gwsc: a script to run QSGW calculation

gwscがQSGW計算実行スクリプトである。 QSGW計算は，複数のfortran実行ファイルを呼び出して実行される．ファイルGWinputが読み込まれる。

Usage

Usage: gwsc -np NP [-np2 NP2] [--phispinsym] [--gpu] [--mp] nloop extension [Options]

`-np NP`

MPI並列数を指定する。

`-np2 NP2`

GPU版を使用する場合のみ指定する。GPUで実行される計算のMPI並列数を指定する。通常は使用できるGPU数を指定する。

`--gpu`

GPU版を使用する場合のみ指定する。

`--mp`

GPU-MP版(混合精度)を使用する場合のみ指定する。計算精度に注意すること。

`nloop`

QSGWのイテレーション数を指定する。

`extension`

ctrl ファイルの拡張子を指定する。

`Options`

追加のオプションを指定する。追加オプションは, 全ての実行ファイルの実行時引数となる。以下追加のオプションのリスト。またlmfへのオプション-vsoc=1などもここに書く。

`--keepwv`

--gpu を指定した場合に自動で付け加わる．自己エネルギー(相関部分)を計算する際に, 遮蔽クーロン相互作用の行列要素をメモリ上に保持する． GPU計算ではファイルIO, データ転送が特に律速になるが, それを回避するため．ただし十分なGPUおよびCPUメモリが必要となる．

`--nb=X`

Xは整数 --nb=4のように指定する。遮蔽クーロン相互作用(W)計算hrcxq or hrcxq_gpu で使用される。分極関数のMPB基底並列数を指定する。 GPU計算においてhrcxq(_gpu)計算でメモリ不足になる場合に使用する。--np2 で指定した並列数を割り切れる値を入れる必要がある。

`--nwpara=X`

Xは整数 --nwpara=2のように指定する。相関部分の自己エネルギー計算hsfp0_sc --job=2 or hsfp0_sc_gpu --job=2 で使用される。積分の並列数を指定する。 --keepwv 使用時(GPU版ではデフォルトで使用される) __WVR.X (X=1,...)ファイルがメモリに乗らりきらずメモリ不足になる場合に使用する。 --np2 で指定した並列数を割り切れる値を入れる必要がある。

`--tetwtk`

指定すると, 分極関数を計算する際に, 結合状態間の四面体重みをメモリ上に保持しない。点が多い計算でメモリ不足になる場合に使用する。

`--skipGS`

lmf --jobgw=1 で使用される。 GW計算ではDFT計算(lmf)で得られた波動関数をlmfとは異なる基底関数で展開しなおす。再展開後の波動関数についてGram-Schmidt正規直行化をしている。その規格直交化をスキップする場合に指定する。

通常は指定する必要はないが、lmf --jobgw=1計算が遅い場合には指定することによって計算の高速化が期待される。

ecaljでは有限のqで誘電関数が計算できるーこのとき分母分子のキャンセレーションが起こるため、波動関数の直行性が正確である必要があり、そのときには--skipGSを使うべきでない。

`--normcheck`

lmf --jobgw=1 で使用される。 GW計算で使用される波動関数の規格直交性を確認したいときに使用する。 normchk.fobar は

> head -20 normchk.si
#       IPW         IPW(diag)   Onsite(tot)   Onsite(phi)      Total
      0.436015      0.805123      0.563972      0.562573      0.999988
      0.339134      0.620353      0.660515      0.656881      0.999649
      0.339133      0.620353      0.660516      0.656882      0.999649
      0.339133      0.620353      0.660516      0.656882      0.999649
      0.507738      0.648515      0.492040      0.487673      0.999778
...

などとなる。右端の値が、1になっているべきであるが、展開し直しているため従来では高いエネルギー(下の方。ここでは見えてない）でかなり小さくなっていた(0.8などのおおきさ)。最近デフォルトでは、Gram-Schmidt正規直行化をかけているので、正規直行化は8桁程度以上は保たれている。

The first line (corresponding to 1st band of 1st q point) means that total normalization almost unity = 0.999988 = 0.436015 + 0.563972.

