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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:
eginer 2024-04-24 14:48:23 +02:00
parent a4db5a87e0
commit f35bc23036
18 changed files with 24 additions and 6 deletions

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@ -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)]

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@ -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

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@ -1,6 +1,2 @@
bi_ort_ints
bi_ortho_mos
tc_keywords
non_hermit_dav
dav_general_mat
tc_scf tc_scf
slater_tc