DIPELM  2.0
Data Types | Variables
dipelmdefs Module Reference

Data Types

type  CIvect
 

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 =0.073500D0
 
complex(kind=idp), parameter eye =(0, 1.0)
 
real(kind=idp), parameter r_bohr =5.2917721092d-11
 
real(kind=idp), parameter convert_au_to_megabarns =r_bohr**2 * 1.
 
integer, parameter max_sym =8
 
integer, parameter ir_max =8
 
integer, parameter max_states_for_dipoles =1000
 
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 /) )
 
real(kind=idp), dimension(3, 31) lebedev_oct_31_grid =RESHAPE( (/& 0.00000000, 0.00000000, 0.003564681, & 0.00000000, 20.2288199, 0.020207384, & 0.00000000, 45.0000000, 0.022867624, & 0.00000000, 69.7711801, 0.020207384, & 0.00000000, 90.0000000, 0.003564681, & 7.52995108, 82.5342479, 0.032854216, & 10.7708560, 58.3237741, 0.044241991, & 16.8498911, 33.2761302, 0.044241991, & 17.5875412, 73.1871458, 0.041265902, & 20.2288199, 90.0000000, 0.020207384, & 25.0816830, 47.8327264, 0.044869633, & 29.7677350, 63.5962810, 0.044150172, & 32.1331436, 80.8487219, 0.044241991, & 45.0000000, 10.5884838, 0.032854216, & 45.0000000, 24.1455738, 0.041265902, & 45.0000000, 38.9683735, 0.044150172, & 45.0000000, 54.7356103, 0.044587065, & 45.0000000, 71.6876561, 0.044869633, & 45.0000000, 90.0000000, 0.022867624, & 57.8668563, 80.8487219, 0.044241991, & 60.2322650, 63.5962810, 0.044150172, & 64.9183170, 47.8327264, 0.044869633, & 69.7711801, 90.0000000, 0.020207384, & 72.4124588, 73.1871458, 0.041265902, & 73.1501089, 33.2761302, 0.044241991, & 79.2291440, 58.3237741, 0.044241991, & 82.4700489, 82.5342479, 0.032854216, & 90.0000000, 20.2288199, 0.020207384, & 90.0000000, 45.0000000, 0.022867624, & 90.0000000, 69.7711801, 0.020207384, & 90.0000000, 90.0000000, 0.003564681 & /), (/3,31/), order = (/2,1/) ) eal(kind=idp) :: lebedev_full_10_grid(3, 50) =RESHAPE( (/& 0.000000000000000, 90.000000000000000 , 0.012698412698413 180.000000000000000, 90.000000000000000 , 0.012698412698413 90.000000000000000, 90.000000000000000 , 0.012698412698413 -90.000000000000000, 90.000000000000000 , 0.012698412698413 90.000000000000000, 0.000000000000000 , 0.012698412698413 90.000000000000000, 180.000000000000000 , 0.01269841269841 90.000000000000000, 45.000000000000000 , 0.02257495590828 90.000000000000000, 135.000000000000000 , 0.02257495590828 -90.000000000000000 , 45.000000000000000 , 0.022574955908289 -90.000000000000000 , 135.000000000000000 , 0.022574955908289 0.000000000000000 , 45.000000000000000 , 0.022574955908289 0.000000000000000 , 135.000000000000000 , 0.022574955908289 180.000000000000000 , 45.000000000000000 , 0.022574955908289 180.000000000000000 , 135.000000000000000 , 0.022574955908289 45.000000000000000, 90.000000000000000 , 0.02257495590828 -45.000000000000000 , 90.000000000000000 , 0.022574955908289 135.000000000000000 , 90.000000000000000 , 0.022574955908289 -135.000000000000000, 90.000000000000000 , 0.02257495590828 45.000000000000000, 54.735610317245346 , 0.02109375000000 45.000000000000000, 125.264389682754654 , 0.02109375000000 -45.000000000000000 , 54.735610317245346 , 0.021093750000000 -45.000000000000000 , 125.264389682754654 , 0.021093750000000 135.000000000000000 , 54.735610317245346 , 0.021093750000000 135.000000000000000 , 125.264389682754654 , 0.021093750000000 -135.000000000000000, 54.735610317245346 , 0.02109375000000 -135.000000000000000, 125.264389682754654 , 0.02109375000000 45.000000000000000, 25.239401820678911 , 0.02017333553791 45.000000000000000, 154.760598179321079 , 0.02017333553791 -45.000000000000000 , 25.239401820678911 , 0.020173335537919 -45.000000000000000 , 154.760598179321079 , 0.020173335537919 135.000000000000000 , 25.239401820678911 , 0.020173335537919 135.000000000000000 , 154.760598179321079 , 0.020173335537919 -135.000000000000000, 25.239401820678911 , 0.02017333553791 -135.000000000000000, 154.760598179321079 , 0.02017333553791 71.565051177077990, 72.451599386207704 , 0.02017333553791 -71.565051177077990 , 72.451599386207704 , 0.020173335537919 71.565051177077990, 107.548400613792296 , 0.02017333553791 -71.565051177077990 , 107.548400613792296 , 0.020173335537919 108.434948822922010 , 72.451599386207704 , 0.020173335537919 -108.434948822922010, 72.451599386207704 , 0.02017333553791 108.434948822922010 , 107.548400613792296 , 0.020173335537919 -108.434948822922010, 107.548400613792296 , 0.02017333553791 18.434948822922017, 72.451599386207704 , 0.02017333553791 161.565051177078004 , 72.451599386207704 , 0.020173335537919 18.434948822922017, 107.548400613792296 , 0.02017333553791 161.565051177078004, 107.548400613792296 , 0.02017333553791 -18.434948822922017 , 72.451599386207704 , 0.020173335537919 -161.565051177078004, 72.451599386207704 , 0.02017333553791 -18.434948822922017 , 107.548400613792296 , 0.020173335537919 -161.565051177078004, 107.548400613792296 , 0.02017333553791 /), (/3,50/), order = (/2,1/) )
 
