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Removed some TABs

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svn-origin-rev: 36
This commit is contained in:
Jürg Hutter 2001-07-02 09:08:11 +00:00
parent 6e90d5044f
commit 9bb06770e5
6 changed files with 66 additions and 67 deletions
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28
src/empirical_parameters.F
View file

@ -101,7 +101,7 @@ CONTAINS
CALL cfield(string,ilen)
natom_types = SIZE ( atom_names )
iat = str_search(atom_names,natom_types,string)
nkind = nkind + 1
nkind = nkind + 1
DO
CALL read_line
@ -124,7 +124,7 @@ CONTAINS
ALLOCATE (read_ep(iat)%hardness_param(nset), stat = ios)
IF (ios /= 0 ) CALL stop_memory &
( 'read_emporical_parameters', 'read_ep%l', nset )
element_symbol (iat) = string
element_symbol (iat) = string
END IF
CASE ( 'EMPAR')
@ -132,7 +132,7 @@ CONTAINS
read_ep(iat) % l (i) = get_int()
read_ep(iat) % hk_param (i) = get_real()
read_ep(iat) % hardness_param (i) = get_real()
CASE ( 'END')
ilen = 0
CALL cfield(string2,ilen)
@ -140,7 +140,7 @@ CONTAINS
END SELECT
END DO
CALL read_line
END DO
@ -190,28 +190,28 @@ CONTAINS
IF (globenv%print_level>=0) THEN
DO i = 1, nkind
WRITE ( iw, '( A,T61,A )' ) ' EMPIRICAL_PARAMETERS| atom type ', &
ADJUSTR ( empparm(i) % aname )
WRITE ( iw, '( A,T71,I10 )' ) ' EMPIRICAL_PARAMETERS| Number of sets ', &
empparm(i) % nset
DO iset = 1, empparm (i) % nset
WRITE ( iw, '( A,T71,I10 )' ) ' EMPIRICAL| angular momentum number ', &
empparm(i) % l (iset)
empparm(i) % l (iset)
WRITE ( iw, '( A,T71,F12.6 )' ) ' EMPIRICAL| Hohemberg-Kohn parameter ', &
empparm(i) % hk_param (iset)
empparm(i) % hk_param (iset)
WRITE ( iw, '( A,T71,F12.6 )' ) ' EMPIRICAL| Hardness parameter ', &
empparm(i) % hardness_param (iset)
empparm(i) % hardness_param (iset)
END DO
WRITE ( iw,'( )' )
END DO
END IF
END IF
@ -233,7 +233,7 @@ CONTAINS
IF (ios /= 0 ) CALL stop_memory &
( 'read_molecule_section', ' deallocate read_ep%l' )
END DO
END DO
IF (ASSOCIATED(read_ep)) DEALLOCATE (read_ep, stat = ios)
IF (ios /= 0 ) CALL stop_memory &
@ -241,10 +241,8 @@ CONTAINS
END SUBROUTINE read_empirical_parameters
!!*****
!******************************************************************************
END MODULE empirical_parameters
!!*****
!******************************************************************************

4
src/force_control.F
View file

@ -98,8 +98,8 @@ SUBROUTINE force_1 ( struc, inter, thermo, simpar, ewald_param, box_change, &
CASE ( 'POL' )
CALL pol_force_control ( struc % molecule, struc % pnode, struc % part, &
struc % box, struc % box_ref, struc % drho_basis_info, &
struc % rho0_basis_info, struc % coef_pos (1), struc % coef_vel (1), &
struc % coef_force (1), thermo, inter%potparm, inter%empparm, &
struc % rho0_basis_info, struc % coef_pos (1), struc % coef_vel (1), &
struc % coef_force (1), thermo, inter%potparm, inter%empparm, &
ewald_param, simpar % ensemble, globenv, struc%ll_data )
CASE ( 'TBMD' )

22
src/linklist_overlap_list.F
View file

@ -213,11 +213,11 @@ SUBROUTINE overlap_list(n_images,n_cell,pnode,part,box, &
DO jkind = 1, nkind
ll => part(ii) % cell_ol % pTYPE ( jkind ) % ll
DO jpart = 1, part(ii) % cell_ol % natoms(jkind )
j = ll%atom
! use black/white scheme to avoid double counting
IF (include_list(ii,j)) THEN
@ -228,9 +228,9 @@ SUBROUTINE overlap_list(n_images,n_cell,pnode,part,box, &
! look for a match in the exclusion list (j in excl of pnode(i))
SELECT CASE (nexcl)
CASE DEFAULT
IF ( .NOT. get_match(j,elist,nexcl)) THEN
CALL update_verlet_list(n_images ( ikind, jkind, : ), &
part(j), j, &
@ -239,7 +239,7 @@ SUBROUTINE overlap_list(n_images,n_cell,pnode,part,box, &
END IF
CASE (0)
CALL update_verlet_list(n_images(ikind,jkind,:),part(j),j, &
pnode(i),hmat,h_inv,perd,rlist_cutsq(ikind,jkind ), &
current_neighbor,list_type)
@ -273,10 +273,10 @@ SUBROUTINE overlap_list(n_images,n_cell,pnode,part,box, &
ll => cell_ll(index(1),index(2),index(3)) % pTYPE ( jkind ) %ll
DO jpart = 1, cell_ll(index(1),index(2),index(3)) %natoms(jkind)
ipair=ipair+1
j = ll%atom
SELECT CASE (nexcl)
CASE DEFAULT
@ -305,11 +305,11 @@ SUBROUTINE overlap_list(n_images,n_cell,pnode,part,box, &
ll => ll%next
END DO
END DO
END DO
IF ( first_time .AND. globenv % print_level>4 &
.OR. globenv % print_level>9) THEN
IF (globenv % ionode) WRITE (globenv % scr,'(A,i10,T54,A,T71,I10 )' ) &

