Variables-test - Revision history

Conor at 14:19, 31 October 2019

2019-10-31T14:19:06Z

Conor at 13:17, 30 October 2019

2019-10-30T13:17:43Z

← Older revision		Revision as of 13:17, 30 October 2019
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	===All Variables (alphabetical order)===		===All Variables (alphabetical order)===
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	{{var12\|LifeTrCG\|\|\|\|\|Need -l option}}		{{var12\|LifeTrCG\|\|\|\|\|Need -l option}}
	<span id=GfnQPdb></span>		<span id=GfnQPdb></span>
	{{var10\|GfnQPdb\|XfnQPdb}}		{{var10\|GfnQPdb\|<code>[[Variables#XfnQPdb\|XfnQPdb]]</code>}}
	<span id=GfnQP_N></span>		<span id=GfnQP_N></span>
	{{var10\|GfnQP_N\|XfnQP_N}}		{{var10\|GfnQP_N\|<code>[[Variables#XfnQP_N\|XfnQP_N]]</code>}}
	<span id=GfnQP_E></span>		<span id=GfnQP_E></span>
	{{var10\|GfnQP_E\|XfnQP_E}}		{{var10\|GfnQP_E\|<code>[[Variables#XfnQP_E\|XfnQP_E]]</code>}}
	<span id=GfnQP_Z></span>		<span id=GfnQP_Z></span>
	{{var10\|GfnQP_Z\|XfnQP_Z}}		{{var10\|GfnQP_Z\|<code>[[Variables#XfnQP_Z\|XfnQP_Z]]</code>}}
	<span id=GfnQP_Wv_E></span>		<span id=GfnQP_Wv_E></span>
	{{var10\|GfnQP_Wv_E\|XfnQP_Wv_E}}		{{var10\|GfnQP_Wv_E\|<code>[[Variables#XfnQP_Wv_E\|XfnQP_Wv_E]]</code>}}
	<span id=GfnQP_Wv></span>		<span id=GfnQP_Wv></span>
	{{var10\|GfnQP_Wv\|XfnQP_Wv}}		{{var10\|GfnQP_Wv\|<code>[[Variables#XfnQP_Wv\|XfnQP_Wv]]</code>}}
	<span id=GfnQP_Wv_dos></span>		<span id=GfnQP_Wv_dos></span>
	{{var10\|GfnQP_Wv_dos\|XfnQP_Wv_dos}}		{{var10\|GfnQP_Wv_dos\|<code>[[Variables#XfnQP_Wv_dos\|XfnQP_Wv_dos]]</code>}}
	<span id=GfnQP_Wc_E></span>		<span id=GfnQP_Wc_E></span>
	{{var10\|GfnQP_Wc_E\|XfnQP_Wc_E}}		{{var10\|GfnQP_Wc_E\|<code>[[Variables#XfnQP_Wc_E\|XfnQP_Wc_E]]</code>}}
	<span id=GfnQP_Wc></span>		<span id=GfnQP_Wc></span>
	{{var10\|GfnQP_Wc\|XfnQP_Wc}}		{{var10\|GfnQP_Wc\|<code>[[Variables#XfnQP_Wc\|XfnQP_Wc]]</code>}}
	<span id=GfnQP_Wc_dos></span>		<span id=GfnQP_Wc_dos></span>
	{{var10\|GfnQP_Wc_dos\|XfnQP_Wc_dos}}		{{var10\|GfnQP_Wc_dos\|<code>[[Variables#XfnQP_Wc_dos\|XfnQP_Wc_dos]]</code>}}
	<span id=GTermKind></span>		<span id=GTermKind></span>
	{{var11\|GTermKind\|None\|String\|qp\|Type of terminator to accelarate onvergence with respect empty states\|Default is "none", possible options are "BG" for the Bruneval-Gonze terminator. See BG[1]}}		{{var11\|GTermKind\|None\|String\|qp\|Type of terminator to accelarate onvergence with respect empty states\|Default is "none", possible options are "BG" for the Bruneval-Gonze terminator. See BG[1]}}
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	{{var12\|PPAPntXp\|Energy\|Real\|\|Plasmon pole Imaginary Energy (Default 1 Ha)\|The self energy in the imaginary axis should be a smooth function so it should not have a strong dependence on this pole energy. Set it at an higher value of the plasmon energy (see EELS spectrum)}}		{{var12\|PPAPntXp\|Energy\|Real\|\|Plasmon pole Imaginary Energy (Default 1 Ha)\|The self energy in the imaginary axis should be a smooth function so it should not have a strong dependence on this pole energy. Set it at an higher value of the plasmon energy (see EELS spectrum)}}
