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164 lines
4.9 KiB
Fortran
164 lines
4.9 KiB
Fortran
BEGIN_PROVIDER [ double precision, slater_bragg_radii, (0:100)]
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implicit none
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BEGIN_DOC
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! atomic radii in Angstrom defined in table I of JCP 41, 3199 (1964) Slater
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! execpt for the Hydrogen atom where we took the value of Becke (1988, JCP)
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END_DOC
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slater_bragg_radii = 0.d0
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slater_bragg_radii(1) = 0.35d0
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slater_bragg_radii(2) = 0.35d0
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slater_bragg_radii(3) = 1.45d0
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slater_bragg_radii(4) = 1.05d0
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slater_bragg_radii(5) = 0.85d0
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slater_bragg_radii(6) = 0.70d0
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slater_bragg_radii(7) = 0.65d0
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slater_bragg_radii(8) = 0.60d0
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slater_bragg_radii(9) = 0.50d0
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slater_bragg_radii(10) = 0.45d0
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slater_bragg_radii(11) = 1.80d0
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slater_bragg_radii(12) = 1.70d0
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slater_bragg_radii(13) = 1.50d0
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slater_bragg_radii(14) = 1.25d0
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slater_bragg_radii(15) = 1.10d0
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slater_bragg_radii(16) = 1.00d0
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slater_bragg_radii(17) = 1.00d0
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slater_bragg_radii(18) = 1.00d0
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slater_bragg_radii(19) = 2.20d0
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slater_bragg_radii(20) = 1.80d0
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slater_bragg_radii(21) = 1.60d0
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slater_bragg_radii(22) = 1.40d0
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slater_bragg_radii(23) = 1.34d0
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slater_bragg_radii(24) = 1.40d0
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slater_bragg_radii(25) = 1.40d0
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slater_bragg_radii(26) = 1.40d0
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slater_bragg_radii(27) = 1.35d0
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slater_bragg_radii(28) = 1.35d0
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slater_bragg_radii(29) = 1.35d0
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slater_bragg_radii(30) = 1.35d0
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slater_bragg_radii(31) = 1.30d0
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slater_bragg_radii(32) = 1.25d0
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slater_bragg_radii(33) = 1.15d0
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slater_bragg_radii(34) = 1.15d0
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slater_bragg_radii(35) = 1.15d0
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slater_bragg_radii(36) = 1.10d0
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slater_bragg_radii(37) = 2.35d0
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slater_bragg_radii(38) = 2.00d0
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slater_bragg_radii(39) = 1.80d0
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slater_bragg_radii(40) = 1.55d0
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slater_bragg_radii(41) = 1.45d0
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slater_bragg_radii(42) = 1.45d0
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slater_bragg_radii(43) = 1.35d0
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slater_bragg_radii(44) = 1.30d0
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slater_bragg_radii(45) = 1.35d0
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slater_bragg_radii(46) = 1.40d0
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slater_bragg_radii(47) = 1.60d0
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slater_bragg_radii(48) = 1.55d0
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slater_bragg_radii(49) = 1.55d0
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slater_bragg_radii(50) = 1.45d0
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slater_bragg_radii(51) = 1.45d0
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slater_bragg_radii(52) = 1.40d0
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slater_bragg_radii(53) = 1.40d0
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slater_bragg_radii(54) = 1.40d0
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slater_bragg_radii(55) = 2.60d0
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slater_bragg_radii(56) = 2.15d0
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slater_bragg_radii(57) = 1.95d0
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slater_bragg_radii(58) = 1.85d0
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slater_bragg_radii(59) = 1.85d0
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slater_bragg_radii(60) = 1.85d0
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slater_bragg_radii(61) = 1.85d0
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slater_bragg_radii(62) = 1.85d0
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slater_bragg_radii(63) = 1.85d0
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slater_bragg_radii(64) = 1.80d0
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slater_bragg_radii(65) = 1.75d0
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slater_bragg_radii(66) = 1.75d0
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slater_bragg_radii(67) = 1.75d0
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slater_bragg_radii(68) = 1.75d0
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slater_bragg_radii(69) = 1.75d0
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slater_bragg_radii(70) = 1.75d0
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slater_bragg_radii(71) = 1.75d0
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slater_bragg_radii(72) = 1.55d0
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slater_bragg_radii(73) = 1.45d0
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slater_bragg_radii(74) = 1.35d0
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slater_bragg_radii(75) = 1.30d0
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slater_bragg_radii(76) = 1.30d0
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slater_bragg_radii(77) = 1.35d0
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slater_bragg_radii(78) = 1.35d0
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slater_bragg_radii(79) = 1.35d0
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slater_bragg_radii(80) = 1.50d0
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slater_bragg_radii(81) = 1.90d0
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slater_bragg_radii(82) = 1.75d0
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slater_bragg_radii(83) = 1.60d0
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slater_bragg_radii(84) = 1.90d0
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slater_bragg_radii(85) = 1.50d0
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slater_bragg_radii(86) = 1.50d0
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END_PROVIDER
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BEGIN_PROVIDER [double precision, slater_bragg_radii_ua, (0:100)]
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implicit none
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integer :: i
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do i = 0, 100
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slater_bragg_radii_ua(i) = slater_bragg_radii(i) * 1.889725989d0
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, slater_bragg_radii_per_atom, (nucl_num)]
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implicit none
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integer :: i
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do i = 1, nucl_num
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slater_bragg_radii_per_atom(i) = slater_bragg_radii(max(1,int(nucl_charge(i))))
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, slater_bragg_radii_per_atom_ua, (nucl_num)]
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implicit none
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integer :: i
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do i = 1, nucl_num
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slater_bragg_radii_per_atom_ua(i) = slater_bragg_radii_ua(max(1,int(nucl_charge(i))))
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, slater_bragg_type_inter_distance, (nucl_num, nucl_num)]
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implicit none
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integer :: i,j
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double precision :: xhi_tmp,u_ij
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slater_bragg_type_inter_distance = 0.d0
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do i = 1, nucl_num
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do j = i+1, nucl_num
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xhi_tmp = slater_bragg_radii_per_atom(i) / slater_bragg_radii_per_atom(j)
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u_ij = (xhi_tmp - 1.d0 ) / (xhi_tmp +1.d0)
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slater_bragg_type_inter_distance(i,j) = u_ij / (u_ij * u_ij - 1.d0)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, slater_bragg_type_inter_distance_ua, (nucl_num, nucl_num)]
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implicit none
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integer :: i,j
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double precision :: xhi_tmp,u_ij
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slater_bragg_type_inter_distance_ua = 0.d0
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do i = 1, nucl_num
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do j = i+1, nucl_num
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xhi_tmp = slater_bragg_radii_per_atom_ua(i) / slater_bragg_radii_per_atom_ua(j)
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u_ij = (xhi_tmp - 1.d0 ) / (xhi_tmp +1.d0)
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slater_bragg_type_inter_distance_ua(i,j) = u_ij / (u_ij * u_ij - 1.d0)
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if(slater_bragg_type_inter_distance_ua(i,j).gt.0.5d0)then
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slater_bragg_type_inter_distance_ua(i,j) = 0.5d0
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else if( slater_bragg_type_inter_distance_ua(i,j) .le.-0.5d0)then
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slater_bragg_type_inter_distance_ua(i,j) = -0.5d0
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endif
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enddo
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enddo
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END_PROVIDER
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