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corrected the laplacians of aos

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eginer 2019-01-29 16:08:28 +01:00
parent c35594edd3
commit dd5a451679
1 changed files with 34 additions and 17 deletions
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51
src/ao_basis/aos_value.irp.f
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@ -193,8 +193,8 @@ subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_la
END_DOC
double precision, intent(in) :: r(3)
double precision, intent(out) :: aos_array(ao_num)
double precision, intent(out) :: aos_grad_array(ao_num,3)
double precision, intent(out) :: aos_lapl_array(ao_num,3)
double precision, intent(out) :: aos_grad_array(3,ao_num)
double precision, intent(out) :: aos_lapl_array(3,ao_num)
integer :: power_ao(3)
integer :: i,j,k,l,m
@ -215,13 +215,13 @@ subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_la
do j = 1,Nucl_N_Aos(i)
k = Nucl_Aos_transposed(j,i) ! index of the ao in the ordered format
aos_array(k) = 0.d0
aos_grad_array(k,1) = 0.d0
aos_grad_array(k,2) = 0.d0
aos_grad_array(k,3) = 0.d0
aos_grad_array(1,k) = 0.d0
aos_grad_array(2,k) = 0.d0
aos_grad_array(3,k) = 0.d0
aos_lapl_array(k,1) = 0.d0
aos_lapl_array(k,2) = 0.d0
aos_lapl_array(k,3) = 0.d0
aos_lapl_array(1,k) = 0.d0
aos_lapl_array(2,k) = 0.d0
aos_lapl_array(3,k) = 0.d0
power_ao(1:3)= ao_power_ordered_transp_per_nucl(1:3,j,i)
dx2 = dx**power_ao(1)
@ -238,7 +238,12 @@ subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_la
else
dx3 = 0.d0
endif
dx4 = dble((2 * power_ao(1) + 1)) * dx**(power_ao(1))
if(power_ao(1) .ge. 1)then
dx4 = dble((2 * power_ao(1) + 1)) * dx**(power_ao(1))
else
dx4 = dble((power_ao(1) + 1)) * dx**(power_ao(1))
endif
dx5 = dx**(power_ao(1)+2)
if(power_ao(2) .ne. 0)then
@ -252,7 +257,13 @@ subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_la
else
dy3 = 0.d0
endif
dy4 = dble((2 * power_ao(2) + 1)) * dy**(power_ao(2))
if(power_ao(2) .ge. 1)then
dy4 = dble((2 * power_ao(2) + 1)) * dy**(power_ao(2))
else
dy4 = dble((power_ao(2) + 1)) * dy**(power_ao(2))
endif
dy5 = dy**(power_ao(2)+2)
@ -267,7 +278,13 @@ subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_la
else
dz3 = 0.d0
endif
dz4 = dble((2 * power_ao(3) + 1)) * dz**(power_ao(3))
if(power_ao(3) .ge. 1)then
dz4 = dble((2 * power_ao(3) + 1)) * dz**(power_ao(3))
else
dz4 = dble((power_ao(3) + 1)) * dz**(power_ao(3))
endif
dz5 = dz**(power_ao(3)+2)
@ -283,13 +300,13 @@ subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_la
enddo
aos_array(k) = accu_1 * dx2 * dy2 * dz2
aos_grad_array(k,1) = accu_1 * dx1 * dy2 * dz2- 2.d0 * dx2 * dx * dy2 * dz2 * accu_2
aos_grad_array(k,2) = accu_1 * dx2 * dy1 * dz2- 2.d0 * dx2 * dy2 * dy * dz2 * accu_2
aos_grad_array(k,3) = accu_1 * dx2 * dy2 * dz1- 2.d0 * dx2 * dy2 * dz2 * dz * accu_2
aos_grad_array(1,k) = accu_1 * dx1 * dy2 * dz2- 2.d0 * dx2 * dx * dy2 * dz2 * accu_2
aos_grad_array(2,k) = accu_1 * dx2 * dy1 * dz2- 2.d0 * dx2 * dy2 * dy * dz2 * accu_2
aos_grad_array(3,k) = accu_1 * dx2 * dy2 * dz1- 2.d0 * dx2 * dy2 * dz2 * dz * accu_2
aos_lapl_array(k,1) = accu_1 * dx3 * dy2 * dz2- 2.d0 * dx4 * dy2 * dz2* accu_2 +4.d0 * dx5 *dy2 * dz2* accu_3
aos_lapl_array(k,2) = accu_1 * dx2 * dy3 * dz2- 2.d0 * dx2 * dy4 * dz2* accu_2 +4.d0 * dx2 *dy5 * dz2* accu_3
aos_lapl_array(k,3) = accu_1 * dx2 * dy2 * dz3- 2.d0 * dx2 * dy2 * dz4* accu_2 +4.d0 * dx2 *dy2 * dz5* accu_3
aos_lapl_array(1,k) = accu_1 * dx3 * dy2 * dz2- 2.d0 * dx4 * dy2 * dz2* accu_2 +4.d0 * dx5 *dy2 * dz2* accu_3
aos_lapl_array(2,k) = accu_1 * dx2 * dy3 * dz2- 2.d0 * dx2 * dy4 * dz2* accu_2 +4.d0 * dx2 *dy5 * dz2* accu_3
aos_lapl_array(3,k) = accu_1 * dx2 * dy2 * dz3- 2.d0 * dx2 * dy2 * dz4* accu_2 +4.d0 * dx2 *dy2 * dz5* accu_3
enddo
enddo