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Fixed a bug spotted by Konstantin Kudin: 

when a calculation was restarted wfc were always read by file
(no matter whether the startingwfc keyword was set or not).
The same was true for the potential.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@714 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sbraccia 2004-03-12 10:51:49 +00:00
parent 5b413b4c28
commit c609bca56b
2 changed files with 154 additions and 86 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

51
Modules/read_namelists.f90
View File

@ -220,8 +220,19 @@ MODULE read_namelists_module
grease = 1.0D0
twall = .FALSE.
IF ( prog == 'PW' ) THEN
startingwfc = 'atomic'
startingpot = 'atomic'
!
IF ( restart_mode == "from_scratch" ) THEN
!
startingwfc = 'atomic'
startingpot = 'atomic'
!
ELSE
!
startingwfc = 'file'
startingpot = 'file'
!
END IF
!
ELSE
startingwfc = 'random'
startingpot = ' '
@ -748,7 +759,7 @@ MODULE read_namelists_module
IF( etot_conv_thr < 0.0d0 ) &
CALL errore( sub_name,' etot_conv_thr out of range ', 1 )
IF( forc_conv_thr < 0.0d0 ) &
CALL errore( sub_name,' forc_conv_thr out of range ', 1 )
CALL errore( sub_name,' force_conv_thr out of range ', 1 )
IF( prog == 'FP' .OR. prog == 'CP' ) THEN
IF( tefield ) &
CALL errore( sub_name,' tefield not implemented yet ',-1)
@ -827,6 +838,12 @@ MODULE read_namelists_module
CALL errore( sub_name ,' nr2s is not used in FPMD ',-1)
IF( nr3s /= 0 ) &
CALL errore( sub_name ,' nr3s is not used in FPMD ',-1)
IF( nr1b /= 0 ) &
CALL errore( sub_name ,' nr1b is not used in FPMD ',-1)
IF( nr2b /= 0 ) &
CALL errore( sub_name ,' nr2b is not used in FPMD ',-1)
IF( nr3b /= 0 ) &
CALL errore( sub_name ,' nr3b is not used in FPMD ',-1)
IF( degauss /= 0.0d0 ) &
CALL errore( sub_name ,' degauss is not used in FPMD ',-1)
IF( ngauss /= 0 ) &
@ -1222,17 +1239,12 @@ MODULE read_namelists_module
IF( prog /= 'PW' .AND. prog /= 'CP' .AND. prog /= 'FP' ) &
CALL errore( ' read_namelists ', ' unknown calling program ', 1 )
!
! ... Here set default values for namelists
!
CALL control_defaults( prog )
CALL system_defaults( prog )
CALL electrons_defaults( prog )
CALL ions_defaults( prog )
CALL cell_defaults( prog )
CALL phonon_defaults( prog )
!
! ... Here start reading standard input file
!
! ... CONTROL namelist
!
CALL control_defaults( prog )
!
ios = 0
IF( ionode ) THEN
READ( 5, control, iostat = ios )
@ -1248,6 +1260,9 @@ MODULE read_namelists_module
!
CALL fixval( prog )
!
! ... SYSTEM namelist
!
CALL system_defaults( prog )
!
ios = 0
IF( ionode ) THEN
@ -1262,6 +1277,9 @@ MODULE read_namelists_module
CALL system_bcast( )
CALL system_checkin( prog )
!
! ... ELECTRONS namelist
!
CALL electrons_defaults( prog )
!
ios = 0
IF( ionode ) THEN
@ -1276,6 +1294,9 @@ MODULE read_namelists_module
CALL electrons_bcast( )
CALL electrons_checkin( prog )
!
! ... IONS namelist
!
CALL ions_defaults( prog )
!
ios = 0
IF( ionode ) THEN
@ -1298,6 +1319,9 @@ MODULE read_namelists_module
CALL ions_bcast( )
CALL ions_checkin( prog )
!
! ... CELL namelist
!
CALL cell_defaults( prog )
!
ios = 0
IF( ionode ) THEN
@ -1317,6 +1341,9 @@ MODULE read_namelists_module
CALL cell_bcast()
CALL cell_checkin( prog )
!
! ... PHONON namelist
!