real(kind=idp), dimension(3, 110) lebedev_full_17_grid =RESHAPE( (/ 0.000000000000000 , 90.000000000000000 , 0.003828270494937 & 180.000000000000000 , 90.000000000000000 , 0.003828270494937 & 90.000000000000000 , 90.000000000000000 , 0.003828270494937 & -90.000000000000000 , 90.000000000000000 , 0.003828270494937 & 90.000000000000000 , 0.000000000000000 , 0.003828270494937 & 90.000000000000000 , 180.000000000000000, 0.00382827049493 & 45.000000000000000 , 54.735610317245346, 0.00979373751248 & 45.000000000000000 , 125.264389682754654, 0.00979373751248 & -45.000000000000000 , 54.735610317245346 , 0.009793737512488 & -45.000000000000000 , 125.264389682754654 , 0.009793737512488 & 135.000000000000000 , 54.735610317245346 , 0.009793737512488 & 135.000000000000000 , 125.264389682754654 , 0.009793737512488 & -135.000000000000000 , 54.735610317245346, 0.00979373751248 & -135.000000000000000 , 125.264389682754654, 0.00979373751248 & 45.000000000000000 , 15.176481556075425, 0.00821173728319 & 45.000000000000000 , 164.823518443924598, 0.00821173728319 & -45.000000000000000 , 15.176481556075425 , 0.008211737283191 & -45.000000000000000 , 164.823518443924598 , 0.008211737283191 & 135.000000000000000 , 15.176481556075425 , 0.008211737283191 & 135.000000000000000 , 164.823518443924598 , 0.008211737283191 & -135.000000000000000 , 15.176481556075425 , 0.008211737283191 & -135.000000000000000 , 164.823518443924598 , 0.008211737283191 & 79.142249366142039 , 79.332125737120890 , 0.008211737283191 & -79.142249366142039 , 79.332125737120890 , 0.008211737283191 & 79.142249366142039 , 100.667874262879110 , 0.008211737283191 & -79.142249366142039 , 100.667874262879110 , 0.008211737283191 & 100.857750633857975 , 79.332125737120890 , 0.008211737283191 & -100.857750633857975 , 79.332125737120890 , 0.008211737283191 & 100.857750633857975 , 100.667874262879110 , 0.008211737283191 & -100.857750633857975 , 100.667874262879110 , 0.008211737283191 & 10.857750633857979 , 79.332125737120890 , 0.008211737283191 & 169.142249366142011 , 79.332125737120890 , 0.008211737283191 & 10.857750633857979 , 100.667874262879110 , 0.008211737283191 & 169.142249366142011 , 100.667874262879110 , 0.008211737283191 & -10.857750633857979 , 79.332125737120890 , 0.008211737283191 & -169.142249366142011 , 79.332125737120890 , 0.008211737283191 & -10.857750633857979 , 100.667874262879110 , 0.008211737283191 & -169.142249366142011 , 100.667874262879110 , 0.008211737283191 & 45.000000000000000 , 77.528304436344783 , 0.009942814891178 & 45.000000000000000 , 102.471695563655231 , 0.009942814891178 & -45.000000000000000 , 77.528304436344783 , 0.009942814891178 & -45.000000000000000 , 102.471695563655231 , 0.009942814891178 & 135.000000000000000 , 77.528304436344783 , 0.009942814891178 & 135.000000000000000 , 102.471695563655231 , 0.009942814891178 & -135.000000000000000 , 77.528304436344783 , 0.009942814891178 & -135.000000000000000 , 102.471695563655231 , 0.009942814891178 & 17.369198090442442 , 46.336552258147378 , 0.009942814891178 & -17.369198090442442 , 46.336552258147378 , 0.009942814891178 & 17.369198090442442 , 133.663447741852622 , 0.009942814891178 & -17.369198090442442 , 133.663447741852622 , 0.009942814891178 & 162.630801909557562 , 46.336552258147378 , 0.009942814891178 & -162.630801909557562 , 46.336552258147378 , 0.009942814891178 & 162.630801909557562 , 133.663447741852622 , 0.009942814891178 & -162.630801909557562 , 133.663447741852622 , 0.009942814891178 & 72.630801909557576 , 46.336552258147378 , 