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Put ao_overlap back into ao_basis

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This commit is contained in:
Anthony Scemama 2016-10-02 23:03:52 +02:00
parent ac7ae61016
commit 7ef1cf6e67
2 changed files with 10 additions and 11 deletions
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19
src/Integrals_Monoelec/ao_overlap.irp.f → src/AO_Basis/ao_overlap.irp.f
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@ -14,11 +14,10 @@
double precision :: alpha, beta, c double precision :: alpha, beta, c
double precision :: A_center(3), B_center(3) double precision :: A_center(3), B_center(3)
integer :: power_A(3), power_B(3) integer :: power_A(3), power_B(3)
if (read_ao_one_integrals) then ! if (read_ao_one_integrals) then
call ezfio_get_ao_basis_integral_overlap(ao_overlap(1:ao_num, 1:ao_num)) ! 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'
print *, 'AO overlap integrals read from disk' ! else
else
dim1=100 dim1=100
!$OMP PARALLEL DO SCHEDULE(GUIDED) & !$OMP PARALLEL DO SCHEDULE(GUIDED) &
!$OMP DEFAULT(NONE) & !$OMP DEFAULT(NONE) &
@ -64,11 +63,11 @@
enddo enddo
enddo enddo
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
endif ! endif
if (write_ao_one_integrals) then ! if (write_ao_one_integrals) then
call ezfio_set_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 written to disk' ! print *, 'AO overlap integrals written to disk'
endif ! endif
END_PROVIDER END_PROVIDER

2
src/Davidson/diagonalization_hs2.irp.f
View File

@ -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 if (s2_eig) then
logical :: state_ok(N_st_diag*davidson_sze_max) logical :: state_ok(N_st_diag*davidson_sze_max)
do k=1,shift2 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 enddo
do k=1,shift2 do k=1,shift2
if (.not. state_ok(k)) then if (.not. state_ok(k)) then