CALL phonon_defaults( prog )
!
ios = 0
IF( ionode ) THEN

189
PW/input.f90
View File

@ -25,9 +25,12 @@ SUBROUTINE iosys()
USE bp, ONLY : nppstr_ => nppstr, &
gdir_ => gdir, &
lberry_ => lberry
USE cell_base, ONLY : at, alat, omega, &
cell_base_init
USE basis, ONLY : ityp, tau, atomic_positions, &
USE brilz, ONLY : at, alat, omega, &
celldm_ => celldm, &
ibrav_ => ibrav
USE basis, ONLY : nat_ => nat, &
ntyp_ => ntyp, &
ityp, tau, atomic_positions, atm, &
startingwfc_ => startingwfc, &
startingpot_ => startingpot, &
startingconfig
@ -121,7 +124,6 @@ SUBROUTINE iosys()
trust_radius_end_ => trust_radius_end, &
w_1_ => w_1, &
w_2_ => w_2
!
! CONTROL namelist
!
@ -171,9 +173,6 @@ SUBROUTINE iosys()
USE input_parameters, ONLY : cell_parameters, cell_dynamics, press, &
wmass, cell_temperature, cell_dofree, &
cell_factor
USE input_parameters, ONLY : trd_ht, rd_ht, cell_symmetry
!
! PHONON namelist
!
@ -331,8 +330,6 @@ SUBROUTINE iosys()
ELSE
restart = .TRUE.
restart_bfgs = .TRUE.
startingpot = 'file'
startingwfc = 'file'
IF ( TRIM( ion_positions ) == 'from_input' ) THEN
startingconfig = 'input'
ELSE
@ -357,62 +354,43 @@ SUBROUTINE iosys()
!
ethr = diago_thr_init
!
! ... initialization
!
lscf = .FALSE.
lbfgs = .FALSE.
lmd = .FALSE.
lneb = .FALSE.
lforce = tprnfor
lmovecell = .FALSE.
lphonon = .FALSE.
!
SELECT CASE ( TRIM( calculation ) )
CASE ( 'scf' )
lscf = .TRUE.
lbfgs = .FALSE.
lmd = .FALSE.
lneb = .FALSE.
lscf = .TRUE.
iswitch = 0 ! ... obsolescent: do not use in new code ( 29/10/2003 C.S.)
lforce = tprnfor
lmovecell = .FALSE.
lphonon = .FALSE.
nstep = 1
CASE ( 'nscf' )
lscf = .FALSE.
lbfgs = .FALSE.
lmd = .FALSE.
lneb = .FALSE.
iswitch = -1
lforce = .FALSE.
lmovecell = .FALSE.
lphonon = .FALSE.
nstep = 1
CASE ( 'relax' )
lscf = .TRUE.
lbfgs = .TRUE.
lmd = .FALSE.
lneb = .FALSE.
iswitch = 1 ! ... obsolescent: do not use in new code ( 29/10/2003 C.S.)
lforce = .TRUE.
lmovecell = .FALSE.
lphonon = .FALSE.
CASE ( 'md' )
lscf = .TRUE.
lbfgs = .FALSE.
lmd = .TRUE.
lneb = .FALSE.
lmd = .TRUE.
iswitch = 3 ! ... obsolescent: do not use in new code ( 29/10/2003 C.S.)
lforce = .TRUE.
lmovecell = .FALSE.
lphonon = .FALSE.
CASE ( 'vc-relax' , 'vc-md' )
lscf = .TRUE.
lbfgs = .FALSE.
lmd = .TRUE.
lneb = .FALSE.
iswitch = 3
iswitch = 3 ! ... obsolescent: do not use in new code ( 29/10/2003 C.S.)
lmovecell = .TRUE.
lforce = .TRUE.
lphonon = .FALSE.
CASE ( 'phonon' )
lscf = .FALSE.
lbfgs = .FALSE.
lmd = .FALSE.
lneb = .FALSE.
iswitch = -2 ! ... obsolescent: do not use in new code ( 29/10/2003 C.S.)
lforce = .FALSE.
lmovecell = .FALSE.
lphonon = .TRUE.
nstep = 1
!
@ -420,13 +398,9 @@ SUBROUTINE iosys()
!
