Variables
integer, parameter	idp = kind(1d0)
integer, parameter	icp = idp
real(kind=idp), parameter	small_int = 10d0**(-10)
real(kind=idp), parameter	pi = 3.1415926535897932_idp
real(kind=idp), parameter	alpha = 1/137.03599907_idp
integer, parameter	maxprop_par = 8
real(kind=idp), parameter	ryd = 0.073500_idp
real(kind=idp), parameter	ha2ev = 27.211_idp
complex(kind=idp), parameter	eye = (0.0_idp, 1.0_idp)
real(kind=idp), parameter	r_bohr = 5.2917721092d-11
real(kind=idp), parameter	convert_au_to_megabarns = r_bohr*2 1.0d22
integer, parameter	max_sym = 8
integer, parameter	ir_max = 8
integer, parameter	max_states_for_dipoles = 10000
integer, parameter	max_energies_for_aligned = 100
character(len=3), dimension(8)	point_group_name = (/ "C1 ","Cs ","C2 ","Ci ","C2v","C2h","D2 ","D2h"/)
integer, dimension(3, 8), parameter	xyz_irrep = RESHAPE( (/ 1,1,1, 1,2,1, 2,1,2, 2,2,2, 3,1,2, 3,2,3, 3,4,2, 3,5,2 /), (/3, 8/), order = (/2,1/) )
integer, dimension(ir_max, ir_max), parameter	ipd2h =RESHAPE( (/ 1,2,3,4,5,6,7,8, 2,1,4,3,6,5,8,7, 3,4,1,2,7,8,5,6, 4,3,2,1,8,7,6,5, 5,6,7,8,1,2,3,4, 6,5,8,7,2,1,4,3, 7,8,5,6,3,4,1,2, 8,7,6,5,4,3,2,1/), (/ ir_max, ir_max /) )

Variable Documentation

◆ alpha

real(kind=idp), parameter dipelm_defs::alpha = 1/137.03599907_idp

◆ convert_au_to_megabarns

real(kind=idp), parameter dipelm_defs::convert_au_to_megabarns = r_bohr**2 * 1.0d22

◆ eye

complex(kind=idp), parameter dipelm_defs::eye = (0.0_idp, 1.0_idp)

◆ ha2ev

real(kind=idp), parameter dipelm_defs::ha2ev = 27.211_idp

◆ icp

integer, parameter dipelm_defs::icp = idp

◆ idp

integer, parameter dipelm_defs::idp = kind(1d0)

◆ ipd2h

integer, dimension(ir_max,ir_max), parameter dipelm_defs::ipd2h =RESHAPE( (/ 1,2,3,4,5,6,7,8, 2,1,4,3,6,5,8,7, 3,4,1,2,7,8,5,6, 4,3,2,1,8,7,6,5, 5,6,7,8,1,2,3,4, 6,5,8,7,2,1,4,3, 7,8,5,6,3,4,1,2, 8,7,6,5,4,3,2,1/), (/ ir_max, ir_max /) )

◆ ir_max

integer, parameter dipelm_defs::ir_max = 8

◆ max_energies_for_aligned

integer, parameter dipelm_defs::max_energies_for_aligned = 100

◆ max_states_for_dipoles

integer, parameter dipelm_defs::max_states_for_dipoles = 10000

◆ max_sym

integer, parameter dipelm_defs::max_sym = 8

◆ maxprop_par

integer, parameter dipelm_defs::maxprop_par = 8

◆ pi

real(kind=idp), parameter dipelm_defs::pi = 3.1415926535897932_idp

◆ point_group_name

character(len=3), dimension(8) dipelm_defs::point_group_name = (/ "C1 ","Cs ","C2 ","Ci ","C2v","C2h","D2 ","D2h"/)

◆ r_bohr

real(kind=idp), parameter dipelm_defs::r_bohr = 5.2917721092d-11

◆ ryd

real(kind=idp), parameter dipelm_defs::ryd = 0.073500_idp

◆ small_int

real(kind=idp), parameter dipelm_defs::small_int = 10d0**(-10)

◆ xyz_irrep

integer, dimension(3,8), parameter dipelm_defs::xyz_irrep = RESHAPE( (/ 1,1,1, 1,2,1, 2,1,2, 2,2,2, 3,1,2, 3,2,3, 3,4,2, 3,5,2 /), (/3, 8/), order = (/2,1/) )

Variables