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fleur
fleur
Commit df58eb05 authored by Gustav Bihlmayer's avatar Gustav Bihlmayer
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Some modifications to make the code compile with intel.12 added; 

specify -DCPP_OLDINTEL to deactivate parts of the code that did
not compile; mainly the order of USE statements was changed or
ONLY was added to avoid confusion of the compiler.
parent dde1385b
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Showing with 90 additions and 35 deletions
cdn/q_mt_sl.f90
View file @ df58eb05
...@@ -9,7 +9,9 @@ CONTAINS ...@@ -9,7 +9,9 @@ CONTAINS
!*********************************************************************** !***********************************************************************
! !
SUBROUTINE q_mt_sl(jsp,atoms,nobd,ikpt,ne,skip_t,noccbd,eigVecCoeffs,usdus,slab) SUBROUTINE q_mt_sl(jsp,atoms,nobd,ikpt,ne,skip_t,noccbd,eigVecCoeffs,usdus,slab)
USE m_types USE m_types_setup
USE m_types_usdus
USE m_types_cdnval, ONLY: t_eigVecCoeffs, t_slab
IMPLICIT NONE IMPLICIT NONE
TYPE(t_usdus),INTENT(IN) :: usdus TYPE(t_usdus),INTENT(IN) :: usdus
TYPE(t_atoms),INTENT(IN) :: atoms TYPE(t_atoms),INTENT(IN) :: atoms
......
cdn/qal_21.f90
View file @ df58eb05
...@@ -7,8 +7,11 @@ MODULE m_qal21 ...@@ -7,8 +7,11 @@ MODULE m_qal21
CONTAINS CONTAINS
SUBROUTINE qal_21(dimension,atoms,input,noccbd,noco,eigVecCoeffs,denCoeffsOffdiag,ikpt,dos) SUBROUTINE qal_21(dimension,atoms,input,noccbd,noco,eigVecCoeffs,denCoeffsOffdiag,ikpt,dos)
USE m_types_setup
USE m_types_dos
USE m_types_cdnval, ONLY: t_eigVecCoeffs
USE m_types_denCoeffsOffdiag
USE m_rotdenmat USE m_rotdenmat
USE m_types
IMPLICIT NONE IMPLICIT NONE
TYPE(t_dimension), INTENT(IN) :: dimension TYPE(t_dimension), INTENT(IN) :: dimension
TYPE(t_input), INTENT(IN) :: input TYPE(t_input), INTENT(IN) :: input
......
cdn_mt/calcDenCoeffs.f90
View file @ df58eb05
...@@ -11,7 +11,8 @@ CONTAINS ...@@ -11,7 +11,8 @@ CONTAINS
SUBROUTINE calcDenCoeffs(atoms,sphhar,sym,we,noccbd,eigVecCoeffs,ispin,denCoeffs) SUBROUTINE calcDenCoeffs(atoms,sphhar,sym,we,noccbd,eigVecCoeffs,ispin,denCoeffs)
USE m_juDFT USE m_juDFT
USE m_types USE m_types_setup
USE m_types_cdnval, ONLY: t_eigVecCoeffs,t_denCoeffs
USE m_rhomt USE m_rhomt
USE m_rhonmt USE m_rhonmt
USE m_rhomtlo USE m_rhomtlo
......
eels/corespec.f90
View file @ df58eb05
...@@ -6,7 +6,7 @@ ...@@ -6,7 +6,7 @@
module m_corespec module m_corespec
USE m_types USE m_types_setup, ONLY: t_coreSpecInput
implicit none implicit none
......
eels/corespec_eval.f90
View file @ df58eb05
...@@ -6,9 +6,11 @@ ...@@ -6,9 +6,11 @@
MODULE m_corespec_eval MODULE m_corespec_eval
USE m_corespec USE m_types_setup
USE m_types USE m_types_usdus
USE m_types_cdnval, ONLY: t_eigVecCoeffs
USE m_constants USE m_constants
USE m_corespec
IMPLICIT NONE IMPLICIT NONE
......
eigen/lodpot.f90
View file @ df58eb05
...@@ -14,10 +14,12 @@ CONTAINS ...@@ -14,10 +14,12 @@ CONTAINS
! !