0.009942814891178 & 107.369198090442438 , 46.336552258147378 , 0.009942814891178 & 72.630801909557576 , 133.663447741852622 , 0.009942814891178 & 107.369198090442438 , 133.663447741852622 , 0.009942814891178 & -72.630801909557576 , 46.336552258147378 , 0.009942814891178 & -107.369198090442438 , 46.336552258147378 , 0.009942814891178 & -72.630801909557576 , 133.663447741852622 , 0.009942814891178 & -107.369198090442438 , 133.663447741852622 , 0.009942814891178 & 45.000000000000000 , 34.027408105510005 , 0.009595471336071 & 45.000000000000000 , 145.972591894489995 , 0.009595471336071 & -45.000000000000000 , 34.027408105510005 , 0.009595471336071 & -45.000000000000000 , 145.972591894489995 , 0.009595471336071 & 135.000000000000000 , 34.027408105510005 , 0.009595471336071 & 135.000000000000000 , 145.972591894489995 , 0.009595471336071 & -135.000000000000000 , 34.027408105510005 , 0.009595471336071 & -135.000000000000000 , 145.972591894489995 , 0.009595471336071 & 64.478237843366074 , 66.691018332392488 , 0.009595471336071 & -64.478237843366074 , 66.691018332392488 , 0.009595471336071 & 64.478237843366074 , 113.308981667607512 , 0.009595471336071 & -64.478237843366074 , 113.308981667607512 , 0.009595471336071 & 115.521762156633926 , 66.691018332392488 , 0.009595471336071 & -115.521762156633926 , 66.691018332392488 , 0.009595471336071 & 115.521762156633926 , 113.308981667607512 , 0.009595471336071 & -115.521762156633926 , 113.308981667607512 , 0.009595471336071 & 25.521762156633940 , 66.691018332392488 , 0.009595471336071 & 154.478237843366060 , 66.691018332392488 , 0.009595471336071 & 25.521762156633940 , 113.308981667607512 , 0.009595471336071 & 154.478237843366060 , 113.308981667607512 , 0.009595471336071 & -25.521762156633940 , 66.691018332392488 , 0.009595471336071 & -154.478237843366060 , 66.691018332392488 , 0.009595471336071 & -25.521762156633940 , 113.308981667607512 , 0.009595471336071 & -154.478237843366060 , 113.308981667607512 , 0.009595471336071 & 61.421065207205885 , 90.000000000000000 , 0.009694996361663 & -61.421065207205885 , 90.000000000000000 , 0.009694996361663 & 118.578934792794129 , 90.000000000000000 , 0.009694996361663 & -118.578934792794129 , 90.000000000000000 , 0.009694996361663 & 28.578934792794119 , 90.000000000000000 , 0.009694996361663 & -28.578934792794119 , 90.000000000000000 , 0.009694996361663 & 151.421065207205885 , 90.000000000000000 , 0.009694996361663 & -151.421065207205885 , 90.000000000000000 , 0.009694996361663 & 0.000000000000000 , 28.578934792794119 , 0.009694996361663 & 0.000000000000000 , 151.421065207205885 , 0.009694996361663 & 180.000000000000000 , 28.578934792794119 , 0.009694996361663 & 180.000000000000000 , 151.421065207205885 , 0.009694996361663 & 0.000000000000000 , 61.421065207205885 , 0.009694996361663 & 0.000000000000000 , 118.578934792794129 , 0.009694996361663 & 180.000000000000000 , 61.421065207205885 , 0.009694996361663 & 180.000000000000000 , 118.578934792794129 , 0.009694996361663 & 90.000000000000000 , 28.578934792794119 , 0.009694996361663 & 90.000000000000000 , 151.421065207205885 , 0.009694996361663 & -90.000000000000000 , 28.578934792794119 , 0.009694996361663 & -90.000000000000000 , 151.421065207205885 , 0.009694996361663 & 90.000000000000000 , 61.421065207205885 , 0.009694996361663 & 90.000000000000000 , 118.578934792794129 , 0.009694996361663 & -90.000000000000000 , 61.421065207205885 , 0.009694996361663 & -90.000000000000000 , 118.578934792794129 , 0.009694996361663 & /), (/3,110/), order = (/2,1/) )
 

