mirror of
https://github.com/QuantumPackage/qp2.git
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49e9488f62
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison
91 lines
2.2 KiB
Fortran
91 lines
2.2 KiB
Fortran
BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num) ]
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implicit none
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BEGIN_DOC
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! Eigenvectors of the Fock matrix in the MO basis obtained with level shift.
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END_DOC
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integer :: i,j
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integer :: liwork, lwork, n, info
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integer, allocatable :: iwork(:)
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double precision, allocatable :: work(:), F(:,:), S(:,:)
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double precision, allocatable :: diag(:)
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allocate( F(mo_num,mo_num) )
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allocate (diag(mo_num) )
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do j=1,mo_num
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do i=1,mo_num
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F(i,j) = Fock_matrix_mo(i,j)
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enddo
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enddo
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if(frozen_orb_scf)then
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integer :: iorb,jorb
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do i = 1, n_core_orb
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iorb = list_core(i)
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do j = 1, n_act_orb
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jorb = list_act(j)
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F(iorb,jorb) = 0.d0
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F(jorb,iorb) = 0.d0
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enddo
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enddo
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endif
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! Insert level shift here
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do i = elec_beta_num+1, elec_alpha_num
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F(i,i) += 0.5d0*level_shift
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enddo
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do i = elec_alpha_num+1, mo_num
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F(i,i) += level_shift
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enddo
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n = mo_num
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lwork = 1+6*n + 2*n*n
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liwork = 3 + 5*n
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allocate(work(lwork))
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allocate(iwork(liwork) )
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lwork = -1
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liwork = -1
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call dsyevd( 'V', 'U', mo_num, F, &
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size(F,1), diag, work, lwork, iwork, liwork, info)
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if (info /= 0) then
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print *, irp_here//' DSYEVD failed : ', info
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stop 1
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endif
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lwork = int(work(1))
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liwork = iwork(1)
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deallocate(iwork)
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deallocate(work)
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allocate(work(lwork))
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allocate(iwork(liwork) )
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call dsyevd( 'V', 'U', mo_num, F, &
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size(F,1), diag, work, lwork, iwork, liwork, info)
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deallocate(iwork)
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if (info /= 0) then
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call dsyev( 'V', 'L', mo_num, F, &
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size(F,1), diag, work, lwork, info)
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if (info /= 0) then
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print *, irp_here//' DSYEV failed : ', info
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stop 1
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endif
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endif
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call dgemm('N','N',ao_num,mo_num,mo_num, 1.d0, &
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mo_coef, size(mo_coef,1), F, size(F,1), &
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0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1))
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deallocate(work, F, diag)
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END_PROVIDER
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