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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
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@ -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

33
plugins/Hartree_Fock/diagonalize_fock.irp.f
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@ -61,9 +61,16 @@
lwork = -1
liwork = -1
call dsyevd( 'V', 'U', mo_tot_num, F, &
size(F,1), diagonal_Fock_matrix_mo, &
work, lwork, iwork, liwork, info)
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
@ -76,22 +83,22 @@
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)
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
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
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), &