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https://github.com/pfloos/quack
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correct bug in evGW
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@ -1,5 +1,5 @@
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# nAt nEla nElb nCore nRyd
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2 1 1 0 0
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# Znuc x y z
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H 0.0 0.0 0.0
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H 0.0 0.0 1.4
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H 0. 0. 0.
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H 0. 0. 1.4
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47
input/basis
47
input/basis
@ -1,35 +1,18 @@
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1 9
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S 8
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1 2940.0000000 0.0006800
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2 441.2000000 0.0052360
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3 100.5000000 0.0266060
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4 28.4300000 0.0999930
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5 9.1690000 0.2697020
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6 3.1960000 0.4514690
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7 1.1590000 0.2950740
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8 0.1811000 0.0125870
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S 8
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1 2940.0000000 -0.0001230
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2 441.2000000 -0.0009660
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3 100.5000000 -0.0048310
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4 28.4300000 -0.0193140
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5 9.1690000 -0.0532800
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6 3.1960000 -0.1207230
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7 1.1590000 -0.1334350
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8 0.1811000 0.5307670
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1 3
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S 3
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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S 1
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1 0.0589000 1.0000000
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1 0.1220000 1.0000000
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P 1
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1 0.7270000 1.0000000
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2 3
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S 3
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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S 1
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1 0.0187700 1.0000000
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P 3
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1 3.6190000 0.0291110
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2 0.7110000 0.1693650
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3 0.1951000 0.5134580
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1 0.1220000 1.0000000
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P 1
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1 0.0601800 1.0000000
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P 1
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1 0.0085000 1.0000000
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D 1
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1 0.2380000 1.0000000
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D 1
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1 0.0740000 1.0000000
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1 0.7270000 1.0000000
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@ -7,11 +7,11 @@
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# drCCD rCCD lCCD pCCD
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F F F F
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# CIS RPA RPAx ppRPA ADC
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F F F T F
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F F F F F
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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# G0W0 evGW qsGW
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F F F
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F T F
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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@ -1,4 +1,5 @@
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# nAt nEla nElb nCore nRyd
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1 2 2 0 0
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2 1 1 0 0
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# Znuc x y z
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Be 0.0 0.0 0.0
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H 0. 0. 0.
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H 0. 0. 1.4
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@ -1,3 +1,4 @@
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1
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2
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Be 0.0000000000 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 0.7408481486
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@ -9,8 +9,8 @@
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# GF: maxSCF thresh DIIS n_diis lin renorm
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256 0.00001 T 5 T 3
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# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
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256 0.00001 T 5 F F T F F F T 0.000
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256 0.00001 T 5 F F F F F F T 0.000
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# ACFDT: AC Kx XBS
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T F T
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F F T
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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1000000 100000 10 0.3 10000 1234 T
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47
input/weight
47
input/weight
@ -1,35 +1,18 @@
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1 9
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S 8
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1 2940.0000000 0.0006800
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2 441.2000000 0.0052360
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3 100.5000000 0.0266060
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4 28.4300000 0.0999930
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5 9.1690000 0.2697020
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6 3.1960000 0.4514690
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7 1.1590000 0.2950740
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8 0.1811000 0.0125870
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S 8
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1 2940.0000000 -0.0001230
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2 441.2000000 -0.0009660
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3 100.5000000 -0.0048310
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4 28.4300000 -0.0193140
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5 9.1690000 -0.0532800
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6 3.1960000 -0.1207230
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7 1.1590000 -0.1334350
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8 0.1811000 0.5307670
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1 3
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S 3
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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S 1
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1 0.0589000 1.0000000
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1 0.1220000 1.0000000
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P 1
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1 0.7270000 1.0000000
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2 3
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S 3
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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S 1
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1 0.0187700 1.0000000
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P 3
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1 3.6190000 0.0291110
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2 0.7110000 0.1693650
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3 0.1951000 0.5134580
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1 0.1220000 1.0000000
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P 1
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1 0.0601800 1.0000000
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P 1
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1 0.0085000 1.0000000
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D 1
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1 0.2380000 1.0000000
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D 1
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1 0.0740000 1.0000000
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1 0.7270000 1.0000000
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@ -648,7 +648,7 @@ program QuAcK
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call cpu_time(start_evGW)
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call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA,G0W,GW0, &
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singlet_manifold,triplet_manifold,linGW,eta, &
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singlet_manifold,triplet_manifold,eta, &
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nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,Hc,H,ERI_MO_basis,PHF,cHF,eHF,eG0W0)
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call cpu_time(end_evGW)
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@ -714,6 +714,10 @@ program QuAcK
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end if
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!------------------------------------------------------------------------
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! Perform evGT calculatiom
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Information for Monte Carlo calculations
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!------------------------------------------------------------------------
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