!********************************************************************* !*********************************************************************
USE m_constants, ONLY : c_light USE m_constants, ONLY : c_light
USE m_types_setup
USE m_types_mpi
USE m_types_enpara
USE m_xmlOutput
USE m_radsra USE m_radsra
USE m_differ USE m_differ
USE m_types
USE m_xmlOutput
IMPLICIT NONE IMPLICIT NONE
TYPE(t_mpi),INTENT(IN) :: mpi TYPE(t_mpi),INTENT(IN) :: mpi
TYPE(t_enpara),INTENT(IN) :: enpara TYPE(t_enpara),INTENT(IN) :: enpara
......
eigen_soc/eigenso.F90
View file @ df58eb05
...@@ -23,10 +23,10 @@ CONTAINS ...@@ -23,10 +23,10 @@ CONTAINS
SUBROUTINE eigenso(eig_id,mpi,DIMENSION,stars,vacuum,atoms,sphhar,& SUBROUTINE eigenso(eig_id,mpi,DIMENSION,stars,vacuum,atoms,sphhar,&
obsolete,sym,cell,noco,input,kpts,oneD,vTot,enpara,results) obsolete,sym,cell,noco,input,kpts,oneD,vTot,enpara,results)
USE m_types
USE m_eig66_io, ONLY : read_eig,write_eig USE m_eig66_io, ONLY : read_eig,write_eig
USE m_spnorb USE m_spnorb
USE m_alineso USE m_alineso
USE m_types
USE m_judft USE m_judft
#ifdef CPP_MPI #ifdef CPP_MPI
USE m_mpi_bc_pot USE m_mpi_bc_pot
......
eigen_soc/ssomat.F90
View file @ df58eb05
...@@ -5,9 +5,6 @@ CONTAINS ...@@ -5,9 +5,6 @@ CONTAINS
SUBROUTINE ssomat(seigvso,theta,phi,eig_id,DIMENSION,atoms,kpts,sym,& SUBROUTINE ssomat(seigvso,theta,phi,eig_id,DIMENSION,atoms,kpts,sym,&
cell,noco, input,mpi, oneD,enpara,v,results ) cell,noco, input,mpi, oneD,enpara,v,results )
USE m_eig66_io
USE m_spnorb
USE m_abcof
USE m_types_mat USE m_types_mat
USE m_types_setup USE m_types_setup
USE m_types_mpi USE m_types_mpi
...@@ -19,6 +16,9 @@ CONTAINS ...@@ -19,6 +16,9 @@ CONTAINS
USE m_types_usdus USE m_types_usdus
USE m_types_lapw USE m_types_lapw
USE m_constants USE m_constants
USE m_eig66_io
USE m_spnorb
USE m_abcof
IMPLICIT NONE IMPLICIT NONE
TYPE(t_mpi),INTENT(IN) :: mpi TYPE(t_mpi),INTENT(IN) :: mpi
......
forcetheorem/dmi.F90
View file @ df58eb05
...@@ -5,8 +5,10 @@ ...@@ -5,8 +5,10 @@
!-------------------------------------------------------------------------------- !--------------------------------------------------------------------------------
MODULE m_types_dmi MODULE m_types_dmi
USE m_judft
USE m_types
USE m_types_forcetheo USE m_types_forcetheo
USE m_judft
TYPE,EXTENDS(t_forcetheo) :: t_forcetheo_dmi TYPE,EXTENDS(t_forcetheo) :: t_forcetheo_dmi
INTEGER :: q_done INTEGER :: q_done
REAL,ALLOCATABLE:: qvec(:,:) REAL,ALLOCATABLE:: qvec(:,:)
......