	<span id=BndsRnXp></span>		<span id=BndsRnXp></span>
	{{var10\|BndsRnXp\|BndsRnXd}}		{{var10\|BndsRnXp\|<code>[[Variables#BndsRnXd\|BndsRnXd]]</code>}}
	<span id=EnRngeXp></span>		<span id=EnRngeXp></span>
	{{var10\|EnRngeXp\|EnRngeXd}}		{{var10\|EnRngeXp\|<code>[[Variables#EnRngeXd\|EnRngeXd]]</code>}}
	<span id=DmRngeXp></span>		<span id=DmRngeXp></span>
	{{var10\|DmRngeXp\|DmRngeXd}}		{{var10\|DmRngeXp\|<code>[[Variables#DmRngeXd\|DmRngeXd]]</code>}}
	<span id=ETStpsXp></span>		<span id=ETStpsXp></span>
	{{var10\|ETStpsXp\|ETStpsXd}}		{{var10\|ETStpsXp\|<code>[[Variables#ETStpsXd\|ETStpsXd]]</code>}}
	<span id=LongDrXp></span>		<span id=LongDrXp></span>
	{{var10\|LongDrXp\|LongDrXd}}		{{var10\|LongDrXp\|<code>[[Variables#LongDrXd\|LongDrXd]]</code>}}
	===Optics/chi in G-space===		===Optics/chi in G-space===
	<span id=optics></span>		<span id=optics></span>
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	<span id=XfnQPdb></span>		<span id=XfnQPdb></span>
	{{var11\|XfnQPdb\|\|\|qp\|\|}}		{{var11\|XfnQPdb\|\|\|qp\|\|}}
			::Format: "<what> < <path>/ndb.QP" with <what> = E,W,Z for QP energy correction, QP width and renormalization factor.
			::''See also:'' <code></code>
	<span id=XfnQP_N></span>		<span id=XfnQP_N></span>
	{{var11\|XfnQP_N\|\|\|qp\|\|}}		{{var11\|XfnQP_N\|\|\|qp\|\|}}
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	{{var12\|BSEBands\|None\|Range\|\|Bands range: Specifies the band states from which the electron-hole basis of the BSE kernel is constructed\|Choose few bands close to the Fermi level.}}		{{var12\|BSEBands\|None\|Range\|\|Bands range: Specifies the band states from which the electron-hole basis of the BSE kernel is constructed\|Choose few bands close to the Fermi level.}}
	<span id=KfnQPdb></span>		<span id=KfnQPdb></span>
	{{var10\|KfnQPdb\|XfnQPdb}}		{{var10\|KfnQPdb\|<code>[[Variables#XfnQPdb\|XfnQPdb]]</code>}}
	<span id=KfnQP_N></span>		<span id=KfnQP_N></span>
	{{var10\|KfnQP_N\|XfnQP_N}}		{{var10\|KfnQP_N\|<code>[[Variables#XfnQP_N\|XfnQP_N]]</code>}}
	<span id=KfnQP_E></span>		<span id=KfnQP_E></span>
	{{var10\|KfnQP_E\|XfnQP_E}}		{{var10\|KfnQP_E\|<code>[[Variables#XfnQP_E\|XfnQP_E]]</code>}}
	<span id=KfnQP_Z></span>		<span id=KfnQP_Z></span>
	{{var10\|KfnQP_Z\|XfnQP_Z}}		{{var10\|KfnQP_Z\|<code>[[Variables#XfnQP_Z\|XfnQP_Z]]</code>}}
	<span id=KfnQP_Wv_E></span>		<span id=KfnQP_Wv_E></span>
	{{var10\|KfnQP_Wv_E\|XfnQP_Wv_E}}		{{var10\|KfnQP_Wv_E\|<code>[[Variables#XfnQP_Wv_E\|XfnQP_Wv_E]]</code>}}
	<span id=KfnQP_Wv></span>		<span id=KfnQP_Wv></span>
	{{var10\|KfnQP_Wv\|XfnQP_Wv}}		{{var10\|KfnQP_Wv\|<code>[[Variables#XfnQP_Wv\|XfnQP_Wv]]</code>}}
	<span id=KfnQP_Wv_dos></span>		<span id=KfnQP_Wv_dos></span>
	{{var10\|KfnQP_Wv_dos\|XfnQP_Wv_dos}}		{{var10\|KfnQP_Wv_dos\|<code>[[Variables#XfnQP_Wv_dos\|XfnQP_Wv_dos]]</code>}}
	<span id=KfnQP_Wc_E></span>		<span id=KfnQP_Wc_E></span>