Variable Documentation

◆ alpha

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

◆ convert_au_to_megabarns

real(kind=idp), parameter dipelmdefs::convert_au_to_megabarns =r_bohr**2 * 1.

◆ eye

complex(kind=idp), parameter dipelmdefs::eye =(0, 1.0)

◆ icp

integer, parameter dipelmdefs::icp =idp

◆ idp

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

◆ ipd2h

integer, dimension(ir_max,ir_max), parameter dipelmdefs::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 dipelmdefs::ir_max =8

◆ lebedev_full_17_grid

real(kind=idp), dimension(3,110) dipelmdefs::lebedev_full_17_grid =RESHAPE( (/ 0.000000000000000 , 90.000000000000000 , 0.003828270494937 & 180.000000000000000 , 90.000000000000000 , 0.003828270494937 & 90.000000000000000 , 90.000000000000000 , 0.003828270494937 & -90.000000000000000 , 90.000000000000000 , 0.003828270494937 & 90.000000000000000 , 0.000000000000000 , 0.003828270494937 & 90.000000000000000 , 180.000000000000000, 0.00382827049493 & 45.000000000000000 , 54.735610317245346, 0.00979373751248 & 45.000000000000000 , 125.264389682754654, 0.00979373751248 & -45.000000000000000 , 54.735610317245346 , 0.009793737512488 & -45.000000000000000 , 125.264389682754654 , 0.009793737512488 & 135.000000000000000 , 54.735610317245346 , 0.009793737512488 & 135.000000000000000 , 125.264389682754654 , 0.009793737512488 & -135.000000000000000 , 54.735610317245346, 0.00979373751248 & -135.000000000000000 , 125.264389682754654, 0.00979373751248 & 45.000000000000000 , 15.176481556075425, 0.00821173728319 & 45.000000000000000 , 164.823518443924598, 0.00821173728319 & -45.000000000000000 , 15.176481556075425 , 0.008211737283191 & -45.000000000000000 , 164.823518443924598 , 0.008211737283191 & 135.000000000000000 , 15.176481556075425 , 0.008211737283191 & 135.000000000000000 , 164.823518443924598 , 0.008211737283191 & -135.000000000000000 , 15.176481556075425 , 0.008211737283191 & -135.000000000000000 , 164.823518443924598 , 0.008211737283191 & 79.142249366142039 , 79.332125737120890 , 0.008211737283191 & -79.142249366142039 , 79.332125737120890 , 0.008211737283191 & 79.142249366142039 , 100.667874262879110 , 0.008211737283191 & -79.142249366142039 , 100.667874262879110 , 0.008211737283191 & 100.857750633857975 , 79.332125737120890 , 0.008211737283191 & -100.857750633857975 , 79.332125737120890 , 0.008211737283191 & 100.857750633857975 , 100.667874262879110 , 0.008211737283191 & -100.857750633857975 , 100.667874262879110 , 0.008211737283191 & 10.857750633857979 , 79.332125737120890 , 0.008211737283191 & 169.142249366142011 , 79.332125737120890 , 0.008211737283191 & 10.857750633857979 , 100.667874262879110 , 0.008211737283191 & 169.142249366142011 , 100.667874262879110 , 0.008211737283191 & -10.857750633857979 , 79.332125737120890 , 0.008211737283191 & -169.142249366142011 , 79.332125737120890 , 0.008211737283191 & -10.857750633857979 , 100.667874262879110 , 0.008211737283191 & -169.142249366142011 , 100.667874262879110 , 0.008211737283191 & 45.000000000000000 , 77.528304436344783 , 0.009942814891178 & 45.000000000000000 , 102.471695563655231 , 0.009942814891178 & -45.000000000000000 , 77.528304436344783 , 0.009942814891178 & -45.000000000000000 , 102.471695563655231 , 0.009942814891178 & 135.000000000000000 , 77.528304436344783 , 0.009942814891178 & 135.000000000000000 , 102.471695563655231 , 0.009942814891178 & -135.000000000000000 , 77.528304436344783 , 0.009942814891178 & -135.000000000000000 , 102.471695563655231 , 0.009942814891178 & 17.369198090442442 , 46.336552258147378 , 0.009942814891178 & -17.369198090442442 , 46.336552258147378 , 0.009942814891178 & 17.369198090442442 , 133.663447741852622 , 0.009942814891178 & -17.369198090442442 , 133.663447741852622 , 0.009942814891178 & 162.630801909557562 , 46.336552258147378 , 0.009942814891178 & -162.630801909557562 , 46.336552258147378 , 0.009942814891178 & 162.630801909557562 , 133.663447741852622 , 0.009942814891178 & -162.630801909557562 , 133.663447741852622 , 0.009942814891178 & 72.630801909557576 , 46.336552258147378 , 0.009942814891178 & 107.369198090442438 , 46.336552258147378 , 0.009942814891178 & 72.630801909557576 , 133.663447741852622 , 0.009942814891178 & 107.369198090442438 , 133.663447741852622 , 0.009942814891178 & -72.630801909557576 , 46.336552258147378 , 0.009942814891178 & -107.369198090442438 , 46.336552258147378 , 0.009942814891178 & -72.630801909557576 , 133.663447741852622 , 0.009942814891178 & -107.369198090442438 , 133.663447741852622 , 0.009942814891178 & 45.000000000000000 , 34.027408105510005 , 0.009595471336071 & 45.000000000000000 , 145.972591894489995 , 0.009595471336071 & -45.000000000000000 , 34.027408105510005 , 0.009595471336071 & -45.000000000000000 , 145.972591894489995 , 0.009595471336071 & 135.000000000000000 , 34.027408105510005 , 0.009595471336071 & 135.000000000000000 , 145.972591894489995 , 0.009595471336071 & -135.000000000000000 , 34.027408105510005 , 0.009595471336071 & -135.000000000000000 , 145.972591894489995 , 0.009595471336071 & 64.478237843366074 , 66.691018332392488 , 0.009595471336071 & -64.478237843366074 , 66.691018332392488 , 0.009595471336071 & 64.478237843366074 , 113.308981667607512 , 0.009595471336071 & -64.478237843366074 , 113.308981667607512 , 0.009595471336071 & 115.521762156633926 , 66.691018332392488 , 0.009595471336071 & -115.521762156633926 , 66.691018332392488 , 0.009595471336071 & 115.521762156633926 , 113.308981667607512 , 0.009595471336071 & -115.521762156633926 , 113.308981667607512 , 0.009595471336071 & 25.521762156633940 , 66.691018332392488 , 0.009595471336071 & 154.478237843366060 , 66.691018332392488 , 0.009595471336071 & 25.521762156633940 , 113.308981667607512 , 0.009595471336071 & 154.478237843366060 , 113.308981667607512 , 0.009595471336071 & -25.521762156633940 , 66.691018332392488 , 0.009595471336071 & -154.478237843366060 , 66.691018332392488 , 0.009595471336071 & -25.521762156633940 , 113.308981667607512 , 0.009595471336071 & -154.478237843366060 , 113.308981667607512 , 0.009595471336071 & 61.421065207205885 , 90.000000000000000 , 0.009694996361663 & -61.421065207205885 , 90.000000000000000 , 0.009694996361663 & 118.578934792794129 , 90.000000000000000 , 0.009694996361663 & -118.578934792794129 , 90.000000000000000 , 0.009694996361663 & 28.578934792794119 , 90.000000000000000 , 0.009694996361663 & -28.578934792794119 , 90.000000000000000 , 0.009694996361663 & 151.421065207205885 , 90.000000000000000 , 0.009694996361663 & -151.421065207205885 , 90.000000000000000 , 0.009694996361663 & 0.000000000000000 , 28.578934792794119 , 0.009694996361663 & 0.000000000000000 , 151.421065207205885 , 0.009694996361663 & 180.000000000000000 , 28.578934792794119 , 0.009694996361663 & 180.000000000000000 , 151.421065207205885 , 0.009694996361663 & 0.000000000000000 , 61.421065207205885 , 0.009694996361663 & 0.000000000000000 , 118.578934792794129 , 0.009694996361663 & 180.000000000000000 , 61.421065207205885 , 0.009694996361663 & 180.000000000000000 , 118.578934792794129 , 0.009694996361663 & 90.000000000000000 , 28.578934792794119 , 0.009694996361663 & 90.000000000000000 , 151.421065207205885 , 0.009694996361663 & -90.000000000000000 , 28.578934792794119 , 0.009694996361663 & -90.000000000000000 , 151.421065207205885 , 0.009694996361663 & 90.000000000000000 , 61.421065207205885 , 0.009694996361663 & 90.000000000000000 , 118.578934792794129 , 0.009694996361663 & -90.000000000000000 , 61.421065207205885 , 0.009694996361663 & -90.000000000000000 , 118.578934792794129 , 0.009694996361663 & /), (/3,110/), order = (/2,1/) )

