mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-07 21:10:23 +02:00
Introduced DSYEVR
This commit is contained in:
parent
5f9e60668c
commit
c23ca86017
@ -2,7 +2,7 @@
|
|||||||
type: Threshold
|
type: Threshold
|
||||||
doc: Threshold on the magnitude of the smallest eigenvalues of the overlap matrix in the AO basis
|
doc: Threshold on the magnitude of the smallest eigenvalues of the overlap matrix in the AO basis
|
||||||
interface: ezfio,provider,ocaml
|
interface: ezfio,provider,ocaml
|
||||||
default: 1.e-5
|
default: 1.e-6
|
||||||
|
|
||||||
[max_dim_diis]
|
[max_dim_diis]
|
||||||
type: integer
|
type: integer
|
||||||
|
@ -98,10 +98,11 @@ END_DOC
|
|||||||
double precision :: level_shift_save
|
double precision :: level_shift_save
|
||||||
level_shift_save = level_shift
|
level_shift_save = level_shift
|
||||||
do while (Delta_Energy_SCF > 0.d0)
|
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
|
MO_coef = eigenvectors_Fock_matrix_MO
|
||||||
TOUCH MO_coef level_shift
|
TOUCH MO_coef level_shift
|
||||||
Delta_Energy_SCF = HF_energy - energy_SCF_previous
|
Delta_Energy_SCF = HF_energy - energy_SCF_previous
|
||||||
|
energy_SCF = HF_energy
|
||||||
if (level_shift-level_shift_save > 0.5d0) exit
|
if (level_shift-level_shift_save > 0.5d0) exit
|
||||||
enddo
|
enddo
|
||||||
level_shift = level_shift_save
|
level_shift = level_shift_save
|
||||||
@ -235,7 +236,7 @@ END_DOC
|
|||||||
stop 'bug in DIIS'
|
stop 'bug in DIIS'
|
||||||
endif
|
endif
|
||||||
|
|
||||||
if (rcond > 1.d-10) then
|
if (rcond > 1.d-12) then
|
||||||
|
|
||||||
! Compute extrapolated Fock matrix
|
! Compute extrapolated Fock matrix
|
||||||
|
|
||||||
|
@ -61,9 +61,16 @@
|
|||||||
lwork = -1
|
lwork = -1
|
||||||
liwork = -1
|
liwork = -1
|
||||||
|
|
||||||
call dsyevd( 'V', 'U', mo_tot_num, F, &
|
|
||||||
size(F,1), diagonal_Fock_matrix_mo, &
|
integer :: m, ISUPPZ(mo_tot_num)
|
||||||
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)
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
if (info /= 0) then
|
if (info /= 0) then
|
||||||
print *, irp_here//' DSYEVD failed : ', info
|
print *, irp_here//' DSYEVD failed : ', info
|
||||||
@ -76,22 +83,22 @@
|
|||||||
|
|
||||||
allocate(work(lwork))
|
allocate(work(lwork))
|
||||||
allocate(iwork(liwork) )
|
allocate(iwork(liwork) )
|
||||||
call dsyevd( 'V', 'U', mo_tot_num, F, &
|
|
||||||
size(F,1), diagonal_Fock_matrix_mo, &
|
call dsyevr('V', 'A', 'U', mo_tot_num, F, size(F,1), &
|
||||||
work, lwork, iwork, liwork, info)
|
-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)
|
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
|
if (info /= 0) then
|
||||||
print *, irp_here//' DSYEV failed : ', info
|
print *, irp_here//' DSYEV failed : ', info
|
||||||
stop 1
|
stop 1
|
||||||
endif
|
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, &
|
call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num, 1.d0, &
|
||||||
mo_coef, size(mo_coef,1), F, size(F,1), &
|
mo_coef, size(mo_coef,1), F, size(F,1), &
|
||||||
|
Loading…
Reference in New Issue
Block a user