Skip to content

Commit

Permalink
Line length shortened
Browse files Browse the repository at this point in the history
  • Loading branch information
mkrack committed Feb 14, 2024
1 parent ac3fa93 commit 728ff8f
Showing 1 changed file with 8 additions and 3 deletions.
11 changes: 8 additions & 3 deletions src/qs_kind_types.F
Original file line number Diff line number Diff line change
Expand Up @@ -3286,6 +3286,7 @@ SUBROUTINE set_pseudo_state(econf, z, ncalc, ncore, nelem)
INTEGER, INTENT(IN) :: z
INTEGER, DIMENSION(0:lmat, 10), INTENT(OUT) :: ncalc, ncore, nelem

CHARACTER(LEN=default_string_length) :: message
INTEGER :: ii, iounit, l, ll, lmin, nc, nn
INTEGER, DIMENSION(0:lmat) :: econfx
TYPE(cp_logger_type), POINTER :: logger
Expand Down Expand Up @@ -3404,7 +3405,7 @@ SUBROUTINE set_pseudo_state(econf, z, ncalc, ncore, nelem)
! 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 Lanthanides
! 4f-in-core PPs for lanthanides
nc = z - SUM(econf)
! setup ncore
ncore = 0
Expand All @@ -3417,7 +3418,9 @@ SUBROUTINE set_pseudo_state(econf, z, ncalc, ncore, nelem)
ncore(1, 2) = 6
ncore(2, 1) = 10
ncore(3, 1) = nc - 28
CPHINT("A small-core pseudopotential with 4f-in-core is used for the lanthanide "//TRIM(ptable(z)%symbol))
message = "A small-core pseudopotential with 4f-in-core is used for the lanthanide "// &
TRIM(ptable(z)%symbol)
CPHINT(TRIM(message))
CASE (47:60)
ncore(0, 1) = 2
ncore(0, 2) = 2
Expand All @@ -3429,7 +3432,9 @@ SUBROUTINE set_pseudo_state(econf, z, ncalc, ncore, nelem)
ncore(2, 1) = 10
ncore(2, 2) = 10
ncore(3, 1) = nc - 46
CPHINT("A medium-core pseudopotential with 4f-in-core is used for the lanthanide "//TRIM(ptable(z)%symbol))
message = "A medium-core pseudopotential with 4f-in-core is used for the lanthanide "// &
TRIM(ptable(z)%symbol)
CPHINT(TRIM(message))
CASE DEFAULT
ncore(0, 1) = -1
END SELECT
Expand Down

0 comments on commit 728ff8f

Please sign in to comment.