◆ lebedev_oct_31_grid

real(kind=idp), dimension(3,31) dipelmdefs::lebedev_oct_31_grid =RESHAPE( (/& 0.00000000, 0.00000000, 0.003564681, & 0.00000000, 20.2288199, 0.020207384, & 0.00000000, 45.0000000, 0.022867624, & 0.00000000, 69.7711801, 0.020207384, & 0.00000000, 90.0000000, 0.003564681, & 7.52995108, 82.5342479, 0.032854216, & 10.7708560, 58.3237741, 0.044241991, & 16.8498911, 33.2761302, 0.044241991, & 17.5875412, 73.1871458, 0.041265902, & 20.2288199, 90.0000000, 0.020207384, & 25.0816830, 47.8327264, 0.044869633, & 29.7677350, 63.5962810, 0.044150172, & 32.1331436, 80.8487219, 0.044241991, & 45.0000000, 10.5884838, 0.032854216, & 45.0000000, 24.1455738, 0.041265902, & 45.0000000, 38.9683735, 0.044150172, & 45.0000000, 54.7356103, 0.044587065, & 45.0000000, 71.6876561, 0.044869633, & 45.0000000, 90.0000000, 0.022867624, & 57.8668563, 80.8487219, 0.044241991, & 60.2322650, 63.5962810, 0.044150172, & 64.9183170, 47.8327264, 0.044869633, & 69.7711801, 90.0000000, 0.020207384, & 72.4124588, 73.1871458, 0.041265902, & 73.1501089, 33.2761302, 0.044241991, & 79.2291440, 58.3237741, 0.044241991, & 82.4700489, 82.5342479, 0.032854216, & 90.0000000, 20.2288199, 0.020207384, & 90.0000000, 45.0000000, 0.022867624, & 90.0000000, 69.7711801, 0.020207384, & 90.0000000, 90.0000000, 0.003564681 & /), (/3,31/), order = (/2,1/) ) eal(kind=idp) :: lebedev_full_10_grid(3, 50) =RESHAPE( (/& 0.000000000000000, 90.000000000000000 , 0.012698412698413 180.000000000000000, 90.000000000000000 , 0.012698412698413 90.000000000000000, 90.000000000000000 , 0.012698412698413 -90.000000000000000, 90.000000000000000 , 0.012698412698413 90.000000000000000, 0.000000000000000 , 0.012698412698413 90.000000000000000, 180.000000000000000 , 0.01269841269841 90.000000000000000, 45.000000000000000 , 0.02257495590828 90.000000000000000, 135.000000000000000 , 0.02257495590828 -90.000000000000000 , 45.000000000000000 , 0.022574955908289 -90.000000000000000 , 135.000000000000000 , 0.022574955908289 0.000000000000000 , 45.000000000000000 , 0.022574955908289 0.000000000000000 , 135.000000000000000 , 0.022574955908289 180.000000000000000 , 45.000000000000000 , 0.022574955908289 180.000000000000000 , 135.000000000000000 , 0.022574955908289 45.000000000000000, 90.000000000000000 , 0.02257495590828 -45.000000000000000 , 90.000000000000000 , 0.022574955908289 135.000000000000000 , 90.000000000000000 , 0.022574955908289 -135.000000000000000, 90.000000000000000 , 0.02257495590828 45.000000000000000, 54.735610317245346 , 0.02109375000000 45.000000000000000, 