`--ntqxx`

This fix the number of bands to calculate self energy at the first iteration for each point in the IBZ. In principle, the number is determined by

Cautions

QPU.[number]runをチェックして、number回のQSGWイテレーションが終了している、と認識する。 (初期状態から実行したいときはすべての*run*ディレクトリ、ファイルを消すこと）。
QSGW.[number]runディレクトリには、QSGWのnumber回目の結果rst,sigm(加えてatmpnu,ctrl,GWinput)が格納されており、これを用いてバンドプロットなどができる。

Other scripts

cleargw: clean up temporary files

gw_lmfh: The one-shot \GW calculation. Lifetime(impact ionization rate) of QPs.

epsPP0: dielectric function. No local field corrections

(eps_lmfh : Dielectric function with local-field corrections. computationally expensive. Need some modifications. Old versions)

genMLWF : Wannier function and its matrix elements of the Screened Coulomb interaction.

Files used in gwsc

Temporary files are with __*. Thus we can delete __* (or use cleargw) after you finish gwsc/epsPP0 and so on.

To repeat a small test for gwsc

./testecalj.py si_gwsc

at ~/ecalj/SRC/TestInstall. This is what contained in InstallTest. Test is runnning at work/si_gwsc/. After copy things from si_gwsc to work/si_gwsc. You can run followings one by one if you like. Or ls -rlt roughly show which generates which files.

===== Ititial band structure ====== 
--> No sigm. LDA caculation for eigenfunctions 
0:00:00.990833   mpirun --bind-to core --map-by core -np 1 /home/takao/ecalj/SRC/TestInstall/bin/lmfa si     >llmfa
0:00:03.067381   mpirun --bind-to core --map-by core -np 4 /home/takao/ecalj/SRC/TestInstall/bin/lmf  si     >llmf_lda
===== QSGW iteration start iter 1 ===
0:00:06.584919   mpirun --bind-to core --map-by core -np 1 /home/takao/ecalj/SRC/TestInstall/bin/lmf si     --jobgw=0 >llmfgw00
0:00:08.953914   mpirun --bind-to core --map-by core -np 1 /home/takao/ecalj/SRC/TestInstall/bin/qg4gw    --job=1 > lqg4gw
0:00:11.026268   mpirun --bind-to core --map-by core -np 4 /home/takao/ecalj/SRC/TestInstall/bin/lmf si     --jobgw=1 >llmfgw01
0:00:14.276866   mpirun --bind-to core --map-by core -np 1 /home/takao/ecalj/SRC/TestInstall/bin/heftet --job=1    > leftet
0:00:16.342115   mpirun --bind-to core --map-by core -np 1 /home/takao/ecalj/SRC/TestInstall/bin/hbasfp0 --job=3    >lbasC
0:00:18.457527   mpirun --bind-to core --map-by core -np 4 /home/takao/ecalj/SRC/TestInstall/bin/hvccfp0 --job=3    > lvccC
0:00:20.400344   mpirun --bind-to core --map-by core -np 4 /home/takao/ecalj/SRC/TestInstall/bin/hsfp0_sc --job=3    >lsxC
0:00:22.459518   mpirun --bind-to core --map-by core -np 1 /home/takao/ecalj/SRC/TestInstall/bin/hbasfp0 --job=0    > lbas
0:00:24.614140   mpirun --bind-to core --map-by core -np 4 /home/takao/ecalj/SRC/TestInstall/bin/hvccfp0 --job=0    > lvcc
0:00:26.884440   mpirun --bind-to core --map-by core -np 4 /home/takao/ecalj/SRC/TestInstall/bin/hsfp0_sc --job=1    >lsx
0:00:28.964117   mpirun --bind-to core --map-by core -np 4 /home/takao/ecalj/SRC/TestInstall/bin/hrcxq   > lrcxq
0:00:31.358625   mpirun --bind-to core --map-by core -np 4 /home/takao/ecalj/SRC/TestInstall/bin/hsfp0_sc --job=2    > lsc
0:00:33.682640   mpirun --bind-to core --map-by core -np 1 /home/takao/ecalj/SRC/TestInstall/bin/hqpe_sc    > lqpe
0:00:35.517672   mpirun --bind-to core --map-by core -np 4 /home/takao/ecalj/SRC/TestInstall/bin/lmf si     >llmf
===== QSGW iteration end   iter 1 ===

`lmfa`

atmpnu*

Logalithmic derivative at MT boundaries generated by lmfa. This is used by lmf when READP=T.

