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Set core states for 4f in core LaPP (#2487)
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@juerghutter
juerghutter committed Jan 4, 2023
1 parent bc46400 commit e11c7d5
Showing 1 changed file with 162 additions and 11 deletions.
173 changes: 162 additions & 11 deletions src/qs_kind_types.F
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Original file line number Diff line number Diff line change
Expand Up @@ -3315,17 +3315,6 @@ SUBROUTINE set_pseudo_state(econf, z, ncalc, ncore, nelem)
ncore(1, 3) = 6
ncore(2, 1) = 10
ncore(2, 2) = 10
CASE (47)
ncore(0, 1) = 2
ncore(0, 2) = 2
ncore(0, 3) = 2
ncore(0, 4) = 2
ncore(1, 1) = 6
ncore(1, 2) = 6
ncore(1, 3) = 6
ncore(2, 1) = 10
ncore(2, 2) = 10
ncore(3, 1) = 1
CASE (54)
ncore(0, 1) = 2
ncore(0, 2) = 2
Expand Down Expand Up @@ -3379,6 +3368,168 @@ SUBROUTINE set_pseudo_state(econf, z, ncalc, ncore, nelem)
CASE DEFAULT
ncore(0, 1) = -1
END SELECT
! special cases of double assignments
IF (z == 65 .AND. econfx(3) == 0) THEN
! 4f in core for Tb
ncore = 0
ncore(0, 1) = -1
END IF
! if there is still no core, check for special cases
IF (ncore(0, 1) <= 0) THEN
IF (z >= 58 .AND. z <= 71) THEN
! 4f-in-core PPs Lathanides
nc = z - SUM(econf)
! setup ncore
ncore = 0
SELECT CASE (nc)
CASE (47)
ncore(0, 1) = 2
ncore(0, 2) = 2
ncore(0, 3) = 2
ncore(0, 4) = 2
ncore(1, 1) = 6
ncore(1, 2) = 6
ncore(1, 3) = 6
ncore(2, 1) = 10
ncore(2, 2) = 10
ncore(3, 1) = 1
CASE (48)
ncore(0, 1) = 2
ncore(0, 2) = 2
ncore(0, 3) = 2
ncore(0, 4) = 2
ncore(1, 1) = 6
ncore(1, 2) = 6
ncore(1, 3) = 6
ncore(2, 1) = 10
ncore(2, 2) = 10
ncore(3, 1) = 2
CASE (49)
ncore(0, 1) = 2
ncore(0, 2) = 2
ncore(0, 3) = 2
ncore(0, 4) = 2
ncore(1, 1) = 6
ncore(1, 2) = 6
ncore(1, 3) = 6
ncore(2, 1) = 10
ncore(2, 2) = 10
ncore(3, 1) = 3
CASE (50)
ncore(0, 1) = 2
ncore(0, 2) = 2
ncore(0, 3) = 2
ncore(0, 4) = 2
ncore(1, 1) = 6
ncore(1, 2) = 6
ncore(1, 3) = 6
ncore(2, 1) = 10
ncore(2, 2) = 10
ncore(3, 1) = 4
CASE (51)
ncore(0, 1) = 2
ncore(0, 2) = 2
ncore(0, 3) = 2
ncore(0, 4) = 2
ncore(1, 1) = 6
ncore(1, 2) = 6
ncore(1, 3) = 6
ncore(2, 1) = 10
ncore(2, 2) = 10
ncore(3, 1) = 5
CASE (52)
ncore(0, 1) = 2
ncore(0, 2) = 2
ncore(0, 3) = 2
ncore(0, 4) = 2
ncore(1, 1) = 6
ncore(1, 2) = 6
ncore(1, 3) = 6
ncore(2, 1) = 10
ncore(2, 2) = 10
ncore(3, 1) = 6
CASE (53)
ncore(0, 1) = 2
ncore(0, 2) = 2
ncore(0, 3) = 2
ncore(0, 4) = 2
ncore(1, 1) = 6
ncore(1, 2) = 6
ncore(1, 3) = 6
ncore(2, 1) = 10
ncore(2, 2) = 10
ncore(3, 1) = 7
CASE (54)
ncore(0, 1) = 2
ncore(0, 2) = 2
ncore(0, 3) = 2
ncore(0, 4) = 2
ncore(1, 1) = 6
ncore(1, 2) = 6
ncore(1, 3) = 6
ncore(2, 1) = 10
ncore(2, 2) = 10
ncore(3, 1) = 8
CASE (55)
ncore(0, 1) = 2
ncore(0, 2) = 2
ncore(0, 3) = 2
ncore(0, 4) = 2
ncore(1, 1) = 6
ncore(1, 2) = 6
ncore(1, 3) = 6
ncore(2, 1) = 10
ncore(2, 2) = 10
ncore(3, 1) = 9
CASE (56)
ncore(0, 1) = 2
ncore(0, 2) = 2
ncore(0, 3) = 2
ncore(0, 4) = 2
ncore(1, 1) = 6
ncore(1, 2) = 6
ncore(1, 3) = 6
ncore(2, 1) = 10
ncore(2, 2) = 10
ncore(3, 1) = 10
CASE (57)
ncore(0, 1) = 2
ncore(0, 2) = 2
ncore(0, 3) = 2
ncore(0, 4) = 2
ncore(1, 1) = 6
ncore(1, 2) = 6
ncore(1, 3) = 6
ncore(2, 1) = 10
ncore(2, 2) = 10
ncore(3, 1) = 11
CASE (58)
ncore(0, 1) = 2
ncore(0, 2) = 2
ncore(0, 3) = 2
ncore(0, 4) = 2
ncore(1, 1) = 6
ncore(1, 2) = 6
ncore(1, 3) = 6
ncore(2, 1) = 10
ncore(2, 2) = 10
ncore(3, 1) = 12
CASE (59)
ncore(0, 1) = 2
ncore(0, 2) = 2
ncore(0, 3) = 2
ncore(0, 4) = 2
ncore(1, 1) = 6
ncore(1, 2) = 6
ncore(1, 3) = 6
ncore(2, 1) = 10
ncore(2, 2) = 10
ncore(3, 1) = 13
CASE DEFAULT
ncore(0, 1) = -1
END SELECT
END IF
END IF
! if the core is established, finish the setup
IF (ncore(0, 1) >= 0) THEN
DO l = 0, lmin
Expand Down

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