CASE ( 'neb' )
lscf = .TRUE.
lbfgs = .FALSE.
lmd = .FALSE.
lneb = .TRUE.
iswitch = 1 ! ... obsolescent: do not use in new code ( 29/10/2003 C.S.)
lforce = tprnfor
lmovecell = .FALSE.
lphonon = .FALSE.
CASE DEFAULT
CALL errore( ' iosys ', ' calculation ' // &
& TRIM( calculation ) // ' not implemented', 1 )
@ -762,7 +736,11 @@ SUBROUTINE iosys()
pseudo_dir_ = TRIM( pseudo_dir )
nstep_ = nstep
iprint_ = iprint
!
celldm_ = celldm
ibrav_ = ibrav
nat_ = nat
ntyp_ = ntyp
edir_ = edir
emaxpos_ = emaxpos
eopreg_ = eopreg
@ -832,21 +810,57 @@ SUBROUTINE iosys()
!
! ... read following cards
!
ALLOCATE( force( 3, nat ) ) ! ... compatibility with old readin
ALLOCATE( tau( 3, nat_ ) )
ALLOCATE( ityp( nat_ ) )
ALLOCATE( force( 3, nat_ ) ) ! ... compatibility with old readin
ALLOCATE( if_pos( 3, nat_ ) )
!
IF ( tefield ) ALLOCATE( forcefield( 3, nat ) )
IF ( tefield ) ALLOCATE( forcefield( 3, nat_ ) )
!
CALL read_cards( psfile, atomic_positions )
!
! ... set up atomic positions and crystal lattice
!
! ... cell_base_init copys input parameters into cell_base variables
! ... and initializes the crystal
CALL cell_base_init( ibrav, celldm, trd_ht, cell_symmetry, rd_ht, &
a, b, c, cosab, cosac, cosbc )
IF ( celldm_(1) == 0.D0 .AND. a /= 0.D0 ) THEN
IF ( ibrav_ == 0 ) ibrav = 14
celldm_(1) = a / bohr_radius_angs
celldm_(2) = b / a
celldm_(3) = c / a
celldm_(4) = cosab
celldm_(5) = cosac
celldm_(6) = cosbc
ELSE IF ( celldm_(1) /= 0.D0 .AND. a /= 0.D0 ) THEN
CALL errore( 'input', ' do not specify both celldm and a,b,c!', 1 )
END IF
!
IF ( ibrav_ == 0 .AND. celldm_(1) /= 0.D0 ) THEN
!
! ... input at are in units of alat
!
alat = celldm_(1)
ELSE IF ( ibrav_ == 0 .AND. celldm_(1) == 0.D0 ) THEN
!
! ... input at are in atomic units: define alat
!
celldm_(1) = SQRT( at(1,1)**2 + at(1,2)**2 + at(1,3)**2 )
alat = celldm_(1)
!
! ... bring at to alat units
!
at(:,:) = at(:,:) / alat
ELSE
!
! ... generate at (atomic units)
!
CALL latgen( ibrav, celldm_, at(1,1), at(1,2), at(1,3), omega )
alat = celldm_(1)
!
! ... bring at to alat units
!
at(:,:) = at(:,:) / alat
END IF
!
CALL volume( alat, at(1,1), at(1,2), at(1,3), omega )
!
IF ( calculation == 'neb' ) THEN
!
@ -854,7 +868,7 @@ SUBROUTINE iosys()
!
DO image = 1, num_of_images_
!
tau = RESHAPE( SOURCE = pos(1:3*nat,image), SHAPE = (/ 3 , nat /) )
tau = RESHAPE( SOURCE = pos(1:3*nat_,image), SHAPE = (/ 3 , nat_ /) )
!
SELECT CASE ( atomic_positions )
!
@ -874,7 +888,7 @@ SUBROUTINE iosys()
!
! ... input atomic positions are in crystal axis
!
CALL cryst_to_cart( nat, tau, at, 1 )
CALL cryst_to_cart( nat_, tau, at, 1 )
CASE ( 'angstrom' )
!
! ... atomic positions in A: convert to a.u. and divide by alat
@ -885,7 +899,7 @@ SUBROUTINE iosys()
& TRIM( atomic_positions ) // ' not implemented ', 1 )
END SELECT
!
pos(1:3*nat,image) = RESHAPE( SOURCE = tau, SHAPE = (/ 3 * nat /) )
pos(1:3*nat_,image) = RESHAPE( SOURCE = tau, SHAPE = (/ 3 * nat_ /) )
!