__atm.foobar

This contains electron densities of spherical atoms.

`lmf`

rst.foobar

This contains self-consistent electron density revised by each iteration of lmf

QPLIST*.chk

QPLIST.jobgw1.chk (jobgw1 means --jobgw=1 for lmf) is for human, containing q for irr=1. QPLIST.lmf.chk (no jobgw option) is for human. Irreducible q points for lmf self-consistent calculations.

__HAMindex

q points table and so on for generating Hamiltonian

__mix.foobar

mixing file for lda

`lmf --jobgw=0`

NLAindx.chk

This is for human. It shows index to expand eigenfunctions in MTs.

__HAMindex0

Generated at L96:main_lmf.f90 L96: call m_hamindex0_init() Index of MTOs, space-group symmetries and so on.

QBZ.chk

q points mesh. Just for human reading.

`qg4gw`

QGpsi, QGcou

q+G of the interstitial plane wave (IPW). Type lqg4gw, which shows

--- Max number of G for psi, G for Cou= 116 36
 iq=       1 q=  0.000000  0.000000  0.000000 ngp ngc=    111    29 irr.= 1 <--R
 iq=       2 q= -0.250000 -0.250000  0.750000 ngp ngc=    106    34 irr.= 1 <--R
 iq=       3 q= -0.250000  0.750000 -0.250000 ngp ngc=    106    34 irr.= 0 <--R
 iq=       4 q= -0.500000  0.500000  0.500000 ngp ngc=    116    36 irr.= 1 <--R
 iq=       5 q=  0.750000 -0.250000 -0.250000 ngp ngc=    106    34 irr.= 0 <--R
 iq=       6 q=  0.500000 -0.500000  0.500000 ngp ngc=    116    36 irr.= 0 <--R
 iq=       7 q=  0.500000  0.500000 -0.500000 ngp ngc=    116    36 irr.= 0 <--R
 iq=       8 q=  0.250000  0.250000  0.250000 ngp ngc=    116    36 irr.= 1 <--R
 iq=       9 q= -0.012500 -0.012500  0.037500 ngp ngc=    111    29 irr.= 1 <--Q0P
 iq=      10 q= -0.262500 -0.262500  0.787500 ngp ngc=    106    34 irr.= 1 <--Q0P+R
 iq=      11 q= -0.262500  0.737500 -0.212500 ngp ngc=    106    34 irr.= 1 <--Q0P+R
 iq=      12 q= -0.512500  0.487500  0.537500 ngp ngc=    116    36 irr.= 1 <--Q0P+R
 iq=      13 q=  0.737500 -0.262500 -0.212500 ngp ngc=    106    34 irr.= 0 <--Q0P+R
 iq=      14 q=  0.487500 -0.512500  0.537500 ngp ngc=    116    36 irr.= 0 <--Q0P+R
 iq=      15 q=  0.487500  0.487500 -0.462500 ngp ngc=    116    36 irr.= 1 <--Q0P+R
 iq=      16 q=  0.237500  0.237500  0.287500 ngp ngc=    116    36 irr.= 1 <--Q0P+R
 iq=      17 q= -0.012500  0.012500  0.012500 ngp ngc=    111    29 irr.= 1 <--Q0P
 iq=      18 q= -0.262500 -0.237500  0.762500 ngp ngc=    106    34 irr.= 1 <--Q0P+R
 iq=      19 q= -0.262500  0.762500 -0.237500 ngp ngc=    106    34 irr.= 0 <--Q0P+R
 iq=      20 q= -0.512500  0.512500  0.512500 ngp ngc=    116    36 irr.= 1 <--Q0P+R
 iq=      21 q=  0.737500 -0.237500 -0.237500 ngp ngc=    106    34 irr.= 1 <--Q0P+R
 iq=      22 q=  0.487500 -0.487500  0.512500 ngp ngc=    116    36 irr.= 1 <--Q0P+R
 iq=      23 q=  0.487500  0.512500 -0.487500 ngp ngc=    116    36 irr.= 0 <--Q0P+R
 iq=      24 q=  0.237500  0.262500  0.262500 ngp ngc=    116    36 irr.= 1 <--Q0P+R
  OK! End of qg4gw

Here, we have regular mesh points specified by <--R. Q0P is the offset Gamma points shown in Q0P. irr=1 shows the irreducible q points at which we have to generate eigenfunctions. ngp is the number of IPW for the expansion of eigenfunctions (controlled by QpGcut_phi). ngc is for IPW for the MPB (controlled by QpGcut_cou).

