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Code Issues Releases Wiki Activity

Repaired SCF

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This commit is contained in:
Anthony Scemama 2015-01-11 16:01:46 +01:00
parent 8e219949b5
commit d6e172ca4a
3 changed files with 3 additions and 4 deletions
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2
src/Hartree_Fock/SCF.irp.f
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@ -15,6 +15,7 @@ subroutine create_guess
call ezfio_has_mo_basis_mo_coef(exists) call ezfio_has_mo_basis_mo_coef(exists)
if (.not.exists) then if (.not.exists) then
mo_coef = ao_ortho_lowdin_coef mo_coef = ao_ortho_lowdin_coef
TOUCH mo_coef
mo_label = 'Guess' mo_label = 'Guess'
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),mo_label) call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),mo_label)
SOFT_TOUCH mo_coef mo_label SOFT_TOUCH mo_coef mo_label
@ -38,6 +39,7 @@ subroutine run
thresh_SCF = 1.d-10 thresh_SCF = 1.d-10
call damping_SCF call damping_SCF
mo_label = "Canonical" mo_label = "Canonical"
call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label)
TOUCH mo_label mo_coef TOUCH mo_label mo_coef
call save_mos call save_mos

2
src/MOs/mos.irp.f
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@ -221,7 +221,7 @@ subroutine mix_mo_jk(j,k)
END_DOC END_DOC
double precision :: array_tmp(ao_num,2),dsqrt_2 double precision :: array_tmp(ao_num,2),dsqrt_2
if(j==k)then if(j==k)then
print*,'Youwant to mix two orbitals that are the same !' print*,'You want to mix two orbitals that are the same !'
print*,'It does not make sense ... ' print*,'It does not make sense ... '
print*,'Stopping ...' print*,'Stopping ...'
stop stop

3
src/MOs/utils.irp.f
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@ -39,9 +39,6 @@ subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label)
mo_coef_new = mo_coef mo_coef_new = mo_coef
call lapack_diag(eigvalues,R,matrix,size(matrix,1),size(matrix,2)) call lapack_diag(eigvalues,R,matrix,size(matrix,1),size(matrix,2))
do i = 1, mo_tot_num
print*,R(i,4)
enddo
integer :: i integer :: i
write (output_mos,'(A)'), 'MOs are now **'//trim(label)//'**' write (output_mos,'(A)'), 'MOs are now **'//trim(label)//'**'
write (output_mos,'(A)'), '' write (output_mos,'(A)'), ''