mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
Put ao_overlap back into ao_basis
This commit is contained in:
parent
ac7ae61016
commit
7ef1cf6e67
@ -14,11 +14,10 @@
|
||||
double precision :: alpha, beta, c
|
||||
double precision :: A_center(3), B_center(3)
|
||||
integer :: power_A(3), power_B(3)
|
||||
if (read_ao_one_integrals) then
|
||||
call ezfio_get_ao_basis_integral_overlap(ao_overlap(1:ao_num, 1:ao_num))
|
||||
call ezfio_set_ao_basis_integral_overlap(ao_overlap(1:ao_num, 1:ao_num))
|
||||
print *, 'AO overlap integrals read from disk'
|
||||
else
|
||||
! if (read_ao_one_integrals) then
|
||||
! call ezfio_get_ao_basis_integral_overlap(ao_overlap(1:ao_num, 1:ao_num))
|
||||
! print *, 'AO overlap integrals read from disk'
|
||||
! else
|
||||
dim1=100
|
||||
!$OMP PARALLEL DO SCHEDULE(GUIDED) &
|
||||
!$OMP DEFAULT(NONE) &
|
||||
@ -64,11 +63,11 @@
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
endif
|
||||
if (write_ao_one_integrals) then
|
||||
call ezfio_set_ao_basis_integral_overlap(ao_overlap(1:ao_num, 1:ao_num))
|
||||
print *, 'AO overlap integrals written to disk'
|
||||
endif
|
||||
! endif
|
||||
! if (write_ao_one_integrals) then
|
||||
! call ezfio_set_ao_basis_integral_overlap(ao_overlap(1:ao_num, 1:ao_num))
|
||||
! print *, 'AO overlap integrals written to disk'
|
||||
! endif
|
||||
|
||||
END_PROVIDER
|
||||
|
@ -269,7 +269,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
|
||||
if (s2_eig) then
|
||||
logical :: state_ok(N_st_diag*davidson_sze_max)
|
||||
do k=1,shift2
|
||||
state_ok(k) = (dabs(s2(k)-expected_s2) < 0.3d0)
|
||||
state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0)
|
||||
enddo
|
||||
do k=1,shift2
|
||||
if (.not. state_ok(k)) then
|
||||
|
Loading…
Reference in New Issue
Block a user