dftd4_data_r4r2 Module


Uses

    • mctc_io_convert
    • mctc_io_symbols
    • mctc_env

Variables

Type Visibility Attributes Name Initial
integer, private :: idum
integer, private, parameter :: max_elem = 118
real(kind=wp), private, parameter :: r4_over_r2(max_elem) = [8.0589_wp, 3.4698_wp, 29.0974_wp, 14.8517_wp, 11.8799_wp, 7.8715_wp, 5.5588_wp, 4.7566_wp, 3.8025_wp, 3.1036_wp, 26.1552_wp, 17.2304_wp, 17.7210_wp, 12.7442_wp, 9.5361_wp, 8.1652_wp, 6.7463_wp, 5.6004_wp, 29.2012_wp, 22.3934_wp, 19.0598_wp, 16.8590_wp, 15.4023_wp, 12.5589_wp, 13.4788_wp, 12.2309_wp, 11.2809_wp, 10.5569_wp, 10.1428_wp, 9.4907_wp, 13.4606_wp, 10.8544_wp, 8.9386_wp, 8.1350_wp, 7.1251_wp, 6.1971_wp, 30.0162_wp, 24.4103_wp, 20.3537_wp, 17.4780_wp, 13.5528_wp, 11.8451_wp, 11.0355_wp, 10.1997_wp, 9.5414_wp, 9.0061_wp, 8.6417_wp, 8.9975_wp, 14.0834_wp, 11.8333_wp, 10.0179_wp, 9.3844_wp, 8.4110_wp, 7.5152_wp, 32.7622_wp, 27.5708_wp, 23.1671_wp, 21.6003_wp, 20.9615_wp, 20.4562_wp, 20.1010_wp, 19.7475_wp, 19.4828_wp, 15.6013_wp, 19.2362_wp, 17.4717_wp, 17.8321_wp, 17.4237_wp, 17.1954_wp, 17.1631_wp, 14.5716_wp, 15.8758_wp, 13.8989_wp, 12.4834_wp, 11.4421_wp, 10.2671_wp, 8.3549_wp, 7.8496_wp, 7.3278_wp, 7.4820_wp, 13.5124_wp, 11.6554_wp, 10.0959_wp, 9.7340_wp, 8.8584_wp, 8.0125_wp, 29.8135_wp, 26.3157_wp, 19.1885_wp, 15.8542_wp, 16.1305_wp, 15.6161_wp, 15.1226_wp, 16.1576_wp, 14.6510_wp, 14.7178_wp, 13.9108_wp, 13.5623_wp, 13.2326_wp, 12.9189_wp, 12.6133_wp, 12.3142_wp, 14.8326_wp, 12.3771_wp, 10.6378_wp, 9.3638_wp, 8.2297_wp, 7.5667_wp, 6.9456_wp, 6.3946_wp, 5.9159_wp, 5.4929_wp, 6.7286_wp, 6.5144_wp, 10.9169_wp, 10.3600_wp, 9.4723_wp, 8.6641_wp]
real(kind=wp), private, parameter :: sqrt_z_r4_over_r2(max_elem) = sqrt(0.5_wp*(r4_over_r2*[(sqrt(real(idum, wp)), idum=1, max_elem)]))

Interfaces

public interface get_r4r2_val

Get r4/r2 expectation value

  • private elemental function get_r4r2_val_num(num) result(rad)

    Get r4/r2 expectation value for a given atomic number

    Arguments

    Type IntentOptional Attributes Name
    integer, intent(in) :: num

    Atomic number

    Return Value real(kind=wp)

    r4/r2 expectation value

  • private elemental function get_r4r2_val_sym(sym) result(rad)

    Get r4/r2 expectation value for a given element symbol

    Arguments

    Type IntentOptional Attributes Name
    character(len=*), intent(in) :: sym

    Element symbol

    Return Value real(kind=wp)

    r4/r2 expectation value


Functions

private elemental function get_r4r2_val_num(num) result(rad)

Get r4/r2 expectation value for a given atomic number

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: num

Atomic number

Return Value real(kind=wp)

r4/r2 expectation value

private elemental function get_r4r2_val_sym(sym) result(rad)

Get r4/r2 expectation value for a given element symbol

Arguments

Type IntentOptional Attributes Name
character(len=*), intent(in) :: sym

Element symbol

Return Value real(kind=wp)

r4/r2 expectation value