CP2K 2.4 (Revision 12889)
Functions | Variables

semi_empirical_int_arrays Namespace Reference

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

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Functions

subroutine, public init_se_intd_array (error)
 Initialize all arrays used for the evaluation of the integrals.
subroutine setup_index_array (error)
 Fills in array for the diagonal storage of the ij and kl multipoles term.
subroutine setup_indrot_array (error)
 Fills in array for the rotation of the integrals.
subroutine setup_clm_array (error)
 Fills in Clm coefficients (see Table [2] of TCA)
subroutine setup_ijkl_array (error)
 Fills in the index number for the <ij|kl> integral as well as the symmetry index.

Variables

CHARACTER(len=*), parameter,
private 		moduleN = 'semi_empirical_int_arrays'
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 Everywhere in this module TCA stands for:

Author:
Teodoro Laino [tlaino] - University of Zurich
Date:
03.2008 [tlaino]

Function Documentation

subroutine,public semi_empirical_int_arrays::init_se_intd_array ( TYPE(cp_error_type),intent(inout)  error)

Initialize all arrays used for the evaluation of the integrals.

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

Definition at line 141 of file semi_empirical_int_arrays.f90.

References setup_clm_array(), setup_ijkl_array(), setup_index_array(), and setup_indrot_array().

Referenced by qs_environment::qs_init().

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subroutine semi_empirical_int_arrays::setup_clm_array ( TYPE(cp_error_type),intent(inout)  error) [private]

Fills in Clm coefficients (see Table [2] of TCA)

Author:
Teodoro Laino [tlaino] - University of Zurich
Date:
03.2008 [tlaino]

Definition at line 278 of file semi_empirical_int_arrays.f90.

References alm, clm_d, clm_sp, CLMp, CLMxx, CLMxy, CLMyy, CLMz, CLMzp, and CLMzz.

Referenced by init_se_intd_array().

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subroutine semi_empirical_int_arrays::setup_ijkl_array ( TYPE(cp_error_type),intent(inout)  error) [private]

Fills in the index number for the <ij|kl> integral as well as the symmetry index.

Author:
Teodoro Laino [tlaino] - University of Zurich
Date:
03.2008 [tlaino]

Definition at line 491 of file semi_empirical_int_arrays.f90.

References ijkl_ind, and ijkl_sym.

Referenced by init_se_intd_array().

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subroutine semi_empirical_int_arrays::setup_index_array ( TYPE(cp_error_type),intent(inout)  error) [private]

Fills in array for the diagonal storage of the ij and kl multipoles term.

Author:
Teodoro Laino [tlaino] - University of Zurich
Date:
03.2008 [tlaino]

Definition at line 160 of file semi_empirical_int_arrays.f90.

References indexa, and indexb.

Referenced by init_se_intd_array().

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subroutine semi_empirical_int_arrays::setup_indrot_array ( TYPE(cp_error_type),intent(inout)  error) [private]

Fills in array for the rotation of the integrals.

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

Definition at line 208 of file semi_empirical_int_arrays.f90.

References inddd, inddp, and indpp.

Referenced by init_se_intd_array().

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Variable Documentation

REAL(KIND=dp),dimension (45,0:2,-2:2),public semi_empirical_int_arrays::alm

Definition at line 62 of file semi_empirical_int_arrays.f90.

Referenced by semi_empirical_mpole_methods::semi_empirical_mpole_p_setup(), and setup_clm_array().

REAL(KIND=dp),dimension (45,0:2,-2:2),public semi_empirical_int_arrays::clm_d

Definition at line 58 of file semi_empirical_int_arrays.f90.

Referenced by semi_empirical_int_utils::ijkl_d_low(), semi_empirical_int3_utils::ijkl_low_3(), and setup_clm_array().

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

Definition at line 60 of file semi_empirical_int_arrays.f90.

Referenced by semi_empirical_int_utils::ijkl_sp_low(), and setup_clm_array().

INTEGER,parameter,public semi_empirical_int_arrays::CLMp = 11

Definition at line 66 of file semi_empirical_int_arrays.f90.

Referenced by semi_empirical_int_utils::charg_int_nri(), semi_empirical_int_utils::dcharg_int_nri(), semi_empirical_int_utils::dcharg_int_nri_fs(), and setup_clm_array().

INTEGER,parameter,public semi_empirical_int_arrays::CLMxx = 16

Definition at line 66 of file semi_empirical_int_arrays.f90.

