22 use,
intrinsic :: iso_fortran_env
55 integer,
public,
parameter :: MAX_PATH_LEN=512
56 integer,
public,
parameter :: MAX_OUTPUT_TYPES=45
60 logical :: devel_version
61 logical :: report_memory
62 character(len=256) :: share = share_dir
63 character(len=256) :: build_dir = build_dir
64 character(len=256) :: git_commit = git_commit
65 character(len=50) :: config_time = build_time
66 character(len=20) :: version = package_version
67 character(len=256) :: cc = cc
68 character(len=256) :: cxx = cxx
69 character(len=256) :: fc = fc
71 character(len=256) :: cflags = &
74 character(len=256) :: cxxflags = &
77 character(len=512) :: fcflags = &
80 integer :: target_states_block_size = -1
86 type(conf_t),
public :: conf
88 real(real64),
public,
parameter :: R_SMALL = 1e-8_real64
91 real(real64),
public,
parameter :: R_MIN_ATOM_DIST = 1e-3_real64
94 real(real64),
public,
parameter :: M_Pi = 3.1415926535897932384626433832795029_real64
95 real(real64),
public,
parameter :: M_E = 2.7182818284590452353602874713526625_real64
96 real(real64),
public,
parameter :: M_ZERO = 0.0_real64
97 real(real64),
public,
parameter :: M_ONE = 1.0_real64
98 real(real64),
public,
parameter :: M_TWO = 2.0_real64
99 real(real64),
public,
parameter :: M_THREE = 3.0_real64
100 real(real64),
public,
parameter :: M_FOUR = 4.0_real64
101 real(real64),
public,
parameter :: M_FIVE = 5.0_real64
102 real(real64),
public,
parameter :: M_HALF = 0.5_real64
103 real(real64),
public,
parameter :: M_THIRD = m_one/m_three
104 real(real64),
public,
parameter :: M_TWOTHIRD = m_two/m_three
105 real(real64),
public,
parameter :: M_FOURTH = m_one/m_four
106 complex(real64),
public,
parameter :: M_z0 = (0.0_real64, 0.0_real64)
107 complex(real64),
public,
parameter :: M_z1 = (1.0_real64, 0.0_real64)
108 complex(real64),
public,
parameter :: M_z2 = (2.0_real64, 0.0_real64)
109 complex(real64),
public,
parameter :: M_z2I = (0.0_real64, 2.0_real64)
110 complex(real64),
public,
parameter :: M_zI = (0.0_real64, 1.0_real64)
112 real(real64),
public,
parameter :: M_EPSILON = epsilon(m_one)
113 real(real64),
public,
parameter :: M_TINY = tiny(m_one)
114 real(real64),
public,
parameter :: M_HUGE = huge(m_one)
115 real(real64),
public,
parameter :: M_MIN_EXP_ARG = -650_real64
116 real(real64),
public,
parameter :: M_MAX_EXP_ARG = 700_real64
119 real(real64),
public,
parameter :: M_MIN_OCC = 1.0e-10_real64
121 real(real64),
public,
parameter :: M_MIN_DENSITY = 1.0e-20_real64
123 real(real64),
public,
parameter :: M_DEGENERARY_THRESHOLD = 1.0e-6_real64
126 real(real64),
public,
parameter :: LMM_R_SINGLE_ATOM = 100.0_real64
129 real(real64),
public,
parameter :: P_a_B = 0.52917720859_real64
130 real(real64),
public,
parameter :: P_Ang = m_one / p_a_b
131 real(real64),
public,
parameter :: P_Ry = 13.60569193_real64
132 real(real64),
public,
parameter :: P_eV = m_one / p_ry
133 real(real64),
public,
parameter :: P_Kb = 8.617343e-5_real64/(m_two*p_ry)
134 real(real64),
public,
parameter :: P_c = 137.035999679_real64
136 real(real64),
public,
parameter :: P_g = 2.00231930436118_real64
137 real(real64),
public,
parameter :: P_PROTON_CHARGE = -1.0_real64
138 real(real64),
public,
parameter :: P_ep = m_one/(m_four*m_pi)
139 real(real64),
public,
parameter :: P_mu = m_four*m_pi/(p_c**2)
142 integer,
public,
parameter :: &
143 INDEPENDENT_PARTICLES = 2, &
151 integer,
public :: stderr, stdin, stdout
154 integer,
