Commit 806bf5e6 authored by Daniel Wortmann's avatar Daniel Wortmann

Started to add LICENSE info to FLEUR

parent 42499c71
The MIT License (MIT)
Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"),
to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute,
sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS
IN THE SOFTWARE.
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_cdngen MODULE m_cdngen
use m_juDFT use m_juDFT
CONTAINS CONTAINS
...@@ -6,16 +11,9 @@ ...@@ -6,16 +11,9 @@
enpara, cell, noco,jij, results, oneD) enpara, cell, noco,jij, results, oneD)
! !
! ***************************************************** ! *****************************************************
! flapw7 charge density generator ! Charge density generator
! c.l.fu ! calls cdnval to generate the valence charge and the
! correction for nwd>1: semic must be set false for nw=nwd ! core routines for the core contribution
! furthermore ch.d. arrays initialized to zero INSIDE nw
! loop; only last window stored; shift do 10
! aug 90; r.p.
! modifications for slicing by r.p. and h.e. (1/91)
! error in reading 66 for spin-polarized case:
! read(66) nkpt was read for jspin>1 also
! Corrected mai 93 r.p.
! ***************************************************** ! *****************************************************
! !
USE m_constants, ONLY : pi_const,sfp_const USE m_constants, ONLY : pi_const,sfp_const
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_fleur MODULE m_fleur
IMPLICIT NONE IMPLICIT NONE
CONTAINS CONTAINS
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_fleur_init MODULE m_fleur_init
IMPLICIT NONE IMPLICIT NONE
CONTAINS CONTAINS
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_fleur_jobs MODULE m_fleur_jobs
USE m_juDFT USE m_juDFT
IMPLICIT NONE IMPLICIT NONE
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_mix MODULE m_mix
USE m_juDFT USE m_juDFT
!************************************************************************* !*************************************************************************
!**** mixing of charge densities: **** ! mixing of charge densities or potentials:
!**** IMIX= 0 : linear mixing **** ! IMIX= 0 : linear mixing
!**** IMIX = 3 : BROYDEN'S FIRST METHOD **** ! IMIX = 3 : BROYDEN'S FIRST METHOD
!**** IMIX = 5 : BROYDEN'S SECOND METHOD **** ! IMIX = 5 : BROYDEN'S SECOND METHOD
!**** IMIX = 7 : GENERALIZED ANDERSEN METHOD **** ! IMIX = 7 : GENERALIZED ANDERSEN METHOD
!**** implementation to flapw7 ..... R.Pentcheva, D.Vogtenhuber ****
!************************************************************************ !************************************************************************
CONTAINS CONTAINS
SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym, cell, it, noco, oneD,hybrid) SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym, cell, it, noco, oneD,hybrid)
......
MODULE m_optional !--------------------------------------------------------------------------------
use m_juDFT ! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
CONTAINS ! This file is part of FLEUR and available as free software under the conditions
SUBROUTINE optional(& ! of the MIT license as expressed in the LICENSE file in more detail.
& mpi,& !--------------------------------------------------------------------------------
& atoms,sphhar,vacuum,dimension,& MODULE m_optional
& stars,input,sym,& USE m_juDFT
& cell,& CONTAINS
& sliceplot,obsolete,& SUBROUTINE OPTIONAL(mpi, atoms,sphhar,vacuum,DIMENSION,&
& xcpot,& stars,input,sym, cell, sliceplot,obsolete, xcpot, noco, oneD)
& noco,& !
& oneD) !----------------------------------------
! ! this routine is called by: fleur.F90
!---------------------------------------- !
