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added check_sym

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eginer 2019-04-26 17:32:52 +02:00
parent 0b3c2804a2
commit 4fd5c4b75b
2 changed files with 10 additions and 1 deletions
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6
src/cis/cis.irp.f
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@ -57,7 +57,11 @@ subroutine run
implicit none implicit none
integer :: i integer :: i
call H_apply_cis if(pseudo_sym)then
call H_apply_cis_sym
else
call H_apply_cis
endif
print *, 'N_det = ', N_det print *, 'N_det = ', N_det
print*,'******************************' print*,'******************************'
print *, 'Energies of the states:' print *, 'Energies of the states:'

5
src/cis/h_apply.irp.f
View File

@ -5,5 +5,10 @@ BEGIN_SHELL [ /usr/bin/env python2 ]
from generate_h_apply import H_apply from generate_h_apply import H_apply
H = H_apply("cis",do_double_exc=False) H = H_apply("cis",do_double_exc=False)
print H print H
H = H_apply("cis_sym",do_double_exc=False)
H.filter_only_connected_to_hf()
print H
END_SHELL END_SHELL