	{{var10\|KfnQP_Wc_E\|XfnQP_Wc_E}}		{{var10\|KfnQP_Wc_E\|<code>[[Variables#XfnQP_Wc_E\|XfnQP_Wc_E]]</code>}}
	<span id=KfnQP_Wc></span>		<span id=KfnQP_Wc></span>
	{{var10\|KfnQP_Wc\|XfnQP_Wc}}		{{var10\|KfnQP_Wc\|<code>[[Variables#XfnQP_Wc\|XfnQP_Wc]]</code>}}
	<span id=KfnQP_Wc_dos></span>		<span id=KfnQP_Wc_dos></span>
	{{var10\|KfnQP_Wc_dos\|XfnQP_Wc_dos}}		{{var10\|KfnQP_Wc_dos\|<code>[[Variables#XfnQP_Wc_dos\|XfnQP_Wc_dos]]</code>}}
	<span id=BoseCut></span>		<span id=BoseCut></span>
	{{var11\|BoseCut\|\|\|gen\|\|}}		{{var11\|BoseCut\|\|\|gen\|\|}}

Conor: Created page with " ===All Variables (alphabetical order)=== `BDmRange` `BEnRange` BEnSteps 2019-10-30T13:12:14Z Created page with " ===All Variables (alphabetical order)=== <code>BDmRange</code> <code>BEnRange</code> <code>BEnSteps</code..." New page ===All Variables (alphabetical order)=== <code>[[Variables#BDmRange|BDmRange]]</code> <code>[[Variables#BEnRange|BEnRange]]</code> <code>[[Variables#BEnSteps|BEnSteps]]</code> <code>[[Variables#BLongDir|BLongDir]]</code> <code>[[Variables#BndsRnXd|BndsRnXd]]</code> <code>[[Variables#BndsRnXp|BndsRnXp]]</code> <code>[[Variables#BoseCut|BoseCut]]</code> <code>[[Variables#BoseTemp|BoseTemp]]</code> <code>[[Variables#BS_CPU|BS_CPU]]</code> <code>[[Variables#BS_nCPU_LinAlg_DIAGO|BS_nCPU_LinAlg_DIAGO]]</code> <code>[[Variables#BS_nCPU_LinAlg_INV|BS_nCPU_LinAlg_INV]]</code> <code>[[Variables#BS_ROLEs|BS_ROLEs]]</code> <code>[[Variables#bse|bse]]</code> <code>[[Variables#BSEBands|BSEBands]]</code> <code>[[Variables#BSEEhEny|BSEEhEny]]</code> <code>[[Variables#BSEmod|BSEmod]]</code> <code>[[Variables#BSENGBlk|BSENGBlk]]</code> <code>[[Variables#BSENGexx|BSENGexx]]</code> <code>[[Variables#BSEPSInvTrs|BSEPSInvTrs]]</code> <code>[[Variables#BSHayTrs|BSHayTrs]]</code> <code>[[Variables#bsk|bsk]]</code> <code>[[Variables#BSKmod|BSKmod]]</code> <code>[[Variables#BSSInvMode|BSSInvMode]]</code> <code>[[Variables#BSSInvPFratio|BSSInvPFratio]]</code> <code>[[Variables#BSSmod|BSSmod]]</code> <code>[[Variables#CGrdSpXd|CGrdSpXd]]</code> <code>[[Variables#chi|chi]]</code> <code>[[Variables#ChiLinAlgMod|ChiLinAlgMod]]</code> <code>[[Variables#Chimod|Chimod]]</code> <code>[[Variables#cohsex|cohsex]]</code> <code>[[Variables#CUTBox|CUTBox]]</code> <code>[[Variables#CUTCol_test|CUTCol_test]]</code> <code>[[Variables#CUTCylLen|CUTCylLen]]</code> <code>[[Variables#CUTGeo|CUTGeo]]</code> <code>[[Variables#CUTRadius|CUTRadius]]</code> <code>[[Variables#CUTwsGvec|CUTwsGvec]]</code> <code>[[Variables#DbGdQsize|DbGdQsize]]</code> <code>[[Variables#DbGdQsize|DbGdQsize]]</code> <code>[[Variables#DBsFRAGpm|DBsFRAGpm]]</code> <code>[[Variables#DBsIOoff|DBsIOoff]]</code> <code>[[Variables#DIP_Threads|DIP_Threads]]</code> <code>[[Variables#DipApproach|DipApproach]]</code> <code>[[Variables#DipApproach|DipApproach]]</code> <code>[[Variables#DipPDirect|DipPDirect]]</code> <code>[[Variables#DipPDirect|DipPDirect]]</code> <code>[[Variables#DmERefXd|DmERefXd]]</code> <code>[[Variables#DmRngeXd|DmRngeXd]]</code> <code>[[Variables#DmRngeXp|DmRngeXp]]</code> <code>[[Variables#DrClassic|DrClassic]]</code> <code>[[Variables#DrudeWBS|DrudeWBS]]</code> <code>[[Variables#DrudeWXd|DrudeWXd]]</code> <code>[[Variables#dScStep|dScStep]]</code> <code>[[Variables#DysSolver|DysSolver]]</code> <code>[[Variables#EhEngyXd|EhEngyXd]]</code> <code>[[Variables#ElecTemp|ElecTemp]]</code> <code>[[Variables#Em1Anys|Em1Anys]]</code> <code>[[Variables#em1d|em1d]]</code> <code>[[Variables#em1s|em1s]]</code> <code>[[Variables#EMStpsXd|EMStpsXd]]</code> <code>[[Variables#EnRngeXd|EnRngeXd]]</code> <code>[[Variables#EnRngeXp|EnRngeXp]]</code> <code>[[Variables#ETStpsXd|ETStpsXd]]</code> <code>[[Variables#ETStpsXp|ETStpsXp]]</code> <code>[[Variables#ExtendOut |ExtendOut ]]</code> <code>[[Variables#EXXRLvcs|EXXRLvcs]]</code> <code>[[Variables#FFTGvecs|FFTGvecs]]</code> <code>[[Variables#Gauge|Gauge]]</code> <code>[[Variables#GbndRnge|GbndRnge]]</code> <code>[[Variables#GDamping|GDamping]]</code> <code>[[Variables#GDmRnge|GDmRnge]]</code> <code>[[Variables#GEnRnge|GEnRnge]]</code> <code>[[Variables#GEnSteps|GEnSteps]]</code> <code>[[Variables#GfnQP_E|GfnQP_E]]</code> <code>[[Variables#GfnQP_N|GfnQP_N]]</code> <code>[[Variables#GfnQP_Wc|GfnQP_Wc]]</code> <code>[[Variables#GfnQP_Wc_dos|GfnQP_Wc_dos]]</code> <code>[[Variables#GfnQP_Wc_E|GfnQP_Wc_E]]</code> <code>[[Variables#GfnQP_Wv|GfnQP_Wv]]</code> <code>[[Variables#GfnQP_Wv_dos|GfnQP_Wv_dos]]</code> <code>[[Variables#GfnQP_Wv_E|GfnQP_Wv_E]]</code> <code>[[Variables#GfnQP_Z|GfnQP_Z]]</code> <code>[[Variables#GfnQPdb|GfnQPdb]]</code> <code>[[Variables#GrFnTpXd|GrFnTpXd]]</code> <code>[[Variables#GTermEn|GTermEn]]</code> <code>[[Variables#GTermKind|GTermKind]]</code> <code>[[Variables#gw0|gw0]]</code> <code>[[Variables#HF_and_locXC|HF_and_locXC]]</code> <code>[[Variables#IDEm1Ref|IDEm1Ref]]</code> <code>[[Variables#IkSigLim|IkSigLim]]</code> <code>[[Variables#IkXLim|IkXLim]]</code> <code>[[Variables#K_Threads|K_Threads]]</code> <code>[[Variables#KfnQP_E|KfnQP_E]]</code> <code>[[Variables#KfnQP_N|KfnQP_N]]</code> <code>[[Variables#KfnQP_Wc|KfnQP_Wc]]</code> <code>[[Variables#KfnQP_Wc_dos|KfnQP_Wc_dos]]</code> <code>[[Variables#KfnQP_Wc_E|KfnQP_Wc_E]]</code> <code>[[Variables#KfnQP_Wv|KfnQP_Wv]]</code> <code>[[Variables#KfnQP_Wv_dos|KfnQP_Wv_dos]]</code> <code>[[Variables#KfnQP_Wv_E|KfnQP_Wv_E]]</code> <code>[[Variables#KfnQP_Z|KfnQP_Z]]</code> <code>[[Variables#KfnQPdb|KfnQPdb]]</code> <code>[[Variables#LifeTrCG|LifeTrCG]]</code> <code>[[Variables#LongDrXd|LongDrXd]]</code> <code>[[Variables#LongDrXp|LongDrXp]]</code> <code>[[Variables#LRC_alpha|LRC_alpha]]</code> <code>[[Variables#MaxGvecs|MaxGvecs]]</code> <code>[[Variables#MEM_tresh|MEM_tresh]]</code> <code>[[Variables#MetDamp|MetDamp]]</code> <code>[[Variables#Nelectro|Nelectro]]</code> <code>[[Variables#NewtDchk|NewtDchk]]</code> <code>[[Variables#NGBlkXd|NGBlkXd]]</code> <code>[[Variables#NLogCPUs|NLogCPUs]]</code> <code>[[Variables#NoCondSumRule|NoCondSumRule]]</code> <code>[[Variables#NonPDirs|NonPDirs]]</code> <code>[[Variables#OccTresh|OccTresh]]</code> <code>[[Variables#OnMassShell |OnMassShell ]]</code> <code>[[Variables#optics|optics]]</code> <code>[[Variables#PAR_def_mode|PAR_def_mode]]</code> <code>[[Variables#PAR_def_mode|PAR_def_mode]]</code> <code>[[Variables#PPAPntXp|PPAPntXp]]</code> <code>[[Variables#Qdirection|Qdirection]]</code> <code>[[Variables#QPerange|QPerange]]</code> <code>[[Variables#QPerange|QPerange]]</code> <code>[[Variables#QpgFull|QpgFull]]</code> <code>[[Variables#QPkrange|QPkrange]]</code> <code>[[Variables#QPkrange|QPkrange]]</code> <code>[[Variables#QpntsRXd|QpntsRXd]]</code> <code>[[Variables#QptCoord|QptCoord]]</code> <code>[[Variables#QShiftOrder|QShiftOrder]]</code> <code>[[Variables#RandGvec|RandGvec]]</code> <code>[[Variables#RandQpts|RandQpts]]</code> <code>[[Variables#Reflectivity|Reflectivity]]</code> <code>[[Variables#rim_cut|rim_cut]]</code> <code>[[Variables#SE_CPU|SE_CPU]]</code> <code>[[Variables#SE_ROLEs|SE_ROLEs]]</code> <code>[[Variables#SE_Threads|SE_Threads]]</code> <code>[[Variables#setup|setup]]</code> <code>[[Variables#ShiftedPaths|ShiftedPaths]]</code> <code>[[Variables#ShiftedPaths|ShiftedPaths]]</code> <code>[[Variables#StdoHash|StdoHash]]</code> <code>[[Variables#UseNLCC|UseNLCC]]</code> <code>[[Variables#VXCRLvcs|VXCRLvcs]]</code> <code>[[Variables#WehCpl|WehCpl]]</code> <code>[[Variables#WFbuffIO|WFbuffIO]]</code> <code>[[Variables#X_finite_q_CPU|X_finite_q_CPU]]</code> <code>[[Variables#X_finite_q_nCPU_LinAlg_INV|X_finite_q_nCPU_LinAlg_INV]]</code> <code>[[Variables#X_finite_q_ROLEs|X_finite_q_ROLEs]]</code> <code>[[Variables#X_q_0_CPU|X_q_0_CPU]]</code> <code>[[Variables#X_q_0_nCPU_LinAlg_INV|X_q_0_nCPU_LinAlg_INV]]</code> <code>[[Variables#X_q_0_ROLEs|X_q_0_ROLEs]]</code> <code>[[Variables#X_Threads|X_Threads]]</code> <code>[[Variables#XfnQP_E|XfnQP_E]]</code> <code>[[Variables#XfnQP_N|XfnQP_N]]</code> <code>[[Variables#XfnQP_Wc|XfnQP_Wc]]</code> <code>[[Variables#XfnQP_Wc_dos|XfnQP_Wc_dos]]</code> <code>[[Variables#XfnQP_Wc_E|XfnQP_Wc_E]]</code> <code>[[Variables#XfnQP_Wv|XfnQP_Wv]]</code> <code>[[Variables#XfnQP_Wv_dos|XfnQP_Wv_dos]]</code> <code>[[Variables#XfnQP_Wv_E|XfnQP_Wv_E]]</code> <code>[[Variables#XfnQP_Z|XfnQP_Z]]</code> <code>[[Variables#XfnQPdb|XfnQPdb]]</code> ===Global options=== {{var11|Nelectro|||gen|Electrons number|}} {{var11|ElecTemp|||gen|Electronic Temperature|}} {{var11|BoseTemp|||gen|Bosonic Temperature|}} {{var11|OccTresh|||gen|Occupation treshold (metallic bands)|}} {{var11|StdoHash||Integer|io|Number of hashes in live-timing output|}} {{var11|DBsIOoff||String|io|List of databases not written to disk|Space-separated list of DB with NO I/O. DB is (DIP,X,HF,COLLs,J,GF,CARRIERs,OBS,W,SC,BS,ALL)}} {{var11|DBsFRAGpm||String|io|List of databases to be fragmented|Space-separated list of +DB to FRAG and -DB to NOT FRAG, where DB is (DIP,X,W,HF,COLLS,K,BS,QINDX,RT,ELP}} {{var11|WFbuffIO|||io||}} {{var11|MEM_tresh|||gen|Threshold on traced memory allocations/deallocations|}} {{var11|NLogCPUs|||par||}} {{var11|PAR_def_mode|||par||}} {{var11|FFTGvecs|RL/Energy|Integer/Real|RL|Number of G-vectors or energy cut off for expanding the wavefunctions/FFT transforms|It needs careful convergence. Determines the memory needed.