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More merging of cp_restart and pw_restart. 

C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1994 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sbraccia 2005-07-03 23:56:52 +00:00
parent 6d65a2938b
commit d9a5a517ce
3 changed files with 107 additions and 118 deletions
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79
CPV/cp_restart.f90
View File

@ -131,7 +131,6 @@ MODULE cp_restart
nk1 = 1
nk2 = 1
nk3 = 1
!
! Compute Cell related variables
!
@ -141,7 +140,6 @@ MODULE cp_restart
a2 = ht( 2, : )
a3 = ht( 3, : )
CALL recips( a1, a2, a3, b1, b2, b3 )
!
! Compute array ityp, and tau
!
@ -175,7 +173,6 @@ MODULE cp_restart
ise = iss + nupdwn( ispin ) - 1
ftmp( 1:nupdwn( ispin ), ispin ) = f( iss : ise )
END DO
!
! Open XML descriptor
@ -189,7 +186,7 @@ MODULE cp_restart
file=TRIM(dirname)//'/'//TRIM(xmlpun),binary=.true.)
ENDIF
END IF
!
IF( ionode ) THEN
!
call iotk_write_begin(iunpun,"STATUS")
@ -199,19 +196,21 @@ MODULE cp_restart
call iotk_write_dat (iunpun, "TITLE", TRIM(title) )
call iotk_write_end(iunpun,"STATUS")
!
! ... CELL
!
CALL write_cell( ibrav, symm_type, &
celldm, alat, a1, a2, a3, b1, b2, b3 )
!
! ... IONS
!
CALL write_ions( nsp, nat, atm, ityp, &
psfile, pseudo_dir, amass, tau, iforce, dirname )
!
! ... PLANE_WAVES
!
CALL write_planewaves( ecutw, dual, ngwt, gamma_only, nr1, nr2, &
nr3, ngmt, nr1s, nr2s, nr3s, ngst, nr1b, &
nr2b, nr3b, mill, .FALSE. )
!
! Symmetries ?
!
!
! ... SPIN
!
@ -219,55 +218,17 @@ MODULE cp_restart
!
! ... EXCHANGE_CORRELATION
!
CALL write_exchange_correlation( dft, .FALSE., nsp )
CALL write_xc( DFT = dft, NSP = nsp, LDA_PLUS_U = .FALSE. )
!
! ... OCCUPATIONS
!
CALL iotk_write_begin( iunpun, "OCCUPATIONS" )
!
CALL iotk_write_dat( iunpun, "SMEARING_METHOD", .false. )
!
CALL iotk_write_dat( iunpun, "TETRAHEDRON_METHOD", .false. )
!
CALL iotk_write_dat( iunpun, "FIXED_OCCUPATIONS", .true. )
!
DO ispin = 1, nspin
!
IF ( ispin == 1 ) THEN
!
CALL iotk_write_attr( attr, "SPIN", "UP", FIRST = .TRUE. )
!
ELSE
!
CALL iotk_write_attr( attr, "SPIN", "DOWN", FIRST = .TRUE. )
!
END IF
!
CALL iotk_write_dat( iunpun, "INPUT_OCC", ftmp( 1:nupdwn(ispin), ispin ) )
!
END DO
!
CALL iotk_write_end( iunpun, "OCCUPATIONS" )
CALL write_occ( LGAUSS = .FALSE., LTETRA = .FALSE., &
TFIXED_OCC = .TRUE., LSDA = lsda, NELUP = nupdwn(1), &
NELDW = nupdwn(2), F_INP = DBLE( ftmp ) )
!
CALL iotk_write_begin( iunpun, "BRILLOUIN_ZONE" )
!
CALL iotk_write_dat( iunpun, "NUMBER_OF_K-POINTS", nk )
!
CALL iotk_write_attr( attr, "UNIT", "2 pi / a", FIRST = .TRUE. )
CALL iotk_write_empty( iunpun, "UNITS_FOR_K-POINTS", attr )
!
DO ik = 1, nk
!
CALL iotk_write_attr( attr, "XYZ", xk(:,ik), FIRST = .TRUE. )
!
CALL iotk_write_attr( attr, "WEIGHT", wk(ik) )
!
CALL iotk_write_empty( iunpun, "K-POINT" // TRIM( iotk_index(ik) ), attr )
!
END DO
!
CALL iotk_write_end( iunpun, "BRILLOUIN_ZONE" )
! ... BRILLOUIN_ZONE
!
CALL write_bz( nk, xk, wk )
!
! ... PARALLELISM
!
@ -367,11 +328,8 @@ MODULE cp_restart
call iotk_write_end(iunpun,"STEPM")
!
call iotk_write_end(iunpun,"TIMESTEPS")
!
!
! ... BAND_STRUCTURE
!
!
CALL iotk_write_begin( iunpun, "BAND_STRUCTURE" )
!
@ -446,8 +404,7 @@ MODULE cp_restart
END IF
!
END DO
!
IF ( ionode ) THEN
!
CALL iotk_write_end( iunpun, "K-POINT" // TRIM( iotk_index(ik) ) )
@ -455,8 +412,7 @@ MODULE cp_restart
END IF
!
END DO k_points_loop
!
DO ispin = 1, nspin
!
cspin = iotk_index(ispin)
@ -471,7 +427,6 @@ MODULE cp_restart
!
END DO
IF( ionode ) THEN
!
CALL iotk_write_end( iunpun, "EIGENVALUES_AND_EIGENVECTORS" )

