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Change sign of Fukui indices #1057

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Jun 20, 2024
Merged

Change sign of Fukui indices #1057

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fda5f55
Changed sign in Fukui indicies and updated printout a bit
Jun 20, 2024
7c40625
Merge branch 'grimme-lab:main' into Fukui
haneug Jun 20, 2024
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49 changes: 38 additions & 11 deletions src/vertical.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -47,8 +47,9 @@ subroutine vfukui(env, mol, chk, calc, fukui)
type(TMolecule), intent(inout) :: mol
!! molecular information
type(TRestart), intent(inout) :: chk
type(TRestart) :: wf_p, wf_m
type(TRestart) :: wf_an, wf_cat

! fukui functions f(+), f(-), f(0)
real(wp), intent(out) :: fukui(3,mol%n)

type(scc_results) :: res
Expand All @@ -60,19 +61,45 @@ subroutine vfukui(env, mol, chk, calc, fukui)

write(env%unit,'(a)')
write(env%unit,'("Fukui index Calculation")')
wf_p%wfn = chk%wfn
wf_m%wfn = chk%wfn
mol%chrg = mol%chrg - 1
if (mod(wf_p%wfn%nel,2).ne.0) wf_p%wfn%nopen = 1
call calc%singlepoint(env, mol, wf_p, 1, exist, etot2, g, sigma, egap, res)
fukui(1,:) = wf_p%wfn%q-chk%wfn%q

! copy wavefunction
wf_an%wfn = chk%wfn
wf_cat%wfn = chk%wfn

! reduce the charge -> anion
mol%chrg = mol%chrg - 1
if (mod(wf_an%wfn%nel,2).ne.0) wf_an%wfn%nopen = 1

! Perform single point calculation for anion
write(env%unit,'(a)')
write(env%unit,'("Run single point for reduced species")')
call calc%singlepoint(env, mol, wf_an, 1, exist, etot2, g, sigma, egap, res)

! increase the charge -> cation
mol%chrg = mol%chrg + 2
if (mod(wf_m%wfn%nel,2).ne.0) wf_m%wfn%nopen = 1
call calc%singlepoint(env, mol, wf_m, 1, exist, etot2, g, sigma, egap, res)
fukui(2,:) = chk%wfn%q-wf_m%wfn%q
fukui(3,:) = 0.5d0*(wf_p%wfn%q-wf_m%wfn%q)
if (mod(wf_cat%wfn%nel,2).ne.0) wf_cat%wfn%nopen = 1
! Perform single point calculation for cation
write(env%unit,'(a)')
write(env%unit,'("Run single point for oxidized species")')
call calc%singlepoint(env, mol, wf_cat, 1, exist, etot2, g, sigma, egap, res)

! Calculate the fukui functions where N is the number of electrons
! see J. Am. Chem. Soc. 1986, 108, 19, 5708–5711 for equations
! keep in mind that their q are populations (p),
! which are related to our q by q = Z-p

! f(+) = q_N - q_(N+1) / neutral - anion
fukui(1,:) = chk%wfn%q - wf_an%wfn%q

! f(-) = q_(N-1) - q_N / cation - neutral
fukui(2,:) = wf_cat%wfn%q-chk%wfn%q

! f(0) = 0.5 * [q_(N-1) - q_(N+1)] / cation - anion
fukui(3,:) = 0.5d0*(wf_cat%wfn%q-wf_an%wfn%q)

! Print out fukui functions
write(env%unit,'(a)')
write(env%unit,'("Fukui functions:")')
write(env%unit, '(1x," # f(+) f(-) f(0)")')
do i=1,mol%n
write(env%unit,'(i6,a4,2f9.3,2f9.3,2f9.3)') i, mol%sym(i), fukui(1,i), fukui(2,i), fukui(3,i)
Expand Down
16 changes: 8 additions & 8 deletions test/unit/test_vertical.f90
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Expand Up @@ -59,10 +59,10 @@ subroutine test_gfn1_fukui(error)
& -5.79274623699377_wp, 0.35153057534898_wp, -1.18447939588312_wp], &
& shape(xyz))
real(wp), parameter :: fukui_ref(3, nat) = reshape([ &
& -0.471_wp, -0.150_wp, -0.310_wp, &
& -0.176_wp, -0.283_wp, -0.230_wp, &
& -0.176_wp, -0.283_wp, -0.230_wp, &
& -0.176_wp, -0.283_wp, -0.230_wp], &
& 0.471_wp, 0.150_wp, 0.310_wp, &
& 0.176_wp, 0.283_wp, 0.230_wp, &
& 0.176_wp, 0.283_wp, 0.230_wp, &
& 0.176_wp, 0.283_wp, 0.230_wp], &
& shape(fukui_ref))
!real(wp), parameter :: step = 1.0e-6_wp

Expand Down Expand Up @@ -110,10 +110,10 @@ subroutine test_gfn2_fukui(error)
& -5.79274623699377_wp, 0.35153057534898_wp, -1.18447939588312_wp], &
& shape(xyz))
real(wp), parameter :: fukui_ref(3, nat) = reshape([ &
& -0.300_wp, 0.005_wp, -0.148_wp, &
& -0.233_wp, -0.335_wp, -0.284_wp, &
& -0.233_wp, -0.335_wp, -0.284_wp, &
& -0.233_wp, -0.335_wp, -0.284_wp], &
& 0.300_wp, -0.005_wp, 0.148_wp, &
& 0.233_wp, 0.335_wp, 0.284_wp, &
& 0.233_wp, 0.335_wp, 0.284_wp, &
& 0.233_wp, 0.335_wp, 0.284_wp], &
& shape(fukui_ref))

type(TMolecule) :: mol
Expand Down
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