mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-12 22:53:29 +01:00
changed some radiis for DFT
This commit is contained in:
parent
879a83f1f7
commit
2e32cd2267
@ -64,7 +64,7 @@
|
||||
enddo
|
||||
|
||||
! Ga-Kr
|
||||
do i = 31, 36
|
||||
do i = 31, 100
|
||||
alpha_knowles(i) = 7.d0
|
||||
enddo
|
||||
|
||||
|
@ -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)
|
||||
|
@ -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
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user