::m_zero = 0.0_8 |
Definition at line 170 of file global.F90.
real(8), parameter, public global_oct_m::m_one = 1.0_8 |
Definition at line 171 of file global.F90.
real(8), parameter, public global_oct_m::m_two = 2.0_8 |
Definition at line 172 of file global.F90.
real(8), parameter, public global_oct_m::m_three = 3.0_8 |
Definition at line 173 of file global.F90.
real(8), parameter, public global_oct_m::m_four = 4.0_8 |
Definition at line 174 of file global.F90.
real(8), parameter, public global_oct_m::m_five = 5.0_8 |
Definition at line 175 of file global.F90.
real(8), parameter, public global_oct_m::m_half = 0.5_8 |
Definition at line 176 of file global.F90.
real(8), parameter, public global_oct_m::m_third = M_ONE/M_THREE |
Definition at line 177 of file global.F90.
real(8), parameter, public global_oct_m::m_twothird = M_TWO/M_THREE |
Definition at line 178 of file global.F90.
real(8), parameter, public global_oct_m::m_fourth = M_ONE/M_FOUR |
Definition at line 179 of file global.F90.
complex(8), parameter, public global_oct_m::m_z0 = (0.0_8, 0.0_8) |
Definition at line 180 of file global.F90.
complex(8), parameter, public global_oct_m::m_z1 = (1.0_8, 0.0_8) |
Definition at line 181 of file global.F90.
complex(8), parameter, public global_oct_m::m_z2 = (2.0_8, 0.0_8) |
Definition at line 182 of file global.F90.
complex(8), parameter, public global_oct_m::m_z2i = (0.0_8, 2.0_8) |
Definition at line 183 of file global.F90.
complex(8), parameter, public global_oct_m::m_zi = (0.0_8, 1.0_8) |
Definition at line 184 of file global.F90.
real(8), parameter, public global_oct_m::m_epsilon = epsilon(M_ONE) |
Definition at line 186 of file global.F90.
real(8), parameter, public global_oct_m::m_tiny = tiny(M_ONE) |
Definition at line 187 of file global.F90.
real(8), parameter, public global_oct_m::m_huge = huge(M_ONE) |
Definition at line 188 of file global.F90.
real(8), parameter, public global_oct_m::m_min_exp_arg = -650_8 |
Definition at line 189 of file global.F90.
real(8), parameter, public global_oct_m::m_max_exp_arg = 700_8 |
Definition at line 190 of file global.F90.
real(8), parameter, public global_oct_m::p_a_b = 0.52917720859_8 |
some physical constants
Definition at line 194 of file global.F90.
real(8), parameter, public global_oct_m::p_ang = M_ONE / P_a_B |
Definition at line 195 of file global.F90.
real(8), parameter, public global_oct_m::p_ry = 13.60569193_8 |
Definition at line 196 of file global.F90.
real(8), parameter, public global_oct_m::p_ev = M_ONE / P_Ry |
Definition at line 197 of file global.F90.
real(8), parameter, public global_oct_m::p_kb = 8.617343e-5_8/(M_TWO*P_Ry) |
Boltzmann constant in Ha/K.
Definition at line 198 of file global.F90.
real(8), parameter, public global_oct_m::p_c = 137.035999679_8 |
Definition at line 199 of file global.F90.
real(8), parameter, public global_oct_m::p_g = 2.0023193043768_8 |
Electron gyromagnetic ratio.
Definition at line 200 of file global.F90.
real(8), parameter, public global_oct_m::p_proton_charge = -1.0_8 |
Definition at line 201 of file global.F90.
real(8), parameter, public global_oct_m::p_ep = M_ONE/(M_FOUR*M_Pi) |
Definition at line 202 of file global.F90.
real(8), parameter, public global_oct_m::p_mu = M_FOUR*M_PI/(P_c**2) |
Definition at line 203 of file global.F90.
integer, public global_oct_m::stderr |
the standard input and output
Definition at line 206 of file global.F90.
integer, public global_oct_m::stdin |
Definition at line 206 of file global.F90.
integer, public global_oct_m::stdout |
Definition at line 206 of file global.F90.
integer, public global_oct_m::s_epoch_sec |
global epoch time (time at startup)
Definition at line 209 of file global.F90.
integer, public global_oct_m::s_epoch_usec |
Definition at line 209 of file global.F90.
character(len=80), dimension(50), public global_oct_m::sub_stack |
The stack.
Definition at line 212 of file global.F90.
real(8), dimension(50), public global_oct_m::time_stack |
Definition at line 213 of file global.F90.
integer, public global_oct_m::no_sub_stack = 0 |
Definition at line 214 of file global.F90.
logical, public global_oct_m::in_profiling_mode = .false. |
Same for profiling mode.
Definition at line 217 of file global.F90.
integer, public global_oct_m::global_alloc_err |
Definition at line 219 of file global.F90.
integer(i8), public global_oct_m::global_sizeof |
Definition at line 220 of file global.F90.
character(len=100), public global_oct_m::global_alloc_errmsg |
Definition at line 221 of file global.F90.
character(len=*), parameter, public global_oct_m::gs_dir = "gs/" |
Definition at line 224 of file global.F90.
character(len=*), parameter, public global_oct_m::td_dir = "td/" |
Definition at line 225 of file global.F90.
character(len=*), parameter, public global_oct_m::static_dir = "static/" |
Definition at line 226 of file global.F90.
character(len=*), parameter, public global_oct_m::em_resp_dir = "em_resp/" |
Definition at line 227 of file global.F90.
character(len=*), parameter, public global_oct_m::em_resp_fd_dir = "em_resp_fd/" |
Definition at line 228 of file global.F90.
character(len=*), parameter, public global_oct_m::kdotp_dir = "kdotp/" |
Definition at line 229 of file global.F90.
character(len=*), parameter, public global_oct_m::vib_modes_dir = "vib_modes/" |
Definition at line 230 of file global.F90.
character(len=*), parameter, public global_oct_m::vdw_dir = "vdw/" |
Definition at line 231 of file global.F90.
character(len=*), parameter, public global_oct_m::casida_dir = "casida/" |
Definition at line 232 of file global.F90.
character(len=*), parameter, public global_oct_m::oct_dir = "opt-control/" |
Definition at line 233 of file global.F90.
character(len=*), parameter, public global_oct_m::pcm_dir = "pcm/" |
Definition at line 234 of file global.F90.
character(len=*), parameter, public global_oct_m::partition_dir = "partition/" |
Definition at line 235 of file global.F90.