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https://github.com/LCPQ/quantum_package
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Introduced DSYEVR
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@ -2,7 +2,7 @@
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type: Threshold
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type: Threshold
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doc: Threshold on the magnitude of the smallest eigenvalues of the overlap matrix in the AO basis
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doc: Threshold on the magnitude of the smallest eigenvalues of the overlap matrix in the AO basis
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interface: ezfio,provider,ocaml
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interface: ezfio,provider,ocaml
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default: 1.e-5
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default: 1.e-6
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[max_dim_diis]
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[max_dim_diis]
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type: integer
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type: integer
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@ -98,10 +98,11 @@ END_DOC
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double precision :: level_shift_save
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double precision :: level_shift_save
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level_shift_save = level_shift
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level_shift_save = level_shift
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do while (Delta_Energy_SCF > 0.d0)
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do while (Delta_Energy_SCF > 0.d0)
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level_shift = level_shift + 0.05d0
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level_shift = level_shift + 0.1d0
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MO_coef = eigenvectors_Fock_matrix_MO
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MO_coef = eigenvectors_Fock_matrix_MO
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TOUCH MO_coef level_shift
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TOUCH MO_coef level_shift
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Delta_Energy_SCF = HF_energy - energy_SCF_previous
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Delta_Energy_SCF = HF_energy - energy_SCF_previous
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energy_SCF = HF_energy
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if (level_shift-level_shift_save > 0.5d0) exit
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if (level_shift-level_shift_save > 0.5d0) exit
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enddo
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enddo
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level_shift = level_shift_save
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level_shift = level_shift_save
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@ -235,7 +236,7 @@ END_DOC
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stop 'bug in DIIS'
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stop 'bug in DIIS'
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endif
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endif
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if (rcond > 1.d-10) then
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if (rcond > 1.d-12) then
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! Compute extrapolated Fock matrix
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! Compute extrapolated Fock matrix
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@ -37,93 +37,100 @@
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F(jorb,iorb) = 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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enddo
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enddo
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endif
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endif
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! Insert level shift here
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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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do i = elec_beta_num+1, elec_alpha_num
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F(i,i) += 0.5d0*level_shift
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F(i,i) += 0.5d0*level_shift
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enddo
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enddo
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do i = elec_alpha_num+1, mo_tot_num
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do i = elec_alpha_num+1, mo_tot_num
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F(i,i) += level_shift
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F(i,i) += level_shift
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enddo
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enddo
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n = mo_tot_num
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n = mo_tot_num
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lwork = 1+6*n + 2*n*n
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lwork = 1+6*n + 2*n*n
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liwork = 3 + 5*n
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liwork = 3 + 5*n
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allocate(work(lwork))
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allocate(work(lwork))
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allocate(iwork(liwork) )
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allocate(iwork(liwork) )
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lwork = -1
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lwork = -1
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liwork = -1
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liwork = -1
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call dsyevd( 'V', 'U', mo_tot_num, F, &
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size(F,1), diagonal_Fock_matrix_mo, &
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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_tot_num, F, &
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size(F,1), diagonal_Fock_matrix_mo, &
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work, lwork, iwork, liwork, info)
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deallocate(iwork)
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if (info /= 0) then
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integer :: m, ISUPPZ(mo_tot_num)
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call dsyev( 'V', 'L', mo_tot_num, F, &
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call dsyevr('V', 'A', 'U', mo_tot_num, F, size(F,1), &
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size(F,1), diagonal_Fock_matrix_mo, &
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-100.d0, 100.d0, 1, mo_tot_num, 0.d0, &
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work, lwork, info)
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m, diagonal_Fock_matrix_mo, &
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eigenvectors_Fock_matrix_mo, &
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size(eigenvectors_Fock_matrix_mo,1), &
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isuppz, work, lwork, iwork, liwork, 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_tot_num,mo_tot_num, 1.d0, &
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mo_coef, size(mo_coef,1), F, size(F,1), &
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if (info /= 0) then
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0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1))
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print *, irp_here//' DSYEVD failed : ', info
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deallocate(work, F)
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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 dsyevr('V', 'A', 'U', mo_tot_num, F, size(F,1), &
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-100.d0, 100.d0, 1, mo_tot_num, 0.d0, &
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m, diagonal_Fock_matrix_mo, &
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eigenvectors_Fock_matrix_mo, &
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size(eigenvectors_Fock_matrix_mo,1), &
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isuppz, work, lwork, iwork, liwork, info)
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deallocate(iwork)
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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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F(1:mo_tot_num,1:mo_tot_num) = eigenvectors_Fock_matrix_mo(1:mo_tot_num,1:mo_tot_num)
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call dgemm('N','N',ao_num,mo_tot_num,mo_tot_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)
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [double precision, diagonal_Fock_matrix_mo_sum, (mo_tot_num)]
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BEGIN_PROVIDER [double precision, diagonal_Fock_matrix_mo_sum, (mo_tot_num)]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! diagonal element of the fock matrix calculated as the sum over all the interactions
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! diagonal element of the fock matrix calculated as the sum over all the interactions
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! with all the electrons in the RHF determinant
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! with all the electrons in the RHF determinant
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! diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij
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! diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij
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END_DOC
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END_DOC
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integer :: i,j
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integer :: i,j
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double precision :: accu
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double precision :: accu
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do j = 1,elec_alpha_num
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do j = 1,elec_alpha_num
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accu = 0.d0
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accu = 0.d0
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do i = 1, elec_alpha_num
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do i = 1, elec_alpha_num
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accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j)
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accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j)
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enddo
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enddo
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diagonal_Fock_matrix_mo_sum(j) = accu + mo_mono_elec_integral(j,j)
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diagonal_Fock_matrix_mo_sum(j) = accu + mo_mono_elec_integral(j,j)
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enddo
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enddo
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do j = elec_alpha_num+1,mo_tot_num
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do j = elec_alpha_num+1,mo_tot_num
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accu = 0.d0
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accu = 0.d0
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do i = 1, elec_alpha_num
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do i = 1, elec_alpha_num
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accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j)
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accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j)
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enddo
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enddo
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diagonal_Fock_matrix_mo_sum(j) = accu + mo_mono_elec_integral(j,j)
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diagonal_Fock_matrix_mo_sum(j) = accu + mo_mono_elec_integral(j,j)
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enddo
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enddo
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END_PROVIDER
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END_PROVIDER
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