2
src/linklist_utilities.F
View file

@ -114,7 +114,7 @@ MODULE linklist_utilities
pnode%nneighbor = pnode%nneighbor + 1
CASE (2)
pnode%nsneighbor = pnode%nsneighbor + 1
END SELECT
END SELECT
current_neighbor%p => part
current_neighbor%index = j

49
src/pol_coefs.F
View file

@ -123,7 +123,7 @@ MODULE pol_coefs
END DO
CLOSE (666)
END SELECT
END SELECT
! fills the remaining information...
@ -165,32 +165,33 @@ MODULE pol_coefs
DO ii = 1, natoms
ipart = ki(ikind)%atom_list(ii)
ncgf = ki(ikind) % orb_basis_set % ncgf
ncgf = ki(ikind) % orb_basis_set % ncgf
DO icgf = 1, ncgf
icoef = part ( ipart ) % coef_list( icgf )
ao % coef_to_basis_set ( icoef ) = ikind
ao % coef_to_part ( icoef ) = ipart
DO icgf = 1, ncgf
icoef = part ( ipart ) % coef_list( icgf )
ao % coef_to_basis_set ( icoef ) = ikind
ao % coef_to_part ( icoef ) = ipart
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
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
END DO
END DO
END DO
END DO
END SUBROUTINE get_kind_and_part_index

28
src/pol_setup.F
View file

@ -61,8 +61,8 @@ MODULE pol_setup
! locals
INTEGER :: i,nrho0,ndrho,ikind,ncgf,isos,imol, icount
TYPE ( read_basis_type ), POINTER, DIMENSION (:) :: pol_basis
TYPE ( read_basis_type ), POINTER, DIMENSION (:) :: rho0_basis
TYPE ( read_basis_type ), POINTER, DIMENSION (:) :: pol_basis
TYPE ( read_basis_type ), POINTER, DIMENSION (:) :: rho0_basis
LOGICAL :: flag
! count the total number of basis functions for
@ -150,7 +150,7 @@ MODULE pol_setup
END IF
DEALLOCATE (ki(ikind)%atom_list,STAT=istat)
IF (istat /= 0) CALL stop_memory("allocate_pol_basis_info", &
"ki(ikind)%atom_list")
"ki(ikind)%atom_list")
DEALLOCATE (ki(ikind)%elec_conf,STAT=istat)
IF (istat /= 0) CALL stop_memory("allocate_pol_basis_info","ki(ikind)%elec_conf")
END DO
@ -212,9 +212,9 @@ MODULE pol_setup
CALL read_basis_set(ki(ikind)%element_symbol,ki(ikind)%orb_basis_set_name, &
ki(ikind)%orb_basis_set, globenv)
CALL init_cphi(ki(ikind)% orb_basis_set)
CALL get_radii(ki(ikind), moliNFo(ikind)%eps)
CALL init_cphi(ki(ikind)% orb_basis_set)
CALL get_radii(ki(ikind), moliNFo(ikind)%eps)
ENDDO
@ -248,7 +248,7 @@ MODULE pol_setup
ENDDO
END SUBROUTINE get_atom_list
!------------------------------------------------------------------------------!
SUBROUTINE get_radii(ki,eps)
SUBROUTINE get_radii(ki,eps)
IMPLICIT NONE
@ -280,10 +280,10 @@ MODULE pol_setup
END DO
ki%orb_basis_set%kind_radius = kind_radius
END SUBROUTINE get_radii
END SUBROUTINE get_radii
!------------------------------------------------------------------------------
SUBROUTINE get_number_of_coefs(ki, part, ncoefs)
SUBROUTINE get_number_of_coefs(ki, part, ncoefs)
IMPLICIT NONE
@ -302,14 +302,14 @@ MODULE pol_setup
DO ii = 1, ki(ikind)%natom
i = ki(ikind)%atom_list(ii)
NULLIFY (part(i) % coef_list)
ncgf = ki(ikind)% orb_basis_set % ncgf
ncoefs = ncoefs + ki(ikind)% orb_basis_set % ncgf
ALLOCATE(part (i) %coef_list(ncgf), STAT=isos)
ALLOCATE(part (i) %coef_list(ncgf), STAT=isos)
IF (isos/=0) CALL stop_memory('get_number_of_coef', 'coeflist')
DO icgf = 1, ncgf
icount = icount + 1
part (i) % coef_list(icgf)=icount
@ -321,7 +321,7 @@ MODULE pol_setup
END SUBROUTINE get_number_of_coefs
!------------------------------------------------------------------------------
SUBROUTINE get_rcutsq_cgf(ki,rsq)
SUBROUTINE get_rcutsq_cgf(ki,rsq)
IMPLICIT NONE
@ -339,7 +339,7 @@ MODULE pol_setup
DO j = 1, size (ki)
rcut = ki(i)%orb_basis_set%kind_radius + &
ki(j)%orb_basis_set%kind_radius
ki(j)%orb_basis_set%kind_radius
rsq (i,j) = rcut * rcut
END DO