! this routine is called by: fleur.F ! optional --+-- plot -+- loddop
! ! | +- outcdn -+- cotra0
! optional --+-- plot -+- loddop ! | +- cotra1
! | +- outcdn -+- cotra0 ! | +- starf2 -- spgrot
! | +- cotra1 ! | +- starf3
! | +- starf2 -- spgrot ! | +- ylm3
! | +- starf3 ! +-- stden -+- atom2 -+- setcor
! | +- ylm3 ! | | +- stpot1
! +-- stden -+- atom2 -+- setcor ! | | +- differ -+- inwint
! | | +- stpot1 ! | | | +- outint
! | | +- differ -+- inwint ! | | +- vxcall (-> see vgen.F) or:
! | | | +- outint ! | | +- potl0 -+- grdchlh
! | | +- vxcall (-> see vgen.F) or: ! | | | +- mkgl0
! | | +- potl0 -+- grdchlh ! | | | +- vxcallg (-> see vgen.F)
! | | | +- mkgl0 ! | | +- intgr1
! | | | +- vxcallg (-> see vgen.F) ! | +- cdnovlp -+- spgrot
! | | +- intgr1 ! | | +- rcerf --wofz
! | +- cdnovlp -+- spgrot ! | | +- diflgr
! | | +- rcerf --wofz ! | | +- qpw_to_nmt -+- phasy1 -+- spgrot
! | | +- diflgr ! | | | +- ylm3
! | | +- qpw_to_nmt -+- phasy1 -+- spgrot ! | | +- sphbes
! | | | +- ylm3 ! | +- qfix -- cdntot -+- intgr3
! | | +- sphbes ! | | +- qsf
! | +- qfix -- cdntot -+- intgr3 ! | | +- pwint -- spgrot
! | | +- qsf ! | +- wrtdop
! | | +- pwint -- spgrot ! | +- points -- qranf
! | +- wrtdop ! | +- sphpts -- qranf
! | +- points -- qranf ! | +- checkdop -+- starf3
! | +- sphpts -- qranf ! | +- cotra0
! | +- checkdop -+- starf3 ! | +- starf2 -- spgrot
! | +- cotra0 ! | +- fitchk
! | +- starf2 -- spgrot ! | +- cotra1
! | +- fitchk ! | +- ylm3
! | +- cotra1 ! +-- cdnsp -+- loddop
! | +- ylm3 ! | +- wrtdop
! +-- cdnsp -+- loddop ! | +- intgr3
! | +- wrtdop ! +-- flipcdn -+- loddop
! | +- intgr3 ! | +- wrtdop
! +-- flipcdn -+- loddop ! +-- f2u -- wrtdop
! | +- wrtdop ! +-- u2f -- loddop
! +-- f2u -- wrtdop ! +-- bmt -+- loddop
! +-- u2f -- loddop ! +- wrtdop
! +-- bmt -+- loddop !----------------------------------------
! +- wrtdop
!----------------------------------------
USE m_bmt USE m_bmt
USE m_plotdop USE m_plotdop
USE m_stden USE m_stden
...@@ -66,8 +64,8 @@ ...@@ -66,8 +64,8 @@
USE m_u2f USE m_u2f
USE m_types USE m_types
IMPLICIT NONE IMPLICIT NONE
! .. ! ..
! .. Scalar Arguments .. ! .. Scalar Arguments ..
TYPE(t_mpi),INTENT(IN) :: mpi TYPE(t_mpi),INTENT(IN) :: mpi
TYPE(t_atoms),INTENT(IN) :: atoms TYPE(t_atoms),INTENT(IN) :: atoms
...@@ -83,15 +81,15 @@ ...@@ -83,15 +81,15 @@
TYPE(t_cell),INTENT(IN) :: cell TYPE(t_cell),INTENT(IN) :: cell
TYPE(t_xcpot),INTENT(IN) :: xcpot TYPE(t_xcpot),INTENT(IN) :: xcpot
TYPE(t_sliceplot),INTENT(IN):: sliceplot TYPE(t_sliceplot),INTENT(IN):: sliceplot
! .. ! ..
! .. Local Scalars .. ! .. Local Scalars ..
INTEGER :: it INTEGER :: it
CHARACTER*10 :: cdnfname CHARACTER*10 :: cdnfname
! .. ! ..
it = 1 it = 1
IF (mpi%irank == 0) THEN IF (mpi%irank == 0) THEN
10 IF (sliceplot%plpot) input%score = .false. 10 IF (sliceplot%plpot) input%score = .FALSE.
IF (sliceplot%iplot) THEN IF (sliceplot%iplot) THEN
CALL timestart("Plotting") CALL timestart("Plotting")
IF (input%strho) CALL juDFT_error("strho = T and iplot=T",calledby& IF (input%strho) CALL juDFT_error("strho = T and iplot=T",calledby&
...@@ -131,48 +129,48 @@ ...@@ -131,48 +129,48 @@
CALL timestop("Plotting") CALL timestop("Plotting")
END IF END IF
ENDIF ! mpi%irank == 0 ENDIF ! mpi%irank == 0
! !
! --->generate starting charge density ! --->generate starting charge density
! !
IF (input%strho) THEN IF (input%strho) THEN
input%total = .false. input%total = .FALSE.
! !
CALL timestart("generation of start-density") CALL timestart("generation of start-density")
CALL stden(mpi,& CALL stden(mpi,&
& sphhar,stars,atoms,sym,& & sphhar,stars,atoms,sym,&
& dimension,vacuum,& & DIMENSION,vacuum,&
& input,& & input,&
& cell,& & cell,&
& xcpot,& & xcpot,&
& obsolete,& & obsolete,&
& oneD) & oneD)
! !
