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added missing files

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This commit is contained in:
Yann Garniron 2016-04-01 23:31:48 +02:00
parent 340b89b754
commit cdb87937c8
2 changed files with 52 additions and 0 deletions
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26
plugins/mrcepa0/mrsc2.irp.f Normal file
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program mrcepa0
implicit none
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrsc2 sub
mrmode = 2
if (.not.read_wf) then
print *, 'read_wf has to be true.'
stop 1
endif
call print_cas_coefs
call run_mrcepa0
end
subroutine print_cas_coefs
implicit none
integer :: i,j
print *, 'CAS'
print *, '==='
do i=1,N_det_cas
print *, psi_cas_coef(i,:)
call debug_det(psi_cas(1,1,i),N_int)
enddo
call write_double(6,ci_energy(1),"Initial CI energy")
end

26
plugins/mrcepa0/mrsc2sub.irp.f Normal file
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program mrcepa0
implicit none
!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrsc2 sub
mrmode = 3
if (.not.read_wf) then
print *, 'read_wf has to be true.'
stop 1
endif
call print_cas_coefs
call run_mrcepa0
end
subroutine print_cas_coefs
implicit none
integer :: i,j
print *, 'CAS'
print *, '==='
do i=1,N_det_cas
print *, psi_cas_coef(i,:)
call debug_det(psi_cas(1,1,i),N_int)
enddo
call write_double(6,ci_energy(1),"Initial CI energy")
end