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quantum-espresso
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- clean-ups 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3221 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
cavazzon 2006-06-29 11:06:09 +00:00
parent 9ab26efb18
commit 586a3a10fc
6 changed files with 12 additions and 14 deletions
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2
CPV/fromscra.f90
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@ -380,7 +380,7 @@ CONTAINS
ELSE
edft%enl = nlrh_m( cm, cdesc, ttforce, atoms, bec, becdr, eigr )
edft%enl = nlrh_m( cm, cdesc, ttforce, atoms%for, bec, becdr, eigr )
!
CALL rhoofr( 0, cm, cdesc, fi, rhor, ht )
!

2
CPV/main.f90
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@ -367,7 +367,7 @@
!
atoms0%for = 0.0d0
!
edft%enl = nlrh_m( c0, wfill, ttforce, atoms0, bec, becdr, eigr)
edft%enl = nlrh_m( c0, wfill, ttforce, atoms0%for, bec, becdr, eigr)
! ... compute the new charge density "rhor"
!

8
CPV/nl.f90
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@ -33,7 +33,7 @@
REAL(DP) FUNCTION nlrh_m( c0, cdesc, tforce, atoms, bec, becdr, eigr )
REAL(DP) FUNCTION nlrh_m( c0, cdesc, tforce, fion, bec, becdr, eigr )
! this routine computes:
! Kleinman-Bylander pseudopotential terms (see nlsm1)
@ -43,7 +43,6 @@
! ... include modules
USE wave_types, ONLY: wave_descriptor
USE atoms_type_module, ONLY: atoms_type
USE control_flags, ONLY: force_pairing
USE pseudopotential, ONLY: nspnl
USE electrons_base, ONLY: iupdwn, nupdwn
@ -57,7 +56,7 @@
COMPLEX(DP), INTENT(INOUT) :: c0(:,:,:) ! wave functions
TYPE (wave_descriptor), INTENT(IN) :: cdesc ! wave functions descriptor
LOGICAL, INTENT(IN) :: tforce ! if .TRUE. compute forces on ions
TYPE(atoms_type), INTENT(INOUT) :: atoms ! ions structure
REAL(DP), INTENT(INOUT) :: fion(:,:) ! atomic forces
REAL(DP) :: bec(:,:)
REAL(DP) :: becdr(:,:,:)
@ -69,7 +68,6 @@
INTEGER :: iss, iss_wfc, i, j
REAL(DP) :: etmp
REAL(DP), ALLOCATABLE :: btmp( :, :, : )
REAL(DP), ALLOCATABLE :: fion( :, : )
! ... end of declarations
!
@ -105,7 +103,7 @@
IF( tforce ) THEN
!
CALL force_nl( atoms%for, bec, becdr )
CALL force_nl( fion, bec, becdr )
!
END IF
!

2
CPV/potentials.f90
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@ -208,7 +208,7 @@
COMPLEX(DP), INTENT(IN) :: sfac(:,:)
LOGICAL, INTENT(IN) :: tforce, tstress, tprint
edft%enl = nlrh_m( c0, cdesc, tforce, atoms, bec, becdr, eigr )
edft%enl = nlrh_m( c0, cdesc, tforce, atoms%for, bec, becdr, eigr )
CALL rhoofr( nfi, c0, cdesc, fi, rhoe, ht )

2
CPV/restart_sub.f90
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@ -695,7 +695,7 @@ MODULE from_restart_module
!
atoms_0%for = 0.D0
!
edft%enl = nlrh_m( c0, cdesc, ttforce, atoms_0, bec, becdr, eigr )
edft%enl = nlrh_m( c0, cdesc, ttforce, atoms_0%for, bec, becdr, eigr )
!
CALL rhoofr( nfi, c0, cdesc, fi, rhoe, ht_0 )
!

10
CPV/rundiis.f90
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@ -233,7 +233,7 @@ CONTAINS
END IF
! ... self consistent energy
edft%enl = nlrh_m(c0, cdesc, tforce, atoms, bec, becdr, eigr)
edft%enl = nlrh_m(c0, cdesc, tforce, atoms%for, bec, becdr, eigr)
CALL rhoofr( 1, c0, cdesc, fi, rhoe, ht0)
CALL vofrhos(.FALSE., tforce, tstress, rhoe, atoms, &
vpot, bec, c0, cdesc, fi, eigr, ei1, ei2, ei3, sfac, ht0, edft)
@ -247,7 +247,7 @@ CONTAINS
45 FORMAT('etot drho ',i3,1x,2(1x,f18.10))
! ... recalculate potential
edft%enl = nlrh_m(c0, cdesc, tforce, atoms, bec, becdr, eigr)
edft%enl = nlrh_m(c0, cdesc, tforce, atoms%for, bec, becdr, eigr)
CALL vofrhos(.FALSE., tforce, tstress, rhoe, atoms, &
vpot, bec, c0, cdesc, fi, eigr, ei1, ei2, ei3, sfac, ht0, edft)
@ -265,7 +265,7 @@ CONTAINS
! ... calculate lambda_i,j=<c_i| H |c_j>
edft%enl = nlrh_m(c0, cdesc, tforce, atoms, bec, becdr, eigr)
edft%enl = nlrh_m(c0, cdesc, tforce, atoms%for, bec, becdr, eigr)
CALL dforce_all( c0(:,:,1), fi(:,1), cgrad(:,:,1), vpot(:,1), vkb, bec, nupdwn(1), iupdwn(1) )
@ -275,7 +275,7 @@ CONTAINS
call adjef_s(eig(1,1),fi(1,1),efermi,nel, cdesc%nbl( 1 ),temp_elec,sume)
call entropy_s(fi(1,1),temp_elec,cdesc%nbl(1),edft%ent)
edft%enl = nlrh_m(c0, cdesc, tforce, atoms, bec, becdr, eigr)
edft%enl = nlrh_m(c0, cdesc, tforce, atoms%for, bec, becdr, eigr)
CALL dforce_all( c0(:,:,1), fi(:,1), cgrad(:,:,1), vpot(:,1), vkb, bec, nupdwn(1), iupdwn(1) )
DO ib = 1, cdesc%nbl( 1 )
@ -285,7 +285,7 @@ CONTAINS
ELSE
! ... DIIS on c0 at FIXED potential
edft%enl = nlrh_m(c0, cdesc, tforce, atoms, bec, becdr, eigr)
edft%enl = nlrh_m(c0, cdesc, tforce, atoms%for, bec, becdr, eigr)
CALL dforce_all( c0(:,:,1), fi(:,1), cgrad(:,:,1), vpot(:,1), vkb, bec, nupdwn(1), iupdwn(1) )