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skip gradients when forces:fakezero=t

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edoapra 2022-10-28 21:24:34 -07:00
parent bcbb047642
commit 4e7b01ad83
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1 changed files with 11 additions and 0 deletions
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11
src/gradients/grad_force.F
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@ -175,6 +175,7 @@ c
logical lcdft ! Qin
integer ipop
logical out1
logical zerof
c
cc AJL/Begin/SPIN ECPs
integer ecp_channels
@ -451,6 +452,15 @@ C global density
g_dens(i) = ga_create_atom_blocked(geom, basis,
$ 'density matrix')
end do
c
c skip for fake forces
c
if (.not. rtdb_get(rtdb,'forces:fakezero',mt_log,1,zerof))
z zerof = .false.
if(zerof) then
call dfill(lforce, 0.0D0, dbl_mb(k_force), 1)
goto 1984
endif
c
if (scftype .eq. 'MCSCF') then
if (.not. ma_push_get(mt_dbl, nopen**4, 'pdm2',
@ -1187,6 +1197,7 @@ C symmetrize
$ ((dbl_mb(k_frc_smd+i-1+3*(j-1)),i=1,3),j=1,nat)
endif
endif
1984 continue
write(luout,2200) 'total ',
$ theory(1:inp_strlen(theory)), ' gradient',
$ ((dbl_mb(k_force+i-1+3*(j-1)),i=1,3),j=1,nat)