CALL timestart("generation of start-density") CALL timestart("generation of start-density")
END IF END IF
IF (mpi%irank == 0) THEN IF (mpi%irank == 0) THEN
! !
! --->generate spin polarized charge density ! --->generate spin polarized charge density
! !
call timestart("optional: spin polarized density") CALL timestart("optional: spin polarized density")
IF (input%swsp) THEN IF (input%swsp) THEN
CALL cdnsp(& CALL cdnsp(&
& atoms,input,vacuum,sphhar,& & atoms,input,vacuum,sphhar,&
& stars,& & stars,&
& sym,& & sym,&
& cell,dimension) & cell,DIMENSION)
! !
call timestop("optional: spin polarized density") CALL timestop("optional: spin polarized density")
END IF END IF
! !
! --->flip magnetic moments ! --->flip magnetic moments
! !
IF (input%lflip) THEN IF (input%lflip) THEN
CALL timestart('optional: flip magnetic moments') CALL timestart('optional: flip magnetic moments')
CALL flipcdn(& CALL flipcdn(&
& atoms,input,vacuum,sphhar,& & atoms,input,vacuum,sphhar,&
& stars,sym,cell,noco%l_noco) & stars,sym,cell,noco%l_noco)
! !
CALL timestop('optional: flip magnetic moments') CALL timestop('optional: flip magnetic moments')
END IF END IF
...@@ -182,7 +180,7 @@ ...@@ -182,7 +180,7 @@
CALL u2f(& CALL u2f(&
& stars,input,atoms,sphhar,vacuum,& & stars,input,atoms,sphhar,vacuum,&
& cell,sym,noco%l_noco) & cell,sym,noco%l_noco)
! !
CALL timestop('optional: conversion to formatted') CALL timestop('optional: conversion to formatted')
ENDIF ENDIF
...@@ -192,7 +190,7 @@ ...@@ -192,7 +190,7 @@
CALL f2u(& CALL f2u(&
& stars,input,atoms,sphhar,vacuum,& & stars,input,atoms,sphhar,vacuum,&
& cell,sym,noco%l_noco) & cell,sym,noco%l_noco)
! !
CALL timestop('optional: conversion to unformatted') CALL timestop('optional: conversion to unformatted')
ENDIF ENDIF
...@@ -204,5 +202,5 @@ ...@@ -204,5 +202,5 @@
ENDIF ! mpi%irank == 0 ENDIF ! mpi%irank == 0
END SUBROUTINE optional END SUBROUTINE OPTIONAL
END MODULE m_optional END MODULE m_optional
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_totale MODULE m_totale
CONTAINS CONTAINS
SUBROUTINE totale(atoms,sphhar,stars,vacuum, & SUBROUTINE totale(atoms,sphhar,stars,vacuum, &
sym,input,noco,cell,oneD, xcpot,hybrid, it,results) sym,input,noco,cell,oneD, xcpot,hybrid, it,results)
! !
! *************************************************** ! ***************************************************
! subroutine calculates the total energy of the slab ! subroutine calculates the total energy
! c.l.fu
! *************************************************** ! ***************************************************
! single particle energies ! single particle energies
! SEIGC sum of the eigenvalues of the core states ! SEIGC sum of the eigenvalues of the core states
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_vgen MODULE m_vgen
USE m_juDFT USE m_juDFT
CONTAINS CONTAINS
SUBROUTINE vgen(reap,input,xcpot,dimension, atoms,sphhar,stars,& SUBROUTINE vgen(reap,input,xcpot,dimension, atoms,sphhar,stars,&
vacuum,sym, obsolete,cell,oneD,sliceplot,mpi, results,noco) vacuum,sym, obsolete,cell,oneD,sliceplot,mpi, results,noco)
! *********************************************************** ! ***********************************************************
! FLAPW7 film potential generator * ! FLAPW potential generator *
! composed July 1986, revised and tested May 1987 *
! spin-polarized added may 1987 *
! c.l.fu, R. Podloucky *
! *********************************************************** ! ***********************************************************
! calculates the density-potential integrals needed for the ! calculates the density-potential integrals needed for the
! total energy ! total energy
...@@ -15,10 +17,6 @@ CONTAINS ...@@ -15,10 +17,6 @@ CONTAINS
! TE_VEFF: charge density-effective potential integral ! TE_VEFF: charge density-effective potential integral
! TE_EXC : charge density-ex-corr.energy density integral ! TE_EXC : charge density-ex-corr.energy density integral
! *********************************************************** ! ***********************************************************
! VR0 average coulomb potential contributes to the Madelung term
! R.Pentcheva 09.05.96
! ***********************************************************
!
#include"cpp_double.h" #include"cpp_double.h"
USE m_constants USE m_constants
USE m_vmts USE m_vmts
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment