mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 11:33:29 +01:00
Begining to make some cleaning in TC
This commit is contained in:
parent
a4db5a87e0
commit
f35bc23036
@ -176,6 +176,28 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e, (mo_num, mo_num, mo_num,
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_transp, (mo_num, mo_num, mo_num, mo_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
!
|
||||
! mo_bi_ortho_tc_two_e_transp(i,j,k,l) = <k l| V(r_12) |i j> = transpose of mo_bi_ortho_tc_two_e
|
||||
!
|
||||
! the potential V(r_12) contains ALL TWO-E CONTRIBUTION OF THE TC-HAMILTONIAN
|
||||
!
|
||||
END_DOC
|
||||
|
||||
integer :: i,j,k,l
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
do l = 1, mo_num
|
||||
mo_bi_ortho_tc_two_e_transp(i,j,k,l) = mo_bi_ortho_tc_two_e_transp(k,l,i,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj, (mo_num,mo_num)]
|
||||
|
@ -3,7 +3,7 @@ To localize the MOs:
|
||||
```
|
||||
qp run localization
|
||||
```
|
||||
By default, the different otbital classes are automatically set by splitting
|
||||
By default, the different orbital classes are automatically set by splitting
|
||||
the orbitales in the following classes:
|
||||
- Core -> Core
|
||||
- Active, doubly occupied -> Inactive
|
||||
|
@ -1,6 +1,2 @@
|
||||
bi_ort_ints
|
||||
bi_ortho_mos
|
||||
tc_keywords
|
||||
non_hermit_dav
|
||||
dav_general_mat
|
||||
tc_scf
|
||||
slater_tc
|
||||
|
Loading…
Reference in New Issue
Block a user