forcetheorem/jij.F90
View file @ df58eb05
...@@ -5,8 +5,10 @@ ...@@ -5,8 +5,10 @@
!-------------------------------------------------------------------------------- !--------------------------------------------------------------------------------
MODULE m_types_jij MODULE m_types_jij
USE m_judft
USE m_types
USE m_types_forcetheo USE m_types_forcetheo
USE m_judft
TYPE,EXTENDS(t_forcetheo) :: t_forcetheo_jij TYPE,EXTENDS(t_forcetheo) :: t_forcetheo_jij
INTEGER :: loopindex,no_loops INTEGER :: loopindex,no_loops
INTEGER,ALLOCATABLE :: q_index(:),iatom(:),jatom(:) INTEGER,ALLOCATABLE :: q_index(:),iatom(:),jatom(:)
......
forcetheorem/mae.F90
View file @ df58eb05
...@@ -5,8 +5,9 @@ ...@@ -5,8 +5,9 @@
!-------------------------------------------------------------------------------- !--------------------------------------------------------------------------------
MODULE m_types_mae MODULE m_types_mae
USE m_judft USE m_types
USE m_types_forcetheo USE m_types_forcetheo
USE m_judft
TYPE,EXTENDS(t_forcetheo) :: t_forcetheo_mae TYPE,EXTENDS(t_forcetheo) :: t_forcetheo_mae
INTEGER :: directions_done INTEGER :: directions_done
REAL,ALLOCATABLE:: theta(:) REAL,ALLOCATABLE:: theta(:)
......
forcetheorem/ssdisp.F90
View file @ df58eb05
...@@ -5,8 +5,10 @@ ...@@ -5,8 +5,10 @@
!-------------------------------------------------------------------------------- !--------------------------------------------------------------------------------
MODULE m_types_ssdisp MODULE m_types_ssdisp
USE m_judft
USE m_types
USE m_types_forcetheo USE m_types_forcetheo
USE m_judft
TYPE,EXTENDS(t_forcetheo) :: t_forcetheo_ssdisp TYPE,EXTENDS(t_forcetheo) :: t_forcetheo_ssdisp
INTEGER :: q_done INTEGER :: q_done
REAL,ALLOCATABLE:: qvec(:,:) REAL,ALLOCATABLE:: qvec(:,:)
......
hybrid/subvxc.F90
View file @ df58eb05
...@@ -12,6 +12,8 @@ CONTAINS ...@@ -12,6 +12,8 @@ CONTAINS
cell,sphhar,stars,xcpot,mpi,oneD,hmat,vx) cell,sphhar,stars,xcpot,mpi,oneD,hmat,vx)
USE m_types
USE m_judft
USE m_intgr, ONLY : intgr3 USE m_intgr, ONLY : intgr3
USE m_constants USE m_constants
USE m_gaunt, ONLY : gaunt1 USE m_gaunt, ONLY : gaunt1
...@@ -20,7 +22,6 @@ CONTAINS ...@@ -20,7 +22,6 @@ CONTAINS
USE m_radflo USE m_radflo
USE m_radfun USE m_radfun
USE m_abcof3 USE m_abcof3
USE m_types
IMPLICIT NONE IMPLICIT NONE
...@@ -85,7 +86,9 @@ CONTAINS ...@@ -85,7 +86,9 @@ CONTAINS
COMPLEX :: carr(hybrid%maxlmindx,DIMENSION%nvd),carr1(DIMENSION%nvd,DIMENSION%nvd) COMPLEX :: carr(hybrid%maxlmindx,DIMENSION%nvd),carr1(DIMENSION%nvd,DIMENSION%nvd)
COMPLEX ,ALLOCATABLE :: ahlp(:,:,:),bhlp(:,:,:) COMPLEX ,ALLOCATABLE :: ahlp(:,:,:),bhlp(:,:,:)
COMPLEX, ALLOCATABLE :: bascof(:,:,:) COMPLEX, ALLOCATABLE :: bascof(:,:,:)
#ifndef CPP_OLDINTEL
COMPLEX :: bascof_lo(3,-atoms%llod:atoms%llod,4*atoms%llod+2,atoms%nlod, atoms%nat) COMPLEX :: bascof_lo(3,-atoms%llod:atoms%llod,4*atoms%llod+2,atoms%nlod, atoms%nat)
#endif
CALL timestart("subvxc") CALL timestart("subvxc")
vxc=0 vxc=0
...@@ -132,9 +135,9 @@ CONTAINS ...@@ -132,9 +135,9 @@ CONTAINS
! Calculate bascof ! Calculate bascof
