comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-28 22:25:32 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

removed a bug in subroitune get_kind_and_part_index

Browse source 
svn-origin-rev: 27
This commit is contained in:
Gloria Tabacchi 2001-07-01 17:39:49 +00:00
parent 15ce2e0583
commit e5beee892c
1 changed files with 26 additions and 8 deletions
Download patch file Download diff file Expand all files Collapse all files

34
src/pol_coefs.F
View file

@ -143,19 +143,26 @@ MODULE pol_coefs
SUBROUTINE get_kind_and_part_index (ao, ki, part, flag)
IMPLICIT NONE
TYPE (ao_type), INTENT (INOUT) :: ao
TYPE (ao_type), intent(inout) :: ao
TYPE (kind_info_type), POINTER, DIMENSION(:) :: ki
TYPE (particle_type), intent(in), DIMENSION(:) :: part
LOGICAL, intent (in) :: flag
! locals
INTEGER :: ncoef, ikind, ipart, ii, icoef, icgf, ncgf, ios
TYPE (kind_info_type), POINTER :: kinfo
INTEGER :: ncoef, ikind, ipart, ii, iat, icoef, icgf, ncgf, natoms, ios
ncoef = size (ao % cr)
IF (flag) THEN
IF (.NOT.ASSOCIATED(ao % kind_info)) THEN
ALLOCATE (ao % kind_info (ncoef), STAT = ios)
END IF
END IF
DO ikind = 1 , size (ki)
DO ii = 1, ki(ikind)%natom
natoms = ki (ikind ) % natom
DO ii = 1, natoms
ipart = ki(ikind)%atom_list(ii)
ncgf = ki(ikind) % orb_basis_set % ncgf
@ -164,10 +171,20 @@ MODULE pol_coefs
icoef = part ( ipart ) % coef_list( icgf )
ao % coef_to_basis_set ( icoef ) = ikind
ao % coef_to_part ( icoef ) = ipart
IF (flag) THEN
ALLOCATE (ao % kind_info (ncoef), STAT = ios)
kinfo => ao % kind_info ( icoef )
kinfo => ki (ikind)
IF (flag) THEN
ao % kind_info (icoef) % orb_basis_set => ki (ikind) % orb_basis_set
ao % kind_info (icoef) % orb_basis_set_name = ki (ikind) % orb_basis_set_name
ao % kind_info (icoef) % number_of_grid_points = ki (ikind) % number_of_grid_points
ao % kind_info (icoef) % element_symbol = ki (ikind) % element_symbol
ao % kind_info (icoef) % natom = ki (ikind) % natom
ao % kind_info (icoef) % z = ki (ikind) % z
IF (.NOT.ASSOCIATED(ao % kind_info (icoef) % atom_list)) THEN
ALLOCATE (ao % kind_info (icoef) % atom_list (natoms) , STAT = ios)
END IF
DO iat = 1, natoms
ao % kind_info (icoef) % atom_list (iat) = ki (ikind) % atom_list (iat)
END DO
END IF
ENDDO
@ -176,6 +193,7 @@ MODULE pol_coefs
END DO
END SUBROUTINE get_kind_and_part_index
!------------------------------------------------------------------------------!
END MODULE pol_coefs