}} ===Initialization=== {{var12|setup||String||Runlevel name|}} {{var11|MaxGvecs|RL/Energy|Integer/Real|RL|Maximum number of G-vectors that can be used by code|}} {{var11|IkSigLim|Range|Integer |kpt|QP K-points indices range|}} {{var11|IkXLim|||kpt||}} {{var11|QptCoord|||kpt||}} ===Random integration method and cutoff=== {{var12|rim_cut||String||Runlevel name|}} {{var12|RandQpts|RL|Integer||Number of random q-points in the BZ|It needs convergence: values like 10^6 can be used to ensure convergence.}} {{var12|CUTGeo|None|String||Cutoff geometry|Allowed values are: "box/cylinder/sphere X/Y/Z/XY...", e.g. "box xy" or "cylinder y".}} {{var12|CUTBox|Length|Vector||Dimensions of box|}} {{var12|CUTRadius|Length|Real||Sphere/cylinder radius.|}} {{var12|CUTCylLen|||||}} {{var12|CUTwsGvec|||||}} {{var11|RandGvec|||RL||}} {{var11|QpgFull|||RL||}} {{var11|Em1Anys|||RL||}} {{var11|IDEm1Ref|||RL||}} {{var11|CUTCol_test|||RL||}} ===Hartree-Fock Self-energy and Vxc=== {{var12|HF_and_locXC||String||Runlevel name|}} {{var12|EXXRLvcs|RL/Energy|Integer/Real||Number of G-vectors used in the sum of the exchange self-energy Sx.|It needs careful convergence: not particularly time consuming, large values can be used to ensure convergence.}} {{var12|VXCRLvcs|||||}} {{var12|QPkrange|||||}} {{var11|UseNLCC|||qp||}} {{var11|QPerange|||qp||}} {{var11|SE_CPU|||par||}} {{var11|SE_ROLEs|||par||}} {{var11|SE_Threads|||par||}} ===GW=== {{var12|cohsex||String||Runlevel name|}} {{var12|gw0||String||Runlevel name|}} {{var12|QPkrange|None|Range||First and last Indexes of kpoints and bands the self energy correction is calculated|If interested in non consecutive kpoints or bands multiple rows can be also considered}} {{var12|GbndRnge|None|Range||Bands range: Specifies the number of bands entering in the sum over states in the correlation part of the self energy|It needs several empty states. Single quasiparticle states converges very slowly with respect GbndRnge, energy differences (e.g. gaps) behave better. See also GTermKind variable in order to speed up the convergences.}} {{var12|GDamping|||||}} {{var12|dScStep|||||}} {{var12|DysSolver|||||}} {{var12|LifeTrCG|||||Need -l option}} {{var10|GfnQPdb|XfnQPdb}} {{var10|GfnQP_N|XfnQP_N}} {{var10|GfnQP_E|XfnQP_E}} {{var10|GfnQP_Z|XfnQP_Z}} {{var10|GfnQP_Wv_E|XfnQP_Wv_E}} {{var10|GfnQP_Wv|XfnQP_Wv}} {{var10|GfnQP_Wv_dos|XfnQP_Wv_dos}} {{var10|GfnQP_Wc_E|XfnQP_Wc_E}} {{var10|GfnQP_Wc|XfnQP_Wc}} {{var10|GfnQP_Wc_dos|XfnQP_Wc_dos}} {{var11|GTermKind|None|String|qp|Type of terminator to accelarate onvergence with respect empty states|Default is "none", possible options are "BG" for the Bruneval-Gonze terminator. See BG[1]}} {{var11|GTermEn|||qp||}} {{var11|NewtDchk|||qp||}} {{var11|ExtendOut |None|Flag|qp|Extended output: Print more quantities in qp output files|Optional variable (-V qp). Uncomment to activate}} {{var11|OnMassShell |||qp||}} {{var11|QPerange|||qp||}} {{var11|GEnSteps|?