Referenced by semi_empirical_int_utils::charg_int_nri(), semi_empirical_int_utils::dcharg_int_nri(), semi_empirical_int_utils::dcharg_int_nri_fs(), and setup_clm_array().

INTEGER,parameter,public semi_empirical_int_arrays::CLMxy = 15

Definition at line 66 of file semi_empirical_int_arrays.f90.

Referenced by semi_empirical_int_utils::charg_int_nri(), semi_empirical_int_utils::dcharg_int_nri(), semi_empirical_int_utils::dcharg_int_nri_fs(), and setup_clm_array().

INTEGER,parameter,public semi_empirical_int_arrays::CLMyy = 14

Definition at line 66 of file semi_empirical_int_arrays.f90.

Referenced by semi_empirical_int_utils::charg_int_nri(), semi_empirical_int_utils::dcharg_int_nri(), semi_empirical_int_utils::dcharg_int_nri_fs(), and setup_clm_array().

INTEGER,parameter,public semi_empirical_int_arrays::CLMz = 10

Definition at line 66 of file semi_empirical_int_arrays.f90.

Referenced by semi_empirical_int_utils::charg_int_nri(), semi_empirical_int_utils::dcharg_int_nri(), semi_empirical_int_utils::dcharg_int_nri_fs(), and setup_clm_array().

INTEGER,parameter,public semi_empirical_int_arrays::CLMzp = 13

Definition at line 66 of file semi_empirical_int_arrays.f90.

Referenced by semi_empirical_int_utils::charg_int_nri(), semi_empirical_int_utils::dcharg_int_nri(), semi_empirical_int_utils::dcharg_int_nri_fs(), and setup_clm_array().

INTEGER,parameter,public semi_empirical_int_arrays::CLMzz = 12

Definition at line 66 of file semi_empirical_int_arrays.f90.

Referenced by semi_empirical_int_utils::charg_int_nri(), semi_empirical_int_utils::dcharg_int_nri(), semi_empirical_int_utils::dcharg_int_nri_fs(), and setup_clm_array().

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 45 of file semi_empirical_int_arrays.f90.

Referenced by semi_empirical_int_ana::invert_integral().

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

Definition at line 83 of file semi_empirical_int_arrays.f90.

Referenced by semi_empirical_int_ana::dterep_ana(), semi_empirical_int_ana::dterep_d_ana(), semi_empirical_int_ana::dterep_sp_ana(), semi_empirical_int_utils::rot_2el_2c_first(), setup_ijkl_array(), semi_empirical_int_num::terep_d_num(), and semi_empirical_int_num::terep_sp_num().

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

Definition at line 86 of file semi_empirical_int_arrays.f90.

Referenced by semi_empirical_int_ana::dterep_d_ana(), semi_empirical_int_ana::dterep_sp_ana(), setup_ijkl_array(), semi_empirical_int_num::terep_d_num(), and semi_empirical_int_num::terep_sp_num().

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

Definition at line 91 of file semi_empirical_int_arrays.f90.

Referenced by semi_empirical_int_ana::rotint_ana(), semi_empirical_int_num::rotint_num(), semi_empirical_int_ana::rotnuc_ana(), semi_empirical_int_num::rotnuc_num(), and setup_indrot_array().

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

Definition at line 90 of file semi_empirical_int_arrays.f90.

Referenced by semi_empirical_int_ana::rotnuc_ana(), semi_empirical_int_num::rotnuc_num(), and setup_indrot_array().

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

Definition at line 70 of file semi_empirical_int_arrays.f90.

Referenced by semi_empirical_int_ana::dnucint_d_ana(), semi_empirical_int_ana::dnucint_sp_ana(), semi_empirical_int_ana::dterep_ana(), semi_empirical_int_ana::dterep_d_ana(), semi_empirical_int_ana::dterep_sp_ana(), semi_empirical_int_num::nucint_d_num(), semi_empirical_int_num::nucint_sp_num(), semi_empirical_int_utils::rot_2el_2c_first(), semi_empirical_int_ana::rotint_ana(), semi_empirical_int_num::rotint_num(), semi_empirical_expns3_methods::setup_c3_coeff(), setup_index_array(), semi_empirical_int_num::terep_d_num(), and semi_empirical_int_num::terep_sp_num().