__BZDATA

__BZDATA contains info on regular mesh points, and offset Gamma (Q0P). Data for tetrahedron division.

`lmf --jobgw=1`

Generate all the following data to perform GW. See at subroutines/sugw.f90.

@MNLA_core.chk

human readable: core index

@MNLA_CPHI

human readable (but program use this): Eigenfunctions expanded within MT

hbe.d.chk

human readable: size file for check

__PHIVC

radial functions.

__MTOindex

MTO index

__vxcevec*

Coefficients of eigenfunctions and eigenvalues for in the basis of PMT.

GEIG,CPHI,EValue

GEIG: Coefficients of eigenfunctions. IPW part CPHI: Coefficients of eigenfunctions. MT part EValue: eigenvalue

PPOVLGG, PPOVLI, PPOVLG, PPOVL0

overlap matrix of IPW.

__VXCFP

XC term in LDA (only diagonal part). A part of vxcevec Used at hsfp0 but not essential (only for convenience of presentantion).

`heftet --job=1`

EFERMI

The Fermi energy in the tetrahedron method

hbasfp0 (we have --job=3 for core and --job=0 for valence)

__BASFP*

Product basis functions

__PPBRD*

Radial integrals on each MT, symbolically written as

`hvccfp0`

We call two times one for core, and the other for valence.

Vcoud* , WV.d

the Coulomb matrix (eigenvalues and eigenfunctions of the Coulomb matrix in the expansion of MPB)

`hx0fp0`

Note that we use a technique to define at as an average of the Gamma cell.

__WV.d

Size of the dielectric function

__WVR

W-v in the expansion of mixed product basis along the real axis.

__WVI

W-v in the expansion of mixed product basis along the imag axis.

freq_r

human readable: energy mesh to accumrate imaginary parts of W-v.

`hsfp0_sc` (Core exhcange --job=3, valence exchange --job=1, and valence correlation --job=2)

These are moved to SEBK at the end of gwsc iteration cycle.

SEXcoreU,SEXcore2U :

core exchange --job=3 . SEXcoreU is diagonal part for human check but not used so much. We have *D for down spin (isp=2)as well.

SEU,SEX2U

valence exchange --job=1 . SECU is diagonal part for human check but not used so much.

SECU,SEC2U:

valence correlation --job=2 . SECU is diagonal part for human check but not used so much.

XCU

LDA exchange correlation

`lqpe`

QPU, QPD

human readable format. decomposion of self-energy for diagonal elements.QPD is for isp=2.

An example of one-shot GW by gw_lmfh si (small size calculation in TestInstall) is:

...
           q               state  SEx   SExcore SEc    vxc    dSE  dSEnoZ  eLDA    eQP  eQPnoZ   eHF  Z    FWHM=2Z*Simg  ReS(elda)
  0.00000  0.00000  0.00000  1  -16.91  -1.85   6.62 -12.47   0.22   0.33 -12.24 -12.03 -11.92 -18.54 0.66   1.25708    -12.14031
  0.00000  0.00000  0.00000  2  -13.87  -1.96   2.81 -13.61   0.47   0.59  -0.31   0.16   0.28  -2.53 0.80   0.00000    -13.02308
  0.00000  0.00000  0.00000  3  -13.87  -1.96   2.81 -13.61   0.47   0.59  -0.31   0.16   0.28  -2.53 0.80   0.00000    -13.02308
  0.00000  0.00000  0.00000  4  -13.87  -1.96   2.81 -13.61   0.47   0.59  -0.31   0.16   0.28  -2.53 0.80   0.00000    -13.02308
  0.00000  0.00000  0.00000  5   -4.60  -1.41  -4.27 -11.81   1.19   1.52   2.23   3.42   3.75   8.03 0.78  -0.02515    -10.28546
  0.00000  0.00000  0.00000  6   -4.60  -1.41  -4.27 -11.81   1.19   1.52   2.23   3.42   3.75   8.03 0.78  -0.02515    -10.28546
  0.00000  0.00000  0.00000  7   -4.60  -1.41  -4.27 -11.81   1.19   1.52   2.23   3.42   3.75   8.03 0.78  -0.02515    -10.28546
  0.00000  0.00000  0.00000  8   -5.11  -3.79  -5.14 -15.23   0.91   1.20   2.95   3.86   4.14   9.28 0.76  -0.07397    -14.03341

