PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 04:43:45 +01:00
Code Releases Activity

fixed bug in -s-Gauss List_b3 for molec

Browse Source
This commit is contained in:
Abdallah Ammar 2023-05-10 22:36:21 +02:00
parent 79182e3023
commit 367e1a2d5a
4 changed files with 7 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
src/ao_many_one_e_ints/listj1b.irp.f
View File

@ -336,7 +336,8 @@ END_PROVIDER
r2 = dx*dx + dy*dy + dz*dz r2 = dx*dx + dy*dy + dz*dz
ii = ii + 1 ii = ii + 1
List_all_comb_b3_coef( ii) = dexp(-tmp1*tmp2*tmp4*r2) ! x 2 to avoid doing integrals twice
List_all_comb_b3_coef( ii) = 2.d0 * dexp(-tmp1*tmp2*tmp4*r2)
List_all_comb_b3_expo( ii) = tmp3 List_all_comb_b3_expo( ii) = tmp3
List_all_comb_b3_cent(1,ii) = tmp4 * (tmp1 * xi + tmp2 * xj) List_all_comb_b3_cent(1,ii) = tmp4 * (tmp1 * xi + tmp2 * xj)
List_all_comb_b3_cent(2,ii) = tmp4 * (tmp1 * yi + tmp2 * yj) List_all_comb_b3_cent(2,ii) = tmp4 * (tmp1 * yi + tmp2 * yj)

2
src/non_h_ints_mu/debug_fit.irp.f
View File

@ -266,6 +266,8 @@ subroutine test_list_b3()
acc_ij = dabs(i_exc - i_num) acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then if(acc_ij .gt. eps_ij) then
print *, ' problem in list_b3 on', ipoint print *, ' problem in list_b3 on', ipoint
print *, ' r = ', r
print *, ' r2 = ', r(1)*r(1) + r(2)*r(2) + r(3)*r(3)
print *, ' analyt = ', i_exc print *, ' analyt = ', i_exc
print *, ' numeri = ', i_num print *, ' numeri = ', i_num
print *, ' diff = ', acc_ij print *, ' diff = ', acc_ij

2
src/non_h_ints_mu/grad_squared.irp.f
View File

@ -405,6 +405,8 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
if(((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) .and. use_ipp) then if(((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) .and. use_ipp) then
print*, " going through Manu's IPP"
! an additional term is added here directly instead of ! an additional term is added here directly instead of
! being added in int2_grad1_u12_square_ao for performance ! being added in int2_grad1_u12_square_ao for performance
! note that the factor ! note that the factor

2
src/tc_keywords/EZFIO.cfg
View File

@ -222,7 +222,7 @@ default: True
[use_ipp] [use_ipp]
type: logical type: logical
doc: If |true|, use Manu IPP for j1b_type=3,4 doc: If |true|, use Manu IPP
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: True default: True