||qp||-g s}} {{var11|GEnRnge|?||qp||-g s}} {{var11|GDmRnge|?||qp||-g s}} ===Screening=== {{var12|em1d||String||Runlevel name|}} {{var12|em1s||String||Runlevel name|}} {{var12|NGBlkXd|RL/Energy|Integer/Real||Number of G-vectors or energy cut off in the screening.|Determines the size of the dielectric matrix in G-space. Needed for inclusion of local field effects, it should be much smaller than the number of G-vectors needed to expand the wavefunctions. It needs careful convergence.}} {{var12|PPAPntXp|Energy|Real||Plasmon pole Imaginary Energy (Default 1 Ha)|The self energy in the imaginary axis should be a smooth function so it should not have a strong dependence on this pole energy. Set it at an higher value of the plasmon energy (see EELS spectrum)}} {{var10|BndsRnXp|BndsRnXd}} {{var10|EnRngeXp|EnRngeXd}} {{var10|DmRngeXp|DmRngeXd}} {{var10|ETStpsXp|ETStpsXd}} {{var10|LongDrXp|LongDrXd}} ===Optics/chi in G-space=== {{var12|optics||String||Runlevel name|}} {{var12|chi||String||Runlevel name|}} {{var12|Chimod|None|String||Type of kernel in TDDFT Dyson equation|Do not set this manually - set using the appropriate '''-k''' command line option. Allowed values: IP/Hartree/ALDA/LRC/BSfxc. IP indicates no kernel (independent particle level/RPA without local fields)}} {{var12|X_Threads|||||}} {{var12|DIP_Threads|||||}} {{var12|QpntsRXd|None|Range||Range of indexes of q-points/transferred momenta to be computed.|Set to 1 1 to select just the long wavelength term.}} {{var12|BndsRnXd|None|Range||Bands range: Specifies the number of bands entering in the sum over states in the RPA response function|It needs several empty states. See also GTermKind variable in order to speed up the convergences.}} {{var12|EnRngeXd|Energy|Range||Energy range the spectrum is calculated across.|Extremae of the energy range across which optical spectra will be computed.}} {{var12|DmRngeXd|Energy|Range||Determines the damping used across the requested spectral range.|Typically this is kept constant. If different values are used, the damping at each energy will be interpolated linearly. This can be useful when poor k-point sampling leads to large oscillations at higher energy.}} {{var12|ETStpsXd|None|Integer||Number of energy steps in computing X|Determines the number of steps in energy the response function/spectrum is computed for in the desired range defined by EnRngeXd. In the case of a full frequency GW the range is fixed by the occupied/empty states included in the calculation, the number of frequency requires a careful check}} {{var12|LongDrXd|Length|Vector||Electric field direction|Pay attention how the system is oriented when treating non 3D systems and choose a direction in the plane/axis where your