Documentation for module semi_empirical_int_arrays

Arrays of parameters used in the semi-empirical calculations

source: semi_empirical_int_arrays.F
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public Subroutines/Functions:

SUBROUTINE
init_se_intd_array
Initialize all arrays used for the evaluation of the integrals

Parameters:

INTEGER
:: clmp = 11
INTEGER
:: clmxx = 16
INTEGER
:: clmxy = 15
INTEGER
:: clmyy = 14
INTEGER
:: clmz = 10
INTEGER
:: clmzp = 13
INTEGER
:: clmzz = 12
REAL(dp)
:: fac_x_to_z(2,9) = reshape((/1.0_dp,0.0_dp,1.0_dp,0.0_dp,1.0_dp,0.0_dp,1.0_dp,0.0_dp,0.8660254037844386_dp,0.5_dp,1.0_dp,0.0_dp,-0.5_dp,0.8660254037844386_dp,1.0_dp,0.0_dp,1.0_dp,0.0_dp/),(/2,9/))
INTEGER
:: int2c_type(45) = (/1,2,3,2,3,3,2,3,3,3,4,5,5,5,6,4,5,5,5,6,6,4,5,5,5,6,6,6,4,5,5,5,6,6,6,6,4,5,5,5,6,6,6,6,6/)
INTEGER
:: l_index(9) = (/0,1,1,1,2,2,2,2,2/)
INTEGER
:: map_x_to_z(2,9) = reshape((/1,0,4,0,3,0,2,0,7,5,6,0,7,5,9,0,8,0/),(/2,9/))
REAL(dp)
:: rij_threshold = 0.00002_dp

Other:

REAL(dp)
:: alm(45,0:2,-2:2)
REAL(dp)
:: clm_d(45,0:2,-2:2)
INTEGER
:: clm_sp(45,0:2,-2:2)
INTEGER
:: ijkl_ind(45,45)
INTEGER
:: ijkl_sym(491)
INTEGER
:: inddd(5,5)
INTEGER
:: inddp(5,3)
INTEGER
:: indexa(9,9)
INTEGER
:: indexb(9,9)
INTEGER
:: indpp(3,3)
INTEGER
:: int_ij(243) = (/1,1,1,1,1,2,2,2,2,3,3,3,3,3,3,3,3,4,4,4,4,5,5,5,6,6,6,6,6,6,6,6,7,7,7,8,8,8,8,9,9,9,9,10,10,10,10,10,10,11,11,11,11,11,11,12,12,12,12,12,13,13,13,13,13,14,14,14,15,15,15,15,15,15,15,15,15,15,16,16,16,16,16,17,17,17,17,17,18,18,18,19,19,19,19,19,20,20,20,20,20,21,21,21,21,21,21,21,21,21,21,21,21,22,22,22,22,22,22,22,22,22,23,23,23,23,23,24,24,24,24,24,25,25,25,25,26,26,26,26,26,26,27,27,27,27,27,28,28,28,28,28,28,28,28,28,28,29,29,29,29,29,30,30,30,31,31,31,31,31,32,32,32,32,32,33,33,33,33,33,34,34,34,34,35,35,35,35,35,36,36,36,36,36,36,36,36,36,36,36,36,37,37,37,37,38,38,38,38,38,39,39,39,39,39,40,40,40,41,42,42,42,42,42,43,43,43,43,44,44,44,44,44,45,45,45,45,45,45,45,45,45,45/)
INTEGER
:: int_kl(243) = (/15,21,28,36,45,12,19,23,39,11,15,21,22,26,28,36,45,13,24,32,38,34,37,43,11,15,21,22,26,28,36,45,17,25,31,16,20,27,44,29,33,35,42,15,21,22,28,36,45,3,6,11,21,26,36,2,12,19,23,39,4,13,24,32,38,14,17,31,1,3,6,10,15,21,22,28,36,45,8,16,20,27,44,7,14,17,25,31,18,30,40,2,12,19,23,39,8,16,20,27,44,1,3,6,10,11,15,21,22,26,28,36,45,3,6,10,15,21,22,28,36,45,2,12,19,23,39,4,13,24,32,38,7,17,25,31,3,6,11,21,26,36,8,16,20,27,44,1,3,6,10,15,21,22,28,36,45,9,29,33,35,42,18,30,40,7,14,17,25,31,4,13,24,32,38,9,29,33,35,42,5,34,37,43,9,29,33,35,42,1,3,6,10,11,15,21,22,26,28,36,45,5,34,37,43,4,13,24,32,38,2,12,19,23,39,18,30,40,41,9,29,33,35,42,5,34,37,43,8,16,20,27,44,1,3,6,10,15,21,22,28,36,45/)
INTEGER
:: int_onec2el(243) = (/1,1,1,1,1,3,3,8,3,9,6,6,12,14,13,7,6,15,8,3,3,11,9,14,17,6,7,12,18,13,6,6,3,2,3,9,11,10,11,9,16,10,11,7,6,4,5,6,7,9,17,19,32,22,40,3,33,34,27,46,15,33,28,41,47,35,35,42,1,6,6,7,29,38,22,31,38,51,9,19,32,21,32,3,35,33,24,34,35,35,35,3,34,33,26,34,11,32,44,37,49,1,6,7,6,32,38,29,21,39,30,38,38,12,12,4,22,21,19,20,21,22,8,27,26,25,27,8,28,25,26,27,2,24,23,24,14,18,22,39,48,45,10,21,37,36,37,1,13,13,5,31,30,20,29,30,31,9,19,40,21,32,35,35,35,3,42,34,24,33,3,41,26,33,34,16,40,44,43,50,11,44,32,39,10,21,43,36,37,1,7,6,6,40,38,38,21,45,30,29,38,9,32,19,22,3,47,27,34,33,3,46,34,27,33,35,35,35,52,11,32,50,37,44,14,39,22,48,11,32,49,37,44,1,6,6,7,51,38,22,31,38,29/)
INTEGER
:: se_map_alm(9) = (/1,3,4,2,8,6,5,7,9/)
INTEGER
:: se_orbital_pointer(9) = (/1,4,2,3,9,8,7,6,5/)

SUBROUTINEinit_se_intd_array()

Initialize all arrays used for the evaluation of the integrals