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Functions/Subroutines | Variables
semi_empirical_int_arrays Module Reference

Arrays of parameters used in the semi-empirical calculations \References Everywhere in this module TCA stands for: More...

Functions/Subroutines

subroutine, public init_se_intd_array ()
 Initialize all arrays used for the evaluation of the integrals.
 

Variables

real(kind=dp), parameter, public rij_threshold = 0.00002_dp
 
integer, dimension(9), public se_orbital_pointer = (/1, 4, 2, 3, 9, 8, 7, 6, 5/)
 
integer, dimension(9), public se_map_alm = (/1, 3, 4, 2, 8, 6, 5, 7, 9/)
 
integer, dimension(2, 9), parameter, public map_x_to_z = RESHAPE((/ 1, 0, 4, 0, 3, 0, 2, 0, 7, 5, 6, 0, 7, 5, 9, 0, 8, 0 /), (/2, 9/))
 
real(kind=dp), dimension(2, 9), parameter, public fac_x_to_z = 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/))
 
real(kind=dp), dimension(45, 0:2, -2:2), public clm_d
 
integer, dimension(45, 0:2, -2:2), public clm_sp
 
real(kind=dp), dimension(45, 0:2, -2:2), public alm
 
integer, parameter, public clmz = 10
 
integer, parameter, public clmp = 11
 
integer, parameter, public clmzz = 12
 
integer, parameter, public clmzp = 13
 
integer, parameter, public clmyy = 14
 
integer, parameter, public clmxy = 15
 
integer, parameter, public clmxx = 16
 
integer, dimension(9, 9), public indexa
 
integer, dimension(9, 9), public indexb
 
integer, dimension(45), parameter, public int2c_type = (/ 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, dimension(9), parameter, public l_index = (/ 0, 1, 1, 1, 2, 2, 2, 2, 2/)
 
integer, dimension(45, 45), public ijkl_ind
 
integer, dimension(491), public ijkl_sym
 
integer, dimension(3, 3), public indpp
 
integer, dimension(5, 3), public inddp
 
integer, dimension(5, 5), public inddd
 
integer, dimension(243), public int_ij = (/ 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, dimension(243), public int_kl = (/ 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, dimension(243), public int_onec2el = (/ 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/)
 

Detailed Description

Arrays of parameters used in the semi-empirical calculations \References Everywhere in this module TCA stands for:

  • TCA: W. Thiel and A. A. Voityuk - Teor. Chim. Acta (1992) 81:391-404
  • TCA77: M.J.S. Dewar and W. Thiel - Teor. Chim. Acta (1977) 46:89-104
Author
Teodoro Laino [tlaino] - University of Zurich
Date
03.2008 [tlaino]

Function/Subroutine Documentation

◆ init_se_intd_array()

subroutine, public semi_empirical_int_arrays::init_se_intd_array

Initialize all arrays used for the evaluation of the integrals.

Date
04.2008 [tlaino]
Author
Teodoro Laino [tlaino] - University of Zurich

Definition at line 141 of file semi_empirical_int_arrays.F.

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Variable Documentation

◆ rij_threshold

real(kind=dp), parameter, public semi_empirical_int_arrays::rij_threshold = 0.00002_dp

Definition at line 27 of file semi_empirical_int_arrays.F.

◆ se_orbital_pointer

integer, dimension(9), public semi_empirical_int_arrays::se_orbital_pointer = (/1, 4, 2, 3, 9, 8, 7, 6, 5/)

Definition at line 30 of file semi_empirical_int_arrays.F.

◆ se_map_alm

integer, dimension(9), public semi_empirical_int_arrays::se_map_alm = (/1, 3, 4, 2, 8, 6, 5, 7, 9/)

Definition at line 31 of file semi_empirical_int_arrays.F.

◆ map_x_to_z

integer, dimension(2, 9), parameter, public semi_empirical_int_arrays::map_x_to_z = RESHAPE((/ 1, 0, 4, 0, 3, 0, 2, 0, 7, 5, 6, 0, 7, 5, 9, 0, 8, 0 /), (/2, 9/))

Definition at line 35 of file semi_empirical_int_arrays.F.