85
Modules/xml_io_base.f90
View File

@ -462,8 +462,8 @@ MODULE xml_io_base
END SUBROUTINE write_spin
!
!------------------------------------------------------------------------
SUBROUTINE write_exchange_correlation( dft, lda_plus_u, nsp, Hubbard_lmax, &
Hubbard_l, Hubbard_U, Hubbard_alpha )
SUBROUTINE write_xc( dft, nsp, lda_plus_u, &
Hubbard_lmax, Hubbard_l, Hubbard_U, Hubbard_alpha )
!------------------------------------------------------------------------
!
CHARACTER(LEN=*), INTENT(IN) :: dft
@ -502,6 +502,85 @@ MODULE xml_io_base
!
CALL iotk_write_end( iunpun, "EXCHANGE_CORRELATION" )
!
END SUBROUTINE write_exchange_correlation
END SUBROUTINE write_xc
!
!------------------------------------------------------------------------
SUBROUTINE write_occ( lgauss, ngauss, degauss, ltetra, &
ntetra, tfixed_occ, lsda, nelup, neldw, f_inp )
!------------------------------------------------------------------------
!
USE constants, ONLY : e2
!
LOGICAL, INTENT(IN) :: lgauss, ltetra, tfixed_occ, lsda
INTEGER, OPTIONAL, INTENT(IN) :: ngauss, ntetra, nelup, neldw
REAL(KIND=DP), OPTIONAL, INTENT(IN) :: degauss, f_inp(:,:)
!
!
CALL iotk_write_begin( iunpun, "OCCUPATIONS" )
!
CALL iotk_write_dat( iunpun, "SMEARING_METHOD", lgauss )
!
IF ( lgauss ) THEN
!
CALL iotk_write_dat( iunpun, "SMEARING_TYPE", ngauss )
!
CALL iotk_write_attr( attr, "UNITS", "Hartree", FIRST = .TRUE. )
!
CALL iotk_write_dat( iunpun, "SMEARING_PARAMETER", &
degauss / e2, ATTR = attr )
!
END IF
!
CALL iotk_write_dat( iunpun, "TETRAHEDRON_METHOD", ltetra )
!
IF ( ltetra ) &
CALL iotk_write_dat( iunpun, "NUMBER_OF_TETRAHEDRA", ntetra )
!
CALL iotk_write_dat( iunpun, "FIXED_OCCUPATIONS", tfixed_occ )
!
IF ( tfixed_occ ) THEN
!
CALL iotk_write_dat( iunpun, "INPUT_OCC_UP", f_inp(1:nelup,1) )
!
IF ( lsda ) &
CALL iotk_write_dat( iunpun, "INPUT_OCC_DOWN", f_inp(1:neldw,2) )
!
END IF
!
CALL iotk_write_end( iunpun, "OCCUPATIONS" )
!
END SUBROUTINE write_occ
!
!------------------------------------------------------------------------
SUBROUTINE write_bz( num_k_points, xk, wk )
!------------------------------------------------------------------------
!
INTEGER, INTENT(IN) :: num_k_points
REAL(KIND=DP), INTENT(IN) :: xk(:,:), wk(:)
!
INTEGER :: ik
!
!
CALL iotk_write_begin( iunpun, "BRILLOUIN_ZONE" )
!
CALL iotk_write_dat( iunpun, "NUMBER_OF_K-POINTS", num_k_points )
!
CALL iotk_write_attr( attr, "UNIT", "2 pi / a", FIRST = .TRUE. )
CALL iotk_write_empty( iunpun, "UNITS_FOR_K-POINTS", attr )
!
DO ik = 1, num_k_points
!
CALL iotk_write_attr( attr, "XYZ", xk(:,ik), FIRST = .TRUE. )
!
CALL iotk_write_attr( attr, "WEIGHT", wk(ik) )
!
CALL iotk_write_empty( iunpun, "K-POINT" // &
& TRIM( iotk_index(ik) ), attr )
!
END DO
!
CALL iotk_write_end( iunpun, "BRILLOUIN_ZONE" )
!
END SUBROUTINE write_bz
!
END MODULE xml_io_base