  0.50000  0.00000  0.00000  1  -16.80  -1.91   5.97 -12.64  -0.06  -0.10 -11.18 -11.24 -11.27 -17.25 0.67   0.84187    -12.73584
  0.50000  0.00000  0.00000  2  -13.77  -2.37   2.91 -13.84   0.47   0.60  -3.84  -3.37  -3.24  -6.14 0.78   0.04107    -13.24015
  0.50000  0.00000  0.00000  3  -13.57  -1.74   3.01 -12.76   0.37   0.47  -2.20  -1.84  -1.74  -4.75 0.78   0.00000    -12.29249
  0.50000  0.00000  0.00000  4  -13.57  -1.74   3.01 -12.76   0.37   0.47  -2.20  -1.84  -1.74  -4.75 0.78   0.00000    -12.29249
  0.50000  0.00000  0.00000  5   -4.27  -1.19  -4.08 -10.97   1.17   1.43   0.76   1.92   2.19   6.27 0.81  -0.00000     -9.53378
  0.50000  0.00000  0.00000  6   -3.83  -1.10  -4.38 -10.98   1.33   1.68   2.98   4.31   4.65   9.03 0.79  -0.01203     -9.30307
  0.50000  0.00000  0.00000  7   -4.73  -1.66  -4.56 -12.65   1.34   1.70   5.45   6.79   7.14  11.70 0.79  -0.08743    -10.95431
  0.50000  0.00000  0.00000  8   -4.73  -1.66  -4.56 -12.65   1.34   1.70   5.45   6.79   7.14  11.70 0.79  -0.08743    -10.95431

  1.00000  0.00000  0.00000  1  -15.60  -2.13   4.43 -13.20  -0.08  -0.11  -8.13  -8.21  -8.24 -12.67 0.78   0.61936    -13.30329
  1.00000  0.00000  0.00000  2  -15.60  -2.13   4.43 -13.20  -0.08  -0.11  -8.13  -8.21  -8.24 -12.67 0.78   0.61936    -13.30329
  1.00000  0.00000  0.00000  3  -13.66  -1.70   3.17 -12.58   0.30   0.39  -3.16  -2.86  -2.77  -5.94 0.77   0.07961    -12.19216
  1.00000  0.00000  0.00000  4  -13.66  -1.70   3.17 -12.58   0.30   0.39  -3.16  -2.86  -2.77  -5.94 0.77   0.07961    -12.19216
  1.00000  0.00000  0.00000  5   -3.97  -0.91  -3.95 -10.33   1.22   1.50   0.31   1.53   1.81   5.76 0.81  -0.00000     -8.82976
  1.00000  0.00000  0.00000  6   -3.97  -0.91  -3.95 -10.33   1.22   1.50   0.31   1.53   1.81   5.76 0.81  -0.00000     -8.82976
  1.00000  0.00000  0.00000  7   -3.59  -2.37  -5.91 -13.53   1.20   1.66   9.81  11.01  11.47  17.37 0.72  -0.40499    -11.86796
  1.00000  0.00000  0.00000  8   -3.59  -2.37  -5.91 -13.53   1.20   1.66   9.81  11.01  11.47  17.37 0.72  -0.40499    -11.86796

All of the unit of energy is in eV. Detailed value of eLDA} is in {TOTE.UP}. For insulators, the Fermi energy is at the middle of band. For metals, one shot GW can be problematic if we consider the self-consistency of the Fermi energy.

q : q vector

state: Band index n for valence.

SEx:

SExcore:

SEc:

vxc: LDA exchange correlation energy.

dSE: dSEnoZ

dSEnoZ: = SEx + SExcore + SEc - vxc

eLDA: LDA eigenvalues.

eQP: QP energy. +dSE

eQPnoZ: QP energy without . +dSEnoZ

eHF: HF energy of 1st iteration. +SEx + SExcore -vxc Z: Z factor.

FWHM=2Z*S_{img}: Quasi-particle life time.

ReS(elda):

NOTE: QPU for gwsc is a little different. No Z and no life time shown. Shown eQP is just the eigenvalues of starting point of lmf.

TOTE.UP

numerical detailed values of QPU. TOTE.DN for QPD

In one-shot GW gw_lmfh, TOTE.UP contains LDA and QP energies. It contains two kind of QP energies {\tt QP QPnoZ}.

__mixsig

mixing file for sigm.foobar

sigm

self-energy file in the expansion of eigenfunctions of .

Product basis

The product basis section in GWinput is given as follows. Recall that the product basis is made of the product basis within MT and the interstitial plane waves (IPWs). From the <PRODUCT_BASIS> table, we generate possible product basis of atomic functions within MTs.

Product basis is originally given by F.Aryasetiawan and O.Gunnarsson at https://journals.aps.org/prb/abstract/10.1103/PhysRevB.49.16214 The mixed product basis https://doi.org/10.1016/S0038-1098(02)00028-5 is the successor of original.

<PRODUCT_BASIS> 
  tolerance to remove products due to poor linear-independency
   1d-3 ! =tolopt; larger gives smaller num. of product basis. See lbas and lbasC, which are output of hbasfp0.
  lcutmx(atom) = maximum l-cutoff for the product basis.  =4 is required for atoms with valence d, like Ni Ga
   4  4
  atom   l  nnvv  nnc ! Do not touch. nnvv: num. of radial functions (valence) on the augmentation-waves.  nnc: num. for core.
    1    0    2    3
    1    1    2    2
    1    2    3    0
    1    3    2    0
    1    4    2    0
    2    0    2    3
    2    1    2    2
    2    2    2    1
    2    3    2    0
    2    4    2    0
  atom   l    n  occ unocc  ! Valence(1=yes,0=no) ! You can set 0 or 1 to give the groups 'occ' and 'unocc'
    1    0    1    1    1   ! 4s_phi    -----
    1    0    2    0    0   ! 4s_phidot
    1    1    1    1    1   ! 4p_phi   
    1    1    2    0    0   ! 4p_phidot
    1    2    1    0    1   ! 4d_phi   
    1    2    2    0    0   ! 4d_phidot
    1    2    3    1    0   ! 3d_phiz  
    1    3    1    0    1   ! 4f_phi   
    1    3    2    0    0   ! 4f_phidot
    1    4    1    0    0   ! 5g_phi   
    1    4    2    0    0   ! 5g_phidot
    2    0    1    1    1   ! 4s_phi    -----
    2    0    2    0    0   ! 4s_phidot
    2    1    1    1    1   ! 4p_phi   
    2    1    2    0    0   ! 4p_phidot
    2    2    1    0    1   ! 4d_phi   
    2    2    2    0    0   ! 4d_phidot
    2    3    1    0    1   ! 4f_phi   
    2    3    2    0    0   ! 4f_phidot
    2    4    1    0    0   ! 5g_phi   
    2    4    2    0    0   ! 5g_phidot
  atom   l    n  occ unocc  ForX0 ForSxc ! Core (1=yes, 0=no) <-- Obsolate from here on. But do not change.
    1    0    1    0    0      0    0    ! 1S -----
    1    0    2    0    0      0    0    ! 2S
    1    0    3    0    0      0    0    ! 3S
    1    1    1    0    0      0    0    ! 2P
    1    1    2    0    0      0    0    ! 3P
    2    0    1    0    0      0    0    ! 1S -----
    2    0    2    0    0      0    0    ! 2S
    2    0    3    0    0      0    0    ! 3S
    2    1    1    0    0      0    0    ! 2P
    2    1    2    0    0      0    0    ! 3P
    2    2    1    0    0      0    0    ! 3D
</PRODUCT_BASIS>

tolerance: cut off of linear-dependency of product basis. If we like to reduce computational size 1d-2 is a possiblity.`
lcutmx: The integers next to lcutmx(atom).... This is cutoff for product basis for each atomic sites. The integers give the maximum angular momentum for the product basis for atomic sites. In our experience, lcutmx=4 is required when the valence electrons exist. For oxygen 2 is fine. For 4f/5f atoms we need 6. SiteInfo.lmchk shows atom order (SITE order in ctrl file).
Keep a blocks as it is. " atom l nnvv nnc ..." shows how many radial functions for cores and valence electrons for each atom and l. nnvv=2 in the case of and ; nnvv=3 in the case to add the local orbital in addition.
There are two blocks after the line atom l n occ unocc :Valence(1=yes, 0=no) and after atom l n occ unocc ForX0 ForSxc ! Core (1=yes, 0=no) These are used to choose atomic functions to construct the product basis. The product basis are generated from the products of two atomic basis.
n=1 with the comment 4p_phi indicates (n=1), n=2 with 4p_phidot for , and n=3 for 3d_phiz with the local orbital (n=3).
The switches for columns occ and unocc can take 0 (not included) or 1 (included). With the switch, we can construct two groups of orbitals, occ and unocc. With the switches, we see the group occ= for atom 1. The group uocc=. occ and unocc roughly corresponds to occupied and unoccupied orbitals. Usually we don't include for calcultions to have smaller numner of product basis. But it should be better to be included. Then any product of combinations occ unocc = are included as for the basis of the product basis. But we reduce the number of products with the linear dependency. We have to consider not only the product of radial parts, but also synthesis of .
Last section is obsolate. Each line of the last section are
```
  atom   l    n  occ unocc   ForX0 ForSxc :CoreState(1=yes, 0=no)
    1    2    1    A    x      B    C
```
We generally set A=B=C=0. This setting was for the concept of CORE1 and CORE2 in EQ.35 in 2007 paper. In our recent calculations, we do not use CORE2.Thus these lines are osbolate (keep them as they are).

MEMO

We need to explain how to set Gamma-cell averaged .
ecaljdetails Details of ecalj algorithm. This should be revised.

gwsc: a script to run QSGW calculation ​

Usage ​

-np NP ​

-np2 NP2 ​

--gpu ​

--mp ​

nloop ​

extension ​

Options ​

--keepwv ​

--nb=X ​

--nwpara=X ​

--tetwtk ​

--skipGS ​

--normcheck ​

--ntqxx ​

Cautions ​

Other scripts ​

Files used in gwsc ​

lmfa ​

atmpnu* ​

__atm.foobar ​

lmf ​

rst.foobar ​

QPLIST*.chk ​

__HAMindex ​

__mix.foobar ​

lmf --jobgw=0 ​

NLAindx.chk ​

__HAMindex0 ​

QBZ.chk ​

qg4gw ​

__QGpsi, __QGcou ​

__BZDATA ​

lmf --jobgw=1 ​

@MNLA_core.chk ​

@MNLA_CPHI ​

hbe.d.chk ​

__PHIVC ​

__MTOindex ​

__vxcevec* ​

GEIG,__CPHI,__EValue ​

PPOVLGG, PPOVLI, PPOVLG, PPOVL0 ​

__VXCFP ​

heftet --job=1 ​

EFERMI ​

hbasfp0 (we have --job=3 for core and --job=0 for valence) ​

__BASFP* ​

__PPBRD* ​

hvccfp0 ​

__Vcoud* , __WV.d ​

hx0fp0 ​

__WV.d ​

__WVR ​

__WVI ​

freq_r ​

hsfp0_sc (Core exhcange --job=3, valence exchange --job=1, and valence correlation --job=2) ​

SEXcoreU,SEXcore2U : ​

SEU,SEX2U ​

SECU,SEC2U: ​

XCU ​

lqpe ​

QPU, QPD ​

TOTE.UP ​

__mixsig ​

sigm ​

Product basis ​

MEMO ​