public :: s_epoch_sec, s_epoch_usec
169 character(len=*),
public,
parameter ::
gs_dir =
"gs/"
170 character(len=*),
public,
parameter ::
td_dir =
"td/"
171 character(len=*),
public,
parameter ::
static_dir =
"static/"
173 character(len=*),
public,
parameter ::
em_resp_fd_dir =
"em_resp_fd/"
174 character(len=*),
public,
parameter ::
kdotp_dir =
"kdotp/"
176 character(len=*),
public,
parameter ::
vdw_dir =
"vdw/"
177 character(len=*),
public,
parameter ::
casida_dir =
"casida/"
178 character(len=*),
public,
parameter ::
oct_dir =
"opt-control/"
179 character(len=*),
public,
parameter ::
pcm_dir =
"pcm/"
180 character(len=*),
public,
parameter ::
partition_dir =
"partition/"
200 character(len=*),
intent(in) :: s,
f
201 integer,
intent(in) :: l
205 interface operator (+)
207 end interface operator (+)
230 character(len=MAX_PATH_LEN) :: share
231 character(len=MAX_PATH_LEN) :: path_exe, dir_exe
235 if (trim(share) /=
"")
then
236 this%share = trim(share)
241 if (trim(path_exe) /=
"")
then
244 share = trim(dir_exe) //
"/share"
246 this%share = trim(share)
252 write(*,
"(A)")
"Error: could not find share directory."
253 write(*,
"(A, A)")
"Configured location: ", trim(conf%share)
266 type(mpi_comm),
intent(in),
optional :: communicator
268 type(mpi_comm) :: comm
270 if (
present(communicator))
then
295 type(mpi_comm),
intent(in) :: comm
297 character(len=256) :: path
318 path = trim(conf%share)//
'/varinfo'
333 real(real64)
pure function doptional_default(opt, def) result(val)
334 real(real64),
optional,
intent(in) :: opt
335 real(real64),
intent(in) :: def
338 if (
present(opt)) val = opt
343 complex(real64) pure function zoptional_default(opt, def) result(val)
344 complex(real64),
optional,
intent(in) :: opt
345 complex(real64),
intent(in) :: def
348 if (
present(opt)) val = opt
353 integer pure function ioptional_default(opt, def) result(val)
354 integer,
optional,
intent(in) :: opt
355 integer,
intent(in) :: def
358 if (
present(opt)) val = opt
364 integer(int64),
optional,
intent(in) :: opt
365 integer(int64),
intent(in) :: def
368 if (
present(opt)) val = opt
374 logical,
optional,
intent(in) :: opt
375 logical,
intent(in) :: def
378 if (
present(opt)) val = opt
384 character(len=*),
optional,
intent(in) :: opt
385 character(len=*),
intent(in) :: def
388 if (
present(opt)) val = opt
409 function cat(str1, str2)
410 character(len=*),
intent(in) :: str1
411 character(len=*),
intent(in) :: str2
413 character(len=len(str1) + len(str2)) ::
cat
421 integer(int32),
intent(in) :: val1
422 integer(int64),
intent(in) :: val2
424 bitand48 = iand(int(val1, int64), val2)
430 integer(int64) pure function
bitand84(val1, val2)
431 integer(int64),
intent(in) :: val1
432 integer(int32),
intent(in) :: val2
434 bitand84 = iand(val1, int(val2, int64))
440 integer(int64) pure function
bitand88(val1, val2)
441 integer(int64),
intent(in) :: val1
442 integer(int64),
intent(in) :: val2
450 integer(int32) pure function
bitand44(val1, val2)
451 integer(int32),
intent(in) :: val1
452 integer(int32),
intent(in) :: val2
461 integer(int32),
intent(in) :: ii
469 integer(int64),
intent(in) :: ii
477 integer(int32),
intent(in) :: ii(:)
478 integer(int64) ::
i4_to_i8_1(lbound(ii, 1, kind=int64):ubound(ii, 1, kind=int64))
486 integer(int64),
intent(in) :: ii(:)
487 integer(int32) ::
i8_to_i4_1(lbound(ii, 1, kind=int64):ubound(ii, 1, kind=int64))
This function is defined in messages.F90.
