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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-21 20:12:10 +02:00

Force MOs to be on axes. Nice for atoms
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This commit is contained in:
Anthony Scemama 2024-04-05 17:51:48 +02:00
parent 8e0a9be9ad
commit 88cffcb269
3 changed files with 26 additions and 4 deletions

View File

@ -138,6 +138,8 @@ END_PROVIDER
deallocate(S)
endif
FREE ao_overlap
END_PROVIDER
BEGIN_PROVIDER [double precision, ao_ortho_canonical_overlap, (ao_ortho_canonical_num,ao_ortho_canonical_num)]

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@ -47,7 +47,7 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
do j = 1, n_core_orb
jorb = list_core(j)
F(iorb,jorb) = 0.d0
F(jorb,iorb) = 0.d0
F(jorb,iorb) = 0.d0
enddo
enddo
endif

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@ -13,9 +13,9 @@ END_DOC
integer :: iteration_SCF,dim_DIIS,index_dim_DIIS
logical :: converged
integer :: i,j
integer :: i,j,m
logical, external :: qp_stop
double precision, allocatable :: mo_coef_save(:,:)
double precision, allocatable :: mo_coef_save(:,:), S(:,:)
PROVIDE ao_md5 mo_occ level_shift
@ -208,9 +208,29 @@ END_DOC
size(Fock_matrix_mo,2),mo_label,1,.true.)
call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-10)
call orthonormalize_mos
call save_mos
endif
! Identify degenerate MOs and force them on the axes
allocate(S(ao_num,ao_num))
i=1
do while (i<mo_num)
j=i
m=1
do while ( (j<mo_num).and.(fock_matrix_diag_mo(j+1)-fock_matrix_diag_mo(i) < 1.d-8) )
j += 1
m += 1
enddo
if (m>1) then
call dgemm('N','T',ao_num,ao_num,m,1.d0,mo_coef(1,i),size(mo_coef,1),mo_coef(1,i),size(mo_coef,1),0.d0,S,size(S,1))
call pivoted_cholesky( S, m, -1.d0, ao_num, mo_coef(1,i))
endif
i = j+1
enddo
call save_mos
call write_double(6, Energy_SCF, 'SCF energy')
call write_time(6)