ALLOCATE(ahlp(DIMENSION%nvd,0:DIMENSION%lmd,atoms%nat),bhlp(DIMENSION%nvd,0:DIMENSION%lmd,atoms%nat),stat=ok) ALLOCATE(ahlp(DIMENSION%nvd,0:DIMENSION%lmd,atoms%nat),bhlp(DIMENSION%nvd,0:DIMENSION%lmd,atoms%nat),stat=ok)
IF(ok.NE.0) STOP 'subvxc: error in allocation of ahlp/bhlp' IF(ok.NE.0) STOP 'subvxc: error in allocation of ahlp/bhlp'
#ifndef CPP_OLDINTEL
CALL abcof3(input,atoms,sym,jsp,cell,bk,lapw,usdus,oneD,ahlp,bhlp,bascof_lo) CALL abcof3(input,atoms,sym,jsp,cell,bk,lapw,usdus,oneD,ahlp,bhlp,bascof_lo)
#endif
ALLOCATE(bascof(DIMENSION%nvd,2*(DIMENSION%lmd+1),atoms%nat), stat=ok) ALLOCATE(bascof(DIMENSION%nvd,2*(DIMENSION%lmd+1),atoms%nat), stat=ok)
IF(ok.NE.0) STOP 'subvxc: error in allocation of bascof' IF(ok.NE.0) STOP 'subvxc: error in allocation of bascof'
...@@ -346,6 +349,9 @@ CONTAINS ...@@ -346,6 +349,9 @@ CONTAINS
IF(atoms%invsat(iatom).EQ.1) invsfct = 2 IF(atoms%invsat(iatom).EQ.1) invsfct = 2
DO ilo = 1, atoms%nlo(itype) DO ilo = 1, atoms%nlo(itype)
#ifdef CPP_OLDINTEL
CALL judft_error ("no LOs & hybrid with old intel compiler!",calledby="subvxc.F90")
#else
l1 = atoms%llo(ilo,itype) l1 = atoms%llo(ilo,itype)
DO ikvec = 1, invsfct*(2*l1+1) DO ikvec = 1, invsfct*(2*l1+1)
DO m1 = -l1, l1 DO m1 = -l1, l1
...@@ -477,6 +483,7 @@ CONTAINS ...@@ -477,6 +483,7 @@ CONTAINS
icentry = ic icentry = ic
END DO !ikvec END DO !ikvec
ikvecat = ikvecat + invsfct*(2*l1+1) ikvecat = ikvecat + invsfct*(2*l1+1)
#endif
END DO ! ilo END DO ! ilo
ikvecprevat = ikvecprevat + ikvecat ikvecprevat = ikvecprevat + ikvecat
ikvecat = 0 ikvecat = 0
......
init/old_inp/fleur_init_old.F90
View file @ df58eb05
...@@ -11,15 +11,17 @@ CONTAINS ...@@ -11,15 +11,17 @@ CONTAINS
input,DIMENSION,atoms,sphhar,cell,stars,sym,noco,vacuum,forcetheo,& input,DIMENSION,atoms,sphhar,cell,stars,sym,noco,vacuum,forcetheo,&
sliceplot,banddos,obsolete,enpara,xcpot,kpts,hybrid,& sliceplot,banddos,obsolete,enpara,xcpot,kpts,hybrid,&
oneD,coreSpecInput,l_opti) oneD,coreSpecInput,l_opti)
USE m_judft
USE m_types USE m_types
USE m_judft
USE m_dimens USE m_dimens
USE m_inped USE m_inped
USE m_setup USE m_setup
USE m_constants USE m_constants
USE m_winpXML USE m_winpXML
#ifdef CPP_MPI #ifdef CPP_MPI
#ifndef CPP_OLDINTEL
USE m_mpi_dist_forcetheorem USE m_mpi_dist_forcetheorem
#endif
#endif #endif
IMPLICIT NONE IMPLICIT NONE
...@@ -191,8 +193,9 @@ CONTAINS ...@@ -191,8 +193,9 @@ CONTAINS
CALL MPI_BCAST(namex,4,MPI_CHARACTER,0,mpi%mpi_comm,ierr) CALL MPI_BCAST(namex,4,MPI_CHARACTER,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(l_krla,1,MPI_LOGICAL,0,mpi%mpi_comm,ierr) CALL MPI_BCAST(l_krla,1,MPI_LOGICAL,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(atoms%ntype,1,MPI_INTEGER,0,mpi%mpi_comm,ierr) CALL MPI_BCAST(atoms%ntype,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
#ifndef CPP_OLDINTEL
CALL mpi_dist_forcetheorem(mpi,forcetheo) CALL mpi_dist_forcetheorem(mpi,forcetheo)
#endif
#endif #endif
IF (mpi%irank.NE.0) THEN IF (mpi%irank.NE.0) THEN
CALL xcpot%init(namex,l_krla,atoms%ntype) CALL xcpot%init(namex,l_krla,atoms%ntype)
......
