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moved from touch to soft_touch state_following_casscf in casscf.irp.f

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This commit is contained in:
Emmanuel Giner 2021-07-04 17:11:43 +02:00
parent 501cc317d6
commit 041a8fce54
2 changed files with 5 additions and 4 deletions
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6
devel/casscf/casscf.irp.f
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@ -4,8 +4,8 @@ program casscf
! TODO : Put the documentation of the program here
END_DOC
call reorder_orbitals_for_casscf
no_vvvv_integrals = .True.
touch no_vvvv_integrals
! no_vvvv_integrals = .True.
! touch no_vvvv_integrals
pt2_max = 0.005
SOFT_TOUCH pt2_max
n_det_max_full = 500
@ -63,7 +63,7 @@ subroutine run
SOFT_TOUCH mo_coef N_det pt2_max psi_det psi_coef
if(iteration .gt. 3)then
state_following_casscf = state_following_casscf_save
touch state_following_casscf
soft_touch state_following_casscf
endif
endif

3
devel/casscf/dav_sx_mat.irp.f
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@ -32,7 +32,8 @@ subroutine davidson_diag_sx_mat(N_st, u_in, energies)
print*,'Number of possibly interesting states = ',N_st
print*,'Corresponding diagonal elements of the SX matrix '
u_in = 0.d0
do i = 1, N_st
do i = 1, min(N_st, N_st_diag_in)
! do i = 1, N_st
j = list_guess(i)
print*,'i,j',i,j
print*,'SX(i,i) = ',H_jj(j)