system lies}} {{var11|XfnQPdb|||qp||}} {{var11|XfnQP_N|||qp||}} {{var11|XfnQP_E|||qp||}} {{var11|XfnQP_Z|||qp||}} {{var11|XfnQP_Wv_E|||qp||}} {{var11|XfnQP_Wv|||qp||}} {{var11|XfnQP_Wv_dos|||qp||}} {{var11|XfnQP_Wc_E|||qp||}} {{var11|XfnQP_Wc|||qp||}} {{var11|XfnQP_Wc_dos|||qp||}} {{var11|NonPDirs|||resp||}} {{var11|ChiLinAlgMod|||resp||}} {{var11|GrFnTpXd|||resp||}} {{var11|DmERefXd|||resp||}} {{var11|CGrdSpXd|||resp||}} {{var11|EMStpsXd|||resp||}} {{var11|DrudeWXd|Energy|Complex|resp|Drude plasmon energy and inverse lifetime.|}} {{var11|EhEngyXd|||resp||}} {{var11|DrClassic|||resp||}} {{var11|DipApproach|||resp||}} {{var11|DipPDirect|||resp||}} {{var11|ShiftedPaths|||resp||}} {{var11|Qdirection|||resp||}} {{var11|QShiftOrder|||resp||}} {{var11|DbGdQsize|||resp||}} {{var11|PAR_def_mode|||par||}} {{var11|X_q_0_CPU|||par||}} {{var11|X_q_0_ROLEs|||par||}} {{var11|X_q_0_nCPU_LinAlg_INV|||par||}} {{var11|X_finite_q_CPU|||par||}} {{var11|X_finite_q_ROLEs|||par||}} {{var11|X_finite_q_nCPU_LinAlg_INV|||par||}} ===Optics/BSE in eh-space=== {{var12|bse||String||Runlevel name|}} {{var12|K_Threads||Integer|||}} {{var12|BSEmod|||||}} {{var12|BSKmod|||||}} {{var12|BEnRange|||||}} {{var12|BDmRange|||||}} {{var12|BEnSteps|||||}} {{var12|BLongDir|||||}} {{var12|BSEBands|None|Range||Bands range: Specifies the band states from which the electron-hole basis of the BSE kernel is constructed|Choose few bands close to the Fermi level.}} {{var10|KfnQPdb|XfnQPdb}} {{var10|KfnQP_N|XfnQP_N}} {{var10|KfnQP_E|XfnQP_E}} {{var10|KfnQP_Z|XfnQP_Z}} {{var10|KfnQP_Wv_E|XfnQP_Wv_E}} {{var10|KfnQP_Wv|XfnQP_Wv}} {{var10|KfnQP_Wv_dos|XfnQP_Wv_dos}} {{var10|KfnQP_Wc_E|XfnQP_Wc_E}} {{var10|KfnQP_Wc|XfnQP_Wc}} {{var10|KfnQP_Wc_dos|XfnQP_Wc_dos}} {{var11|BoseCut|||gen||}} {{var11|DbGdQsize|||resp||}} {{var11|DipApproach|||resp||}} {{var11|DipPDirect|||resp||}} {{var11|ShiftedPaths|||resp||}} {{var11|Gauge|||resp||}} {{var11|NoCondSumRule|||resp||}} {{var11|MetDamp|||resp||}} {{var11|Reflectivity|||resp||}} {{var11|DrudeWBS|||resp||}} {{var11|BSEEhEny|||resp||}} {{var11|BS_CPU|||par||}} {{var11|BS_ROLEs|||par||}} {{var11|BS_nCPU_LinAlg_INV|||par||}} {{var11|BS_nCPU_LinAlg_DIAGO|||par||}} ===Bethe Salpeter/TDDFT Kernel=== {{var12|LRC_alpha|||||}} {{var12|bsk|||||}} {{var12|BSENGexx|RL/Energy|Integer/Real||G-components to be summed in the Exchange part of the BSE kernel, which takes into account the Local-field effects|Small values increase speed. Convergence tests are required.}} {{var12|BSENGBlk|RL/Energy|Integer/Real||Number of RL-components of the Screened Coulomb Potential matrix W(G,G'), to be included in the sum of the e-h attractive Kernel|Try using the diagonal terms only first (BSresKmod BScplKmod variables); use a smaller number than the dimension of the Screened interaction matrix}} {{var12|WehCpl|||||}} {{var12|BSSmod|||||}} {{var12|BSHayTrs|None|Real||Haydock treshold. Strict(>0)/Average(<0)|}} {{var12|BSSInvMode|||||}} {{var12|BSEPSInvTrs|||||}} {{var12|BSSInvPFratio|||||}}