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

Definition at line 70 of file semi_empirical_int_arrays.f90.

Referenced by semi_empirical_int_gks::get_se_slater_multipole(), semi_empirical_int_utils::ijkl_d_low(), semi_empirical_int_utils::ijkl_sp_low(), semi_empirical_int_ana::invert_integral(), semi_empirical_int_utils::rot_2el_2c_first(), rot_2el_2c_first_debug(), semi_empirical_int_ana::rotint_ana(), semi_empirical_int_num::rotint_num(), and setup_index_array().

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

Definition at line 89 of file semi_empirical_int_arrays.f90.

Referenced by semi_empirical_int_ana::rotnuc_ana(), semi_empirical_int_num::rotnuc_num(), and setup_indrot_array().

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 73 of file semi_empirical_int_arrays.f90.

Referenced by semi_empirical_int_utils::rot_2el_2c_first(), semi_empirical_int_ana::rotint_ana(), and semi_empirical_int_num::rotint_num().

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 94 of file semi_empirical_int_arrays.f90.

Referenced by semi_empirical_par_utils::setup_1c_2el_int().

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 106 of file semi_empirical_int_arrays.f90.

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 118 of file semi_empirical_int_arrays.f90.

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

Definition at line 79 of file semi_empirical_int_arrays.f90.

Referenced by semi_empirical_int_ana::dterep_ana(), semi_empirical_int_ana::dterep_d_ana(), semi_empirical_int_ana::dterep_sp_ana(), semi_empirical_int_num::terep_d_num(), and semi_empirical_int_num::terep_sp_num().

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 34 of file semi_empirical_int_arrays.f90.

Referenced by semi_empirical_int_ana::invert_integral().

CHARACTER(len=*),parameter,private semi_empirical_int_arrays::moduleN = 'semi_empirical_int_arrays'

Definition at line 25 of file semi_empirical_int_arrays.f90.

REAL(KINd=dp),parameter,public semi_empirical_int_arrays::rij_threshold = 0.00002_dp

Definition at line 26 of file semi_empirical_int_arrays.f90.

Referenced by scp_delta_fock_matrix::build_delta_fock_matrix(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coul_lr_r3(), se_fock_matrix_coulomb_ga::build_fock_matrix_coul_lr_r3(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coul_lrc(), se_fock_matrix_coulomb_ga::build_fock_matrix_coul_lrc(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb(), se_fock_matrix_exchange::build_fock_matrix_exchange(), se_core_matrix::build_se_core_matrix(), semi_empirical_int_ana::corecore_ana(), semi_empirical_int_ana::corecore_el_ana(), semi_empirical_int_num::corecore_el_num(), semi_empirical_int_num::corecore_num(), semi_empirical_int_ana::rotint_ana(), semi_empirical_int_num::rotint_num(), semi_empirical_int_ana::rotnuc_ana(), semi_empirical_int_num::rotnuc_num(), and se_core_core::se_core_core_interaction().

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

Definition at line 30 of file semi_empirical_int_arrays.f90.

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

Definition at line 29 of file semi_empirical_int_arrays.f90.

Referenced by qmmm_se_energy::build_se_qmmm_matrix_low(), mulliken::compute_multipoles(), qmmm_se_forces::deriv_se_qmmm_matrix_low(), se_fock_matrix_integrals::dfock2_1el(), se_fock_matrix_integrals::dfock2_1el_r3(), se_fock_matrix_integrals::dfock2C(), se_fock_matrix_integrals::dfock2C_r3(), se_fock_matrix_integrals::dfock2E(), scp_fock_matrix_integrals::dscp2C(), scp_fock_matrix_integrals::dscp_1el(), scp_dispersion::dscp_disp_2C(), se_fock_matrix_integrals::fock1_2el(), se_fock_matrix_integrals::fock2_1el(), se_fock_matrix_integrals::fock2_1el_ew(), se_fock_matrix_integrals::fock2_1el_r3(), se_fock_matrix_integrals::fock2C(), se_fock_matrix_integrals::fock2C_ew(), se_fock_matrix_integrals::fock2C_r3(), se_fock_matrix_integrals::fock2E(), scp_fock_matrix_integrals::scp2C(), scp_fock_matrix_integrals::scp2C_ew(), scp_fock_matrix_integrals::scp_1el(), scp_fock_matrix_integrals::scp_1el_ew(), and scp_dispersion::scp_disp_2C().

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