inpgen/set_inp.f90
View file @ df58eb05
...@@ -19,8 +19,8 @@ ...@@ -19,8 +19,8 @@
& atomTypeSpecies,speciesRepAtomType,numSpecies,& & atomTypeSpecies,speciesRepAtomType,numSpecies,&
& a1,a2,a3) & a1,a2,a3)
USE iso_c_binding
USE m_types USE m_types
USE iso_c_binding
USE m_chkmt USE m_chkmt
USE m_constants USE m_constants
USE m_atominput USE m_atominput
......
main/cdngen.F90
View file @ df58eb05
...@@ -5,7 +5,6 @@ ...@@ -5,7 +5,6 @@
!-------------------------------------------------------------------------------- !--------------------------------------------------------------------------------
MODULE m_cdngen MODULE m_cdngen
USE m_juDFT
CONTAINS CONTAINS
...@@ -22,6 +21,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,& ...@@ -22,6 +21,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
USE m_types USE m_types
USE m_constants USE m_constants
USE m_juDFT
USE m_prpqfftmap USE m_prpqfftmap
USE m_cdnval USE m_cdnval
USE m_cdn_io USE m_cdn_io
......
main/fleur_init.F90
View file @ df58eb05
...@@ -10,9 +10,9 @@ ...@@ -10,9 +10,9 @@
input,field,DIMENSION,atoms,sphhar,cell,stars,sym,noco,vacuum,forcetheo,& input,field,DIMENSION,atoms,sphhar,cell,stars,sym,noco,vacuum,forcetheo,&
sliceplot,banddos,obsolete,enpara,xcpot,results,kpts,hybrid,& sliceplot,banddos,obsolete,enpara,xcpot,results,kpts,hybrid,&
oneD,coreSpecInput,wann,l_opti) oneD,coreSpecInput,wann,l_opti)
USE m_types
USE m_judft USE m_judft
USE m_juDFT_init USE m_juDFT_init
USE m_types
USE m_init_wannier_defaults USE m_init_wannier_defaults
USE m_rinpXML USE m_rinpXML
USE m_postprocessInput USE m_postprocessInput
...@@ -37,8 +37,10 @@ ...@@ -37,8 +37,10 @@
#ifdef CPP_MPI #ifdef CPP_MPI
USE m_mpi_bc_all, ONLY : mpi_bc_all USE m_mpi_bc_all, ONLY : mpi_bc_all
#ifndef CPP_OLDINTEL
USE m_mpi_dist_forcetheorem USE m_mpi_dist_forcetheorem
#endif #endif
#endif
#ifdef CPP_HDF #ifdef CPP_HDF
USE m_hdf_tools USE m_hdf_tools
#endif #endif
...@@ -206,7 +208,9 @@ ...@@ -206,7 +208,9 @@
CALL initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,& CALL initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,&
DIMENSION,cell,sym,xcpot,noco,oneD,hybrid,& DIMENSION,cell,sym,xcpot,noco,oneD,hybrid,&
kpts,enpara,sphhar,mpi,obsolete) kpts,enpara,sphhar,mpi,obsolete)
#ifndef CPP_OLDINTEL
CALL mpi_dist_forcetheorem(mpi,forcetheo) CALL mpi_dist_forcetheorem(mpi,forcetheo)
#endif
#endif #endif
ELSE ! else branch of "IF (input%l_inpXML) THEN" ELSE ! else branch of "IF (input%l_inpXML) THEN"
......
