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Finite temperature self-energy #22

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18 changes: 11 additions & 7 deletions src/COMMON/m_inpmodules.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -546,7 +546,7 @@ module potential_inp
! rovr(novrx,0:nphx) - r for overlap shell
! Added by Fer
! Used to correct the excitation energy for chemical shifts
integer ChSh_Type
integer ChSh_Type
integer configtype !KJ 12-2010 : which method for choosing atomic configuration?
double precision corval_emin !KJ 12-2012 defines energy window for search for core-valence separation energy.

Expand All @@ -565,6 +565,7 @@ module potential_inp
integer negrid
INTEGER iscfth ! TS 07/2020
integer nmu ! cja 10/15/20
real*8 custom_chsh
contains

subroutine potential_allocate
Expand Down Expand Up @@ -611,6 +612,8 @@ subroutine potential_write
write(3,20) ChSh_Type
write(3,10) 'ConfigType:'
write(3,20) configtype
WRITE(3,10) 'ChSh (in eV):'
WRITE(3,*) custom_chsh
! Electronic temperature for thermal scf routine
write(3,10) 'Temperature (in eV):'
write(3,*) scf_temperature, scf_thermal_vxc
Expand All @@ -629,8 +632,8 @@ end subroutine potential_write

subroutine potential_read
integer ititle,ip,iph,iovr
call potential_allocate
call potential_init
call potential_allocate
call potential_init
open (file=filename, unit=3, status='old')
read(3,*) ; read(3,*) mpot, nph, ntitle, ihole, ipr1, iafolp, ixc, ispec, iscfxc
read(3,*) ; read(3,*) nmix, nohole, jumprm, inters, nscmt, icoul, lfms1, iunf
Expand All @@ -646,12 +649,13 @@ subroutine potential_read
read(3,*) ; read(3,*) (novr(iph), iph=0,nph)
read(3,*)
do iph = 0, nph
do iovr = 1, novr(iph)
read(3,*) iphovr(iovr, iph), nnovr(iovr,iph), rovr(iovr,iph)
enddo
enddo
do iovr = 1, novr(iph)
read(3,*) iphovr(iovr, iph), nnovr(iovr,iph), rovr(iovr,iph)
enddo
enddo
read(3,*) ; read(3,*) ChSh_Type
read(3,*,end=55) ; read(3,*,end=55) configtype
read(3,*) ; read(3,*) custom_chsh
read(3,*) ; read(3,*) scf_temperature, scf_thermal_vxc
read(3,*) ; read(3,*) iscfth, xntol, nmu
read(3,*) ; read(3,*) negrid, emaxscf
Expand Down
5 changes: 4 additions & 1 deletion src/DEP/xsph.mk
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Expand Up @@ -57,7 +57,9 @@ xsphSRC = \
./TDLDA/ellfun.f90 ./TDLDA/yzktd.f90 ./MATH/conv.f90 \
./TDLDA/kkchi.f90 ./TDLDA/dmscf.f90 ./XSPH/phase.f90 \
./XSPH/phase_h.f90 ./XSPH/wphase.f90 ./XSPH/wrxsph.f90 \
./XSPH/axafs.f90 ./MATH/determ.f90
./XSPH/axafs.f90 ./MATH/determ.f90 \
./EXCH/rgw.f90 ./EXCH/imgw.f90

xsph_MODULESRC = \
./PAR/m_par.f90 ./COMMON/m_constants.f90 ./KSPACE/m_struct.f90 \
./KSPACE/m_controls.f90 ./KSPACE/m_boundaries.f90 ./KSPACE/m_kklist.f90 \
Expand All @@ -73,3 +75,4 @@ xsph_MODULESRC = \
./IOMODS/m_iomod.f90 ./COMMON/m_stkets.f90 ./FMS/m_fms.f90 \
./COMMON/m_t3j.f90 ./SELF/m_SelfEnergy.f90 ./TDLDA/getchi0.f90 \
./COMMON/m_kinds.f90 ./POT/m_mtdp.f90 ./POT/m_atomicpotio.f90

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