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Introduced DSYEVR

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This commit is contained in:
Anthony Scemama 2017-06-07 23:05:00 +02:00
parent 5f9e60668c
commit c23ca86017
3 changed files with 99 additions and 91 deletions
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2
plugins/Hartree_Fock/EZFIO.cfg
View File

@ -2,7 +2,7 @@
type: Threshold
doc: Threshold on the magnitude of the smallest eigenvalues of the overlap matrix in the AO basis
interface: ezfio,provider,ocaml
default: 1.e-5
default: 1.e-6
[max_dim_diis]
type: integer

5
plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f
View File

@ -98,10 +98,11 @@ END_DOC
double precision :: level_shift_save
level_shift_save = level_shift
do while (Delta_Energy_SCF > 0.d0)
level_shift = level_shift + 0.05d0
level_shift = level_shift + 0.1d0
MO_coef = eigenvectors_Fock_matrix_MO
TOUCH MO_coef level_shift
Delta_Energy_SCF = HF_energy - energy_SCF_previous
energy_SCF = HF_energy
if (level_shift-level_shift_save > 0.5d0) exit
enddo
level_shift = level_shift_save
@ -235,7 +236,7 @@ END_DOC
stop 'bug in DIIS'
endif
if (rcond > 1.d-10) then
if (rcond > 1.d-12) then
! Compute extrapolated Fock matrix

183
plugins/Hartree_Fock/diagonalize_fock.irp.f
View File

@ -37,93 +37,100 @@
F(jorb,iorb) = 0.d0
enddo
enddo
endif
! Insert level shift here
do i = elec_beta_num+1, elec_alpha_num
F(i,i) += 0.5d0*level_shift
enddo
do i = elec_alpha_num+1, mo_tot_num
F(i,i) += level_shift
enddo
n = mo_tot_num
lwork = 1+6*n + 2*n*n
liwork = 3 + 5*n
allocate(work(lwork))
allocate(iwork(liwork) )
lwork = -1
liwork = -1
call dsyevd( 'V', 'U', mo_tot_num, F, &
size(F,1), diagonal_Fock_matrix_mo, &
work, lwork, iwork, liwork, info)
if (info /= 0) then
print *, irp_here//' DSYEVD failed : ', info
stop 1
endif
lwork = int(work(1))
liwork = iwork(1)
deallocate(iwork)
deallocate(work)
allocate(work(lwork))
allocate(iwork(liwork) )
call dsyevd( 'V', 'U', mo_tot_num, F, &
size(F,1), diagonal_Fock_matrix_mo, &
work, lwork, iwork, liwork, info)
deallocate(iwork)
if (info /= 0) then
call dsyev( 'V', 'L', mo_tot_num, F, &
size(F,1), diagonal_Fock_matrix_mo, &
work, lwork, info)
if (info /= 0) then
print *, irp_here//' DSYEV failed : ', info
stop 1
endif
endif
call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num, 1.d0, &
mo_coef, size(mo_coef,1), F, size(F,1), &
0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1))
deallocate(work, F)
END_PROVIDER
endif
! Insert level shift here
do i = elec_beta_num+1, elec_alpha_num
F(i,i) += 0.5d0*level_shift
enddo
do i = elec_alpha_num+1, mo_tot_num
F(i,i) += level_shift
enddo
n = mo_tot_num
lwork = 1+6*n + 2*n*n
liwork = 3 + 5*n
allocate(work(lwork))
allocate(iwork(liwork) )
lwork = -1
liwork = -1
integer :: m, ISUPPZ(mo_tot_num)
call dsyevr('V', 'A', 'U', mo_tot_num, F, size(F,1), &
-100.d0, 100.d0, 1, mo_tot_num, 0.d0, &
m, diagonal_Fock_matrix_mo, &
eigenvectors_Fock_matrix_mo, &
size(eigenvectors_Fock_matrix_mo,1), &
isuppz, work, lwork, iwork, liwork, info)
if (info /= 0) then
print *, irp_here//' DSYEVD failed : ', info
stop 1
endif
lwork = int(work(1))
liwork = iwork(1)
deallocate(iwork)
deallocate(work)
allocate(work(lwork))
allocate(iwork(liwork) )
call dsyevr('V', 'A', 'U', mo_tot_num, F, size(F,1), &
-100.d0, 100.d0, 1, mo_tot_num, 0.d0, &
m, diagonal_Fock_matrix_mo, &
eigenvectors_Fock_matrix_mo, &
size(eigenvectors_Fock_matrix_mo,1), &
isuppz, work, lwork, iwork, liwork, info)
deallocate(iwork)
if (info /= 0) then
print *, irp_here//' DSYEV failed : ', info
stop 1
endif
F(1:mo_tot_num,1:mo_tot_num) = eigenvectors_Fock_matrix_mo(1:mo_tot_num,1:mo_tot_num)
call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num, 1.d0, &
mo_coef, size(mo_coef,1), F, size(F,1), &
0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1))
deallocate(work, F)
BEGIN_PROVIDER [double precision, diagonal_Fock_matrix_mo_sum, (mo_tot_num)]
implicit none
BEGIN_DOC
! diagonal element of the fock matrix calculated as the sum over all the interactions
! with all the electrons in the RHF determinant
! diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij
END_DOC
integer :: i,j
double precision :: accu
do j = 1,elec_alpha_num
accu = 0.d0
do i = 1, elec_alpha_num
accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j)
enddo
diagonal_Fock_matrix_mo_sum(j) = accu + mo_mono_elec_integral(j,j)
enddo
do j = elec_alpha_num+1,mo_tot_num
accu = 0.d0
do i = 1, elec_alpha_num
accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j)
enddo
diagonal_Fock_matrix_mo_sum(j) = accu + mo_mono_elec_integral(j,j)
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, diagonal_Fock_matrix_mo_sum, (mo_tot_num)]
implicit none
BEGIN_DOC
! diagonal element of the fock matrix calculated as the sum over all the interactions
! with all the electrons in the RHF determinant
! diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij
END_DOC
integer :: i,j
double precision :: accu
do j = 1,elec_alpha_num
accu = 0.d0
do i = 1, elec_alpha_num
accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j)
enddo
diagonal_Fock_matrix_mo_sum(j) = accu + mo_mono_elec_integral(j,j)
enddo
do j = elec_alpha_num+1,mo_tot_num
accu = 0.d0
do i = 1, elec_alpha_num
accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j)
enddo
diagonal_Fock_matrix_mo_sum(j) = accu + mo_mono_elec_integral(j,j)
enddo
END_PROVIDER