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changed some radiis for DFT

This commit is contained in:
Emmanuel Giner LCT 2019-08-30 20:00:29 +02:00
parent 879a83f1f7
commit 2e32cd2267
3 changed files with 54 additions and 2 deletions
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2
src/becke_numerical_grid/integration_radial.irp.f
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@ -64,7 +64,7 @@
enddo
! Ga-Kr
do i = 31, 36
do i = 31, 100
alpha_knowles(i) = 7.d0
enddo

1
src/dft_utils_in_r/mo_in_r.irp.f
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@ -32,6 +32,7 @@
! k = 1 : x, k= 2, y, k 3, z
END_DOC
integer :: m
print*,'mo_num,n_points_final_grid',mo_num,n_points_final_grid
mos_grad_in_r_array = 0.d0
do m=1,3
call dgemm('N','N',mo_num,n_points_final_grid,ao_num,1.d0,mo_coef_transp,mo_num,aos_grad_in_r_array(1,1,m),ao_num,0.d0,mos_grad_in_r_array(1,1,m),mo_num)

53
src/nuclei/atomic_radii.irp.f
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@ -50,7 +50,58 @@ BEGIN_PROVIDER [ double precision, slater_bragg_radii, (0:100)]
slater_bragg_radii(33) = 1.15d0
slater_bragg_radii(34) = 1.15d0
slater_bragg_radii(35) = 1.15d0
slater_bragg_radii(36) = 1.15d0
slater_bragg_radii(36) = 1.10d0
slater_bragg_radii(37) = 2.35d0
slater_bragg_radii(38) = 2.00d0
slater_bragg_radii(39) = 1.80d0
slater_bragg_radii(40) = 1.55d0
slater_bragg_radii(41) = 1.45d0
slater_bragg_radii(42) = 1.45d0
slater_bragg_radii(43) = 1.35d0
slater_bragg_radii(44) = 1.30d0
slater_bragg_radii(45) = 1.35d0
slater_bragg_radii(46) = 1.40d0
slater_bragg_radii(47) = 1.60d0
slater_bragg_radii(48) = 1.55d0
slater_bragg_radii(49) = 1.55d0
slater_bragg_radii(50) = 1.45d0
slater_bragg_radii(51) = 1.45d0
slater_bragg_radii(52) = 1.40d0
slater_bragg_radii(53) = 1.40d0
slater_bragg_radii(54) = 1.40d0
slater_bragg_radii(55) = 2.60d0
slater_bragg_radii(56) = 2.15d0
slater_bragg_radii(57) = 1.95d0
slater_bragg_radii(58) = 1.85d0
slater_bragg_radii(59) = 1.85d0
slater_bragg_radii(60) = 1.85d0
slater_bragg_radii(61) = 1.85d0
slater_bragg_radii(62) = 1.85d0
slater_bragg_radii(63) = 1.85d0
slater_bragg_radii(64) = 1.80d0
slater_bragg_radii(65) = 1.75d0
slater_bragg_radii(66) = 1.75d0
slater_bragg_radii(67) = 1.75d0
slater_bragg_radii(68) = 1.75d0
slater_bragg_radii(69) = 1.75d0
slater_bragg_radii(70) = 1.75d0
slater_bragg_radii(71) = 1.75d0
slater_bragg_radii(72) = 1.55d0
slater_bragg_radii(73) = 1.45d0
slater_bragg_radii(74) = 1.35d0
slater_bragg_radii(75) = 1.30d0
slater_bragg_radii(76) = 1.30d0
slater_bragg_radii(77) = 1.35d0
slater_bragg_radii(78) = 1.35d0
slater_bragg_radii(79) = 1.35d0
slater_bragg_radii(80) = 1.50d0
slater_bragg_radii(81) = 1.90d0
slater_bragg_radii(82) = 1.75d0
slater_bragg_radii(83) = 1.60d0
slater_bragg_radii(84) = 1.90d0
slater_bragg_radii(85) = 1.50d0
slater_bragg_radii(86) = 1.50d0
END_PROVIDER