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Merge branch 'master' of github.com:scemama/quantum_package

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This commit is contained in:
Anthony Scemama 2016-10-05 09:09:16 +02:00
commit e521ea9beb
3 changed files with 12 additions and 13 deletions
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4
plugins/Selectors_full/selectors.irp.f
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@ -14,7 +14,7 @@ BEGIN_PROVIDER [ integer, N_det_selectors]
integer :: i integer :: i
double precision :: norm, norm_max double precision :: norm, norm_max
call write_time(output_determinants) call write_time(output_determinants)
N_det_selectors = N_det N_det_selectors = N_det_generators
if (threshold_generators < 1.d0) then if (threshold_generators < 1.d0) then
norm = 0.d0 norm = 0.d0
do i=1,N_det do i=1,N_det
@ -24,7 +24,7 @@ BEGIN_PROVIDER [ integer, N_det_selectors]
exit exit
endif endif
enddo enddo
N_det_selectors = max(N_det_selectors,1) N_det_selectors = max(N_det_selectors,N_det_generators)
endif endif
call write_int(output_determinants,N_det_selectors,'Number of selectors') call write_int(output_determinants,N_det_selectors,'Number of selectors')
END_PROVIDER END_PROVIDER

19
src/Integrals_Monoelec/ao_overlap.irp.f → src/AO_Basis/ao_overlap.irp.f
View File

@ -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
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@ -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