61
PW/pw_restart.f90
View File

@ -248,43 +248,16 @@ MODULE pw_restart
!
! ... EXCHANGE_CORRELATION
!
CALL write_exchange_correlation( dft, lda_plus_u, nsp, Hubbard_lmax, &
Hubbard_l, Hubbard_U, Hubbard_alpha )
CALL write_xc( DFT = dft, NSP = nsp, LDA_PLUS_U = lda_plus_u, &
HUBBARD_LMAX = Hubbard_lmax, HUBBARD_L = Hubbard_l, &
HUBBARD_U = Hubbard_U, HUBBARD_ALPHA = Hubbard_alpha )
!
! ... OCCUPATIONS
!
CALL iotk_write_begin( iunpun, "OCCUPATIONS" )
!
CALL iotk_write_dat( iunpun, "SMEARING_METHOD", lgauss )
!
IF ( lgauss ) THEN
!
CALL iotk_write_dat( iunpun, "SMEARING_TYPE", ngauss )
!
CALL iotk_write_attr( attr, "UNITS", "Hartree", FIRST = .TRUE. )
!
CALL iotk_write_dat( iunpun, "SMEARING_PARAMETER", &
degauss / e2, ATTR = attr )
!
END IF
!
CALL iotk_write_dat( iunpun, "TETRAHEDRON_METHOD", ltetra )
!
IF ( ltetra ) &
CALL iotk_write_dat( iunpun, "NUMBER_OF_TETRAHEDRA", ntetra )
!
CALL iotk_write_dat( iunpun, "FIXED_OCCUPATIONS", tfixed_occ )
!
IF ( tfixed_occ ) THEN
!
CALL iotk_write_dat( iunpun, "INPUT_OCC_UP", f_inp(:,1) )
!
IF ( lsda ) &
CALL iotk_write_dat( iunpun, "INPUT_OCC_DOWN", f_inp(:,2) )
!
END IF
!
CALL iotk_write_end( iunpun, "OCCUPATIONS" )
CALL write_occ( LGAUSS = lgauss, NGAUSS = ngauss, &
DEGAUSS = degauss, LTETRA = ltetra, NTETRA = ntetra, &
TFIXED_OCC = tfixed_occ, LSDA = lsda, NELUP = nbnd, &
NELDW = nbnd, F_INP = f_inp )
!
! ... BRILLOUIN_ZONE
!
@ -292,25 +265,7 @@ MODULE pw_restart
!
IF ( nspin == 2 ) num_k_points = nkstot / 2
!
CALL iotk_write_begin( iunpun, "BRILLOUIN_ZONE" )
!
CALL iotk_write_dat( iunpun, "NUMBER_OF_K-POINTS", num_k_points )
!
CALL iotk_write_attr( attr, "UNIT", "2 pi / a", FIRST = .TRUE. )
CALL iotk_write_empty( iunpun, "UNITS_FOR_K-POINTS", attr )
!
DO ik = 1, num_k_points
!
CALL iotk_write_attr( attr, "XYZ", xk(:,ik), FIRST = .TRUE. )
!
CALL iotk_write_attr( attr, "WEIGHT", wk(ik) )
!
CALL iotk_write_empty( iunpun, "K-POINT" // &
& TRIM( iotk_index(ik) ), attr )
!
END DO
!
CALL iotk_write_end( iunpun, "BRILLOUIN_ZONE" )
CALL write_bz( num_k_points, xk, wk )
!
! ... PARALLELISM
!