END DO
!
@ -909,7 +923,7 @@ SUBROUTINE iosys()
!
! ... input atomic positions are in crystal axis
!
CALL cryst_to_cart( nat, tau, at, 1 )
CALL cryst_to_cart( nat_, tau, at, 1 )
CASE ( 'angstrom' )
!
! ... atomic positions in A: convert to a.u. and divide by alat
@ -993,7 +1007,8 @@ SUBROUTINE read_cards( psfile, atomic_positions_ )
!-----------------------------------------------------------------------
!
USE wvfct, ONLY : gamma_only
USE basis, ONLY : ityp, tau
USE brilz, ONLY : at, ibrav, symm_type, celldm
USE basis, ONLY : nat, ntyp, ityp, tau, atm
USE klist, ONLY : nks
USE ktetra, ONLY : nk1_ => nk1, &
nk2_ => nk2, &
@ -1015,16 +1030,13 @@ SUBROUTINE read_cards( psfile, atomic_positions_ )
atom_ptyp, taspc, tapos, rd_pos, &
atomic_positions, if_pos, sp_pos, &
k_points, xk, wk, nk1, nk2, nk3, &
k1, k2, k3, nkstot, celldm, &
f_inp, calculation, nat, ntyp, na_inp, &
k1, k2, k3, nkstot, cell_symmetry, rd_ht, &
trd_ht, f_inp, calculation,&
nconstr_inp, constr_tol_inp, constr_inp
USE read_cards_module, ONLY : read_cards_base => read_cards
!
USE parser
USE basic_algebra_routines, ONLY : norm
USE ions_base, ONLY : ions_base_init
!
IMPLICIT NONE
!
@ -1043,18 +1055,37 @@ SUBROUTINE read_cards( psfile, atomic_positions_ )
CALL errore( ' cards ', ' atomic species info missing', 1 )
IF ( .NOT. tapos ) &
CALL errore( ' cards ', ' atomic position info missing', 1 )
!
! ... Set nat, ntyp, ityp, na, tau
!
CALL ions_base_init( ntyp, nat, na_inp, sp_pos, rd_pos, atom_mass, &
atom_label, if_pos )
!
DO is = 1, ntyp
amass(is) = atom_mass(is)
psfile(is) = atom_pfile(is)
atm(is) = atom_label(is)
IF( amass(is) <= 0.D0 ) THEN
CALL errore( ' iosys ', ' invalid mass ', is )
END IF
END DO
!
DO ia = 1, nat
tau(:,ia) = rd_pos(:,ia)
ityp(ia) = sp_pos(ia)
END DO
!
! ... TEMP: calculate fixatom (to be removed)
!
fixatom = 0
fix1: DO ia = nat, 1, -1
IF ( if_pos(1,ia) /= 0 .OR. &
if_pos(2,ia) /= 0 .OR. &
if_pos(3,ia) /= 0 ) EXIT fix1
fixatom = fixatom + 1
END DO fix1
!
! ... The constrain on fixed coordinates is implemented using the array
! ... if_pos whose value is 0 when the coordinate is to be kept fixed, 1
! ... otherwise. fixatom is maintained for compatibility. ( C.S. 15/10/2003 )
!
if_pos_ = 1
if_pos_(:,:) = if_pos(:,1:nat)
!
atomic_positions_ = TRIM( atomic_positions )
!
@ -1142,7 +1173,17 @@ SUBROUTINE read_cards( psfile, atomic_positions_ )
f_inp_ = f_inp
ENDIF
!
IF ( trd_ht ) THEN
symm_type = cell_symmetry
at = TRANSPOSE( rd_ht )
tcell = .TRUE.
END IF
!
IF ( ibrav == 0 .AND. .NOT. tcell ) &
CALL errore( ' cards ', ' ibrav=0: must read cell parameters', 1 )
IF ( ibrav /= 0 .AND. tcell ) &
CALL errore( ' cards ', ' redundant data for cell parameters', 2 )
!
IF ( lconstrain ) THEN
!
nconstr = nconstr_inp