main/vgen.F90
View file @ df58eb05
...@@ -22,12 +22,12 @@ CONTAINS ...@@ -22,12 +22,12 @@ CONTAINS
SUBROUTINE vgen(hybrid,field,input,xcpot,DIMENSION,atoms,sphhar,stars,vacuum,sym,& SUBROUTINE vgen(hybrid,field,input,xcpot,DIMENSION,atoms,sphhar,stars,vacuum,sym,&
obsolete,cell,oneD,sliceplot,mpi,results,noco,den,vTot,vx,vCoul) obsolete,cell,oneD,sliceplot,mpi,results,noco,den,vTot,vx,vCoul)
USE m_types
USE m_rotate_int_den_to_local USE m_rotate_int_den_to_local
USE m_bfield USE m_bfield
USE m_vgen_coulomb USE m_vgen_coulomb
USE m_vgen_xcpot USE m_vgen_xcpot
USE m_vgen_finalize USE m_vgen_finalize
USE m_types
#ifdef CPP_MPI #ifdef CPP_MPI
USE m_mpi_bc_potden USE m_mpi_bc_potden
#endif #endif
...@@ -64,7 +64,11 @@ CONTAINS ...@@ -64,7 +64,11 @@ CONTAINS
CALL vCoul%resetPotDen() CALL vCoul%resetPotDen()
CALL vx%resetPotDen() CALL vx%resetPotDen()
ALLOCATE(vx%pw_w,mold=vTot%pw) ALLOCATE(vx%pw_w,mold=vTot%pw)
#ifndef CPP_OLDINTEL
ALLOCATE(vTot%pw_w,mold=vTot%pw) ALLOCATE(vTot%pw_w,mold=vTot%pw)
#else
ALLOCATE( vTot%pw_w(size(vTot%pw,1),size(vTot%pw,2)) )
#endif
ALLOCATE(vCoul%pw_w(SIZE(den%pw,1),1)) ALLOCATE(vCoul%pw_w(SIZE(den%pw,1),1))
CALL workDen%init(stars,atoms,sphhar,vacuum,input%jspins,noco%l_noco,0) CALL workDen%init(stars,atoms,sphhar,vacuum,input%jspins,noco%l_noco,0)
......
mpi/mpi_dist_forcetheorem.F90
View file @ df58eb05
...@@ -6,8 +6,10 @@ ...@@ -6,8 +6,10 @@
MODULE m_mpi_dist_forcetheorem MODULE m_mpi_dist_forcetheorem
CONTAINS CONTAINS
#ifndef CPP_OLDINTEL
SUBROUTINE mpi_dist_forcetheorem(mpi,forcetheo) SUBROUTINE mpi_dist_forcetheorem(mpi,forcetheo)
USE m_types USE m_types_mpi
USE m_types_forcetheo, ONLY: t_forcetheo
USE m_types_forcetheo_extended USE m_types_forcetheo_extended
IMPLICIT NONE IMPLICIT NONE
TYPE(t_mpi),INTENT(in)::mpi TYPE(t_mpi),INTENT(in)::mpi
...@@ -43,4 +45,7 @@ CONTAINS ...@@ -43,4 +45,7 @@ CONTAINS
END SELECT END SELECT
#endif #endif
END SUBROUTINE mpi_dist_forcetheorem END SUBROUTINE mpi_dist_forcetheorem
#else
#endif
END MODULE m_mpi_dist_forcetheorem END MODULE m_mpi_dist_forcetheorem
rdmft/rdmft.F90
View file @ df58eb05
...@@ -14,6 +14,7 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di ...@@ -14,6 +14,7 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di
USE m_types USE m_types
USE m_juDFT USE m_juDFT
USE m_constants USE m_constants
#ifndef CPP_OLDINTEL
USE m_cdnval USE m_cdnval
USE m_cdn_io USE m_cdn_io
USE m_cdncore USE m_cdncore
...@@ -23,6 +24,7 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di ...@@ -23,6 +24,7 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di
USE m_intnv USE m_intnv
#ifdef CPP_MPI #ifdef CPP_MPI
USE m_mpi_bc_potden USE m_mpi_bc_potden
#endif
#endif #endif