◆ fac_x_to_z

real(kind=dp), dimension(2, 9), parameter, public semi_empirical_int_arrays::fac_x_to_z = 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/))

Definition at line 46 of file semi_empirical_int_arrays.F.

◆ clm_d

real(kind=dp), dimension(45, 0:2, -2:2), public semi_empirical_int_arrays::clm_d

Definition at line 59 of file semi_empirical_int_arrays.F.

◆ clm_sp

integer, dimension(45, 0:2, -2:2), public semi_empirical_int_arrays::clm_sp

Definition at line 61 of file semi_empirical_int_arrays.F.

◆ alm

real(kind=dp), dimension(45, 0:2, -2:2), public semi_empirical_int_arrays::alm

Definition at line 63 of file semi_empirical_int_arrays.F.

◆ clmz

integer, parameter, public semi_empirical_int_arrays::clmz = 10

Definition at line 67 of file semi_empirical_int_arrays.F.

◆ clmp

integer, parameter, public semi_empirical_int_arrays::clmp = 11

Definition at line 67 of file semi_empirical_int_arrays.F.

◆ clmzz

integer, parameter, public semi_empirical_int_arrays::clmzz = 12

Definition at line 67 of file semi_empirical_int_arrays.F.

◆ clmzp

integer, parameter, public semi_empirical_int_arrays::clmzp = 13

Definition at line 67 of file semi_empirical_int_arrays.F.

◆ clmyy

integer, parameter, public semi_empirical_int_arrays::clmyy = 14

Definition at line 67 of file semi_empirical_int_arrays.F.

◆ clmxy

integer, parameter, public semi_empirical_int_arrays::clmxy = 15

Definition at line 67 of file semi_empirical_int_arrays.F.

◆ clmxx

integer, parameter, public semi_empirical_int_arrays::clmxx = 16

Definition at line 67 of file semi_empirical_int_arrays.F.

◆ indexa

integer, dimension(9, 9), public semi_empirical_int_arrays::indexa

Definition at line 71 of file semi_empirical_int_arrays.F.

◆ indexb

integer, dimension(9, 9), public semi_empirical_int_arrays::indexb

Definition at line 71 of file semi_empirical_int_arrays.F.

◆ int2c_type

integer, dimension(45), parameter, public semi_empirical_int_arrays::int2c_type = (/ 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/)

Definition at line 74 of file semi_empirical_int_arrays.F.

◆ l_index

integer, dimension(9), parameter, public semi_empirical_int_arrays::l_index = (/ 0, 1, 1, 1, 2, 2, 2, 2, 2/)

Definition at line 80 of file semi_empirical_int_arrays.F.

◆ ijkl_ind

integer, dimension(45, 45), public semi_empirical_int_arrays::ijkl_ind

Definition at line 84 of file semi_empirical_int_arrays.F.

◆ ijkl_sym

integer, dimension(491), public semi_empirical_int_arrays::ijkl_sym

Definition at line 87 of file semi_empirical_int_arrays.F.

◆ indpp

integer, dimension(3, 3), public semi_empirical_int_arrays::indpp

Definition at line 90 of file semi_empirical_int_arrays.F.

◆ inddp

integer, dimension(5, 3), public semi_empirical_int_arrays::inddp

Definition at line 91 of file semi_empirical_int_arrays.F.

◆ inddd

integer, dimension(5, 5), public semi_empirical_int_arrays::inddd

Definition at line 92 of file semi_empirical_int_arrays.F.

◆ int_ij

integer, dimension(243), public semi_empirical_int_arrays::int_ij = (/ 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/)

Definition at line 95 of file semi_empirical_int_arrays.F.

◆ int_kl

integer, dimension(243), public semi_empirical_int_arrays::int_kl = (/ 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/)

Definition at line 107 of file semi_empirical_int_arrays.F.

◆ int_onec2el

integer, dimension(243), public semi_empirical_int_arrays::int_onec2el = (/ 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/)

Definition at line 119 of file semi_empirical_int_arrays.F.