125.264389682754654 , 0.02109375000000 -45.000000000000000 , 54.735610317245346 , 0.021093750000000 -45.000000000000000 , 125.264389682754654 , 0.021093750000000 135.000000000000000 , 54.735610317245346 , 0.021093750000000 135.000000000000000 , 125.264389682754654 , 0.021093750000000 -135.000000000000000, 54.735610317245346 , 0.02109375000000 -135.000000000000000, 125.264389682754654 , 0.02109375000000 45.000000000000000, 25.239401820678911 , 0.02017333553791 45.000000000000000, 154.760598179321079 , 0.02017333553791 -45.000000000000000 , 25.239401820678911 , 0.020173335537919 -45.000000000000000 , 154.760598179321079 , 0.020173335537919 135.000000000000000 , 25.239401820678911 , 0.020173335537919 135.000000000000000 , 154.760598179321079 , 0.020173335537919 -135.000000000000000, 25.239401820678911 , 0.02017333553791 -135.000000000000000, 154.760598179321079 , 0.02017333553791 71.565051177077990, 72.451599386207704 , 0.02017333553791 -71.565051177077990 , 72.451599386207704 , 0.020173335537919 71.565051177077990, 107.548400613792296 , 0.02017333553791 -71.565051177077990 , 107.548400613792296 , 0.020173335537919 108.434948822922010 , 72.451599386207704 , 0.020173335537919 -108.434948822922010, 72.451599386207704 , 0.02017333553791 108.434948822922010 , 107.548400613792296 , 0.020173335537919 -108.434948822922010, 107.548400613792296 , 0.02017333553791 18.434948822922017, 72.451599386207704 , 0.02017333553791 161.565051177078004 , 72.451599386207704 , 0.020173335537919 18.434948822922017, 107.548400613792296 , 0.02017333553791 161.565051177078004, 107.548400613792296 , 0.02017333553791 -18.434948822922017 , 72.451599386207704 , 0.020173335537919 -161.565051177078004, 72.451599386207704 , 0.02017333553791 -18.434948822922017 , 107.548400613792296 , 0.020173335537919 -161.565051177078004, 107.548400613792296 , 0.02017333553791 /), (/3,50/), order = (/2,1/) )

◆ max_states_for_dipoles

integer, parameter dipelmdefs::max_states_for_dipoles =1000

◆ max_sym

integer, parameter dipelmdefs::max_sym =8

◆ maxprop_par

integer, parameter dipelmdefs::maxprop_par =8

◆ pi

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

◆ point_group_name

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

◆ r_bohr

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

◆ ryd

real(kind=idp), parameter dipelmdefs::ryd =0.073500D0

◆ small_int

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

◆ xyz_irrep

integer, dimension(3,8), parameter dipelmdefs::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/) )