character(len= *), parameter, public em_resp_fd_dir
integer(int32) pure function bitand44(val1, val2)
subroutine, public global_end()
Finalise parser varinfo file, and MPI.
pure integer(int32) function, dimension(lbound(ii, 1, kind=int64):ubound(ii, 1, kind=int64)) i8_to_i4_1(ii)
character(len= *), parameter, public gs_dir
integer(int64) pure function bitand88(val1, val2)
integer(int64) pure function i4_to_i8_0(ii)
character(len= *), parameter, public iteration_dir
integer pure function ioptional_default(opt, def)
integer, public no_sub_stack
character(len= *), parameter, public casida_dir
integer, parameter, public rdmft
integer(int64), public global_sizeof
character(len= *), parameter, public pcm_dir
integer(int64) pure function bitand84(val1, val2)
integer, parameter, public hartree_fock
character(len= *), parameter, public vib_modes_dir
character(len= *), parameter, public partition_dir
integer(int64) pure function loptional_default(opt, def)
character(len= *), parameter, public kdotp_dir
character(len=len(str1)+len(str2)) function cat(str1, str2)
type(mpi_comm), parameter, public serial_dummy_comm
Alias MPI_COMM_UNDEFINED for the specific use case of initialising Octopus utilities with no MPI supp...
subroutine, public init_octopus_globals(comm)
Initialise Octopus-specific global constants and files. This routine performs no initialisation calls...
real(real64), dimension(50), public time_stack
logical pure function, public not_in_openmp()
real(real64) pure function doptional_default(opt, def)
logical pure function looptional_default(opt, def)
integer, parameter, public generalized_kohn_sham_dft
integer, parameter, public kohn_sham_dft
integer(int32) pure function i8_to_i4_0(ii)
character(len=80), dimension(50), public sub_stack
The stack.
character(len= *), parameter, public em_resp_dir
character(len=100), public global_alloc_errmsg
logical, public in_profiling_mode
Same for profiling mode.
integer, public global_alloc_err
character(len=80) pure function soptional_default(opt, def)
character(len= *), parameter, public td_dir
pure integer(int64) function, dimension(lbound(ii, 1, kind=int64):ubound(ii, 1, kind=int64)) i4_to_i8_1(ii)
character(len= *), parameter, public static_dir
subroutine, public global_init(communicator)
Initialise Octopus.
complex(real64) pure function zoptional_default(opt, def)
subroutine conf_init(this)
Initialiser for conf_t.
integer, parameter, public hartree
character(len= *), parameter, public vdw_dir
character(len= *), parameter, public oct_dir
integer(int64) pure function bitand48(val1, val2)
type(hardware_t), public cpu_hardware
Global instance of CPU hardware specification.
type(cache_t), public default_l2
type(cache_t), public default_l1
Defaults covers common chip specification for (l1, l2) cache.
subroutine, public loct_getenv(var, val)
subroutine, public loct_dirname(path, dir)
logical function, public loct_dir_exists(dirname)
character(kind=c_char, len=1) function, dimension(len_trim(f_string)+1), private string_f_to_c(f_string)
convert a Fortran string to a C string
subroutine, public loct_executable_path(fpath)
subroutine blacs_init()
Initialize BLACS to enable use of SCALAPACK.
type(mpi_comm), parameter, public mpi_comm_undefined
used to indicate a communicator has not been initialized
type(mpi_grp_t), public mpi_world
subroutine mpi_mod_end()
Finalize MPI, and optionally BLACS.
subroutine mpi_grp_init(grp, comm)
Initialize MPI group instance.
subroutine mpi_init_comm(comm)
Wrapper for MPI_COMM_WORLD initialisation.
static double f(double w, void *p)
Build configuration type.