IMPLICIT NONE IMPLICIT NONE
...@@ -47,6 +49,7 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di ...@@ -47,6 +49,7 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di
INTEGER, INTENT(IN) :: eig_id INTEGER, INTENT(IN) :: eig_id
#ifndef CPP_OLDINTEL
TYPE(t_cdnvalJob) :: cdnvalJob TYPE(t_cdnvalJob) :: cdnvalJob
TYPE(t_potden) :: singleStateDen, overallDen, overallVCoul TYPE(t_potden) :: singleStateDen, overallDen, overallVCoul
TYPE(t_regionCharges) :: regCharges TYPE(t_regionCharges) :: regCharges
...@@ -59,9 +62,11 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di ...@@ -59,9 +62,11 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di
REAL, ALLOCATABLE :: overallVCoulSSDen(:,:,:) REAL, ALLOCATABLE :: overallVCoulSSDen(:,:,:)
REAL, ALLOCATABLE :: vTotSSDen(:,:,:) REAL, ALLOCATABLE :: vTotSSDen(:,:,:)
#endif
CALL juDFT_error('rdmft not yet implemented!', calledby = 'rdmft') CALL juDFT_error('rdmft not yet implemented!', calledby = 'rdmft')
#ifndef CPP_OLDINTEL
! General initializations ! General initializations
ALLOCATE(overallVCoulSSDen(MAXVAL(results%neig(1:kpts%nkpt,1:input%jspins)),kpts%nkpt,input%jspins)) ALLOCATE(overallVCoulSSDen(MAXVAL(results%neig(1:kpts%nkpt,1:input%jspins)),kpts%nkpt,input%jspins))
ALLOCATE(vTotSSDen(MAXVAL(results%neig(1:kpts%nkpt,1:input%jspins)),kpts%nkpt,input%jspins)) ALLOCATE(vTotSSDen(MAXVAL(results%neig(1:kpts%nkpt,1:input%jspins)),kpts%nkpt,input%jspins))
...@@ -201,7 +206,7 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di ...@@ -201,7 +206,7 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di
! Calculate final overall density ! Calculate final overall density
! Calculate total energy ! Calculate total energy
#endif
END SUBROUTINE rdmft END SUBROUTINE rdmft
END MODULE m_rdmft END MODULE m_rdmft
types/types_cdnval.f90
View file @ df58eb05
...@@ -447,9 +447,9 @@ END SUBROUTINE orbcomp_init ...@@ -447,9 +447,9 @@ END SUBROUTINE orbcomp_init
SUBROUTINE cdnvalJob_init(thisCdnvalJob,mpi,input,kpts,noco,results,jspin,sliceplot,banddos) SUBROUTINE cdnvalJob_init(thisCdnvalJob,mpi,input,kpts,noco,results,jspin,sliceplot,banddos)
USE m_types_mpi
USE m_types_setup USE m_types_setup
USE m_types_kpts USE m_types_kpts
USE m_types_mpi
USE m_types_misc USE m_types_misc
IMPLICIT NONE IMPLICIT NONE
......
types/types_denCoeffsOffdiag.f90
View file @ df58eb05
...@@ -197,7 +197,7 @@ END SUBROUTINE addRadFunScalarProducts ...@@ -197,7 +197,7 @@ END SUBROUTINE addRadFunScalarProducts
SUBROUTINE calcCoefficients(thisDenCoeffsOffdiag,atoms,sphhar,sym,eigVecCoeffs,we,noccbd) SUBROUTINE calcCoefficients(thisDenCoeffsOffdiag,atoms,sphhar,sym,eigVecCoeffs,we,noccbd)
USE m_types_setup USE m_types_setup