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
|
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)]
|
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
|
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:
|
the orbitales in the following classes:
|
||||||
- Core -> Core
|
- Core -> Core
|
||||||
- Active, doubly occupied -> Inactive
|
- Active, doubly occupied -> Inactive
|
||||||
|
@ -1,6 +1,2 @@
|
|||||||
bi_ort_ints
|
|
||||||
bi_ortho_mos
|
|
||||||
tc_keywords
|
|
||||||
non_hermit_dav
|
|
||||||
dav_general_mat
|
|
||||||
tc_scf
|
tc_scf
|
||||||
|
slater_tc
|
||||||
|
Loading…
Reference in New Issue
Block a user