From a0b8383971231bd90c4423ee4841f6142e2f5d8c Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Wed, 15 Apr 2020 09:34:41 +0200 Subject: [PATCH] correct bug in evGW --- examples/molecule.H2 | 6 +++--- input/basis | 47 ++++++++++++++------------------------------ input/methods | 4 ++-- input/molecule | 5 +++-- input/molecule.xyz | 5 +++-- input/options | 4 ++-- input/weight | 47 ++++++++++++++------------------------------ src/QuAcK/QuAcK.f90 | 6 +++++- 8 files changed, 48 insertions(+), 76 deletions(-) diff --git a/examples/molecule.H2 b/examples/molecule.H2 index 8076140..81c624a 100644 --- a/examples/molecule.H2 +++ b/examples/molecule.H2 @@ -1,5 +1,5 @@ # nAt nEla nElb nCore nRyd - 2 1 1 0 0 + 2 1 1 0 0 # Znuc x y z - H 0.0 0.0 0.0 - H 0.0 0.0 1.4 + H 0. 0. 0. + H 0. 0. 1.4 diff --git a/input/basis b/input/basis index 6d7be41..fb05e68 100644 --- a/input/basis +++ b/input/basis @@ -1,35 +1,18 @@ -1 9 -S 8 - 1 2940.0000000 0.0006800 - 2 441.2000000 0.0052360 - 3 100.5000000 0.0266060 - 4 28.4300000 0.0999930 - 5 9.1690000 0.2697020 - 6 3.1960000 0.4514690 - 7 1.1590000 0.2950740 - 8 0.1811000 0.0125870 -S 8 - 1 2940.0000000 -0.0001230 - 2 441.2000000 -0.0009660 - 3 100.5000000 -0.0048310 - 4 28.4300000 -0.0193140 - 5 9.1690000 -0.0532800 - 6 3.1960000 -0.1207230 - 7 1.1590000 -0.1334350 - 8 0.1811000 0.5307670 +1 3 +S 3 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 S 1 - 1 0.0589000 1.0000000 + 1 0.1220000 1.0000000 +P 1 + 1 0.7270000 1.0000000 +2 3 +S 3 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 S 1 - 1 0.0187700 1.0000000 -P 3 - 1 3.6190000 0.0291110 - 2 0.7110000 0.1693650 - 3 0.1951000 0.5134580 + 1 0.1220000 1.0000000 P 1 - 1 0.0601800 1.0000000 -P 1 - 1 0.0085000 1.0000000 -D 1 - 1 0.2380000 1.0000000 -D 1 - 1 0.0740000 1.0000000 + 1 0.7270000 1.0000000 diff --git a/input/methods b/input/methods index 45e3ff4..949e2e0 100644 --- a/input/methods +++ b/input/methods @@ -7,11 +7,11 @@ # drCCD rCCD lCCD pCCD F F F F # CIS RPA RPAx ppRPA ADC - F F F T F + F F F F F # G0F2 evGF2 G0F3 evGF3 F F F F # G0W0 evGW qsGW - F F F + F T F # G0T0 evGT qsGT F F F # MCMP2 diff --git a/input/molecule b/input/molecule index 6a6f6d1..81c624a 100644 --- a/input/molecule +++ b/input/molecule @@ -1,4 +1,5 @@ # nAt nEla nElb nCore nRyd - 1 2 2 0 0 + 2 1 1 0 0 # Znuc x y z - Be 0.0 0.0 0.0 + H 0. 0. 0. + H 0. 0. 1.4 diff --git a/input/molecule.xyz b/input/molecule.xyz index 8023e37..6edc99d 100644 --- a/input/molecule.xyz +++ b/input/molecule.xyz @@ -1,3 +1,4 @@ - 1 + 2 - Be 0.0000000000 0.0000000000 0.0000000000 + H 0.0000000000 0.0000000000 0.0000000000 + H 0.0000000000 0.0000000000 0.7408481486 diff --git a/input/options b/input/options index 7881bfa..f2ec2c1 100644 --- a/input/options +++ b/input/options @@ -9,8 +9,8 @@ # GF: maxSCF thresh DIIS n_diis lin renorm 256 0.00001 T 5 T 3 # GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta - 256 0.00001 T 5 F F T F F F T 0.000 + 256 0.00001 T 5 F F F F F F T 0.000 # ACFDT: AC Kx XBS - T F T + F F T # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift 1000000 100000 10 0.3 10000 1234 T diff --git a/input/weight b/input/weight index 6d7be41..fb05e68 100644 --- a/input/weight +++ b/input/weight @@ -1,35 +1,18 @@ -1 9 -S 8 - 1 2940.0000000 0.0006800 - 2 441.2000000 0.0052360 - 3 100.5000000 0.0266060 - 4 28.4300000 0.0999930 - 5 9.1690000 0.2697020 - 6 3.1960000 0.4514690 - 7 1.1590000 0.2950740 - 8 0.1811000 0.0125870 -S 8 - 1 2940.0000000 -0.0001230 - 2 441.2000000 -0.0009660 - 3 100.5000000 -0.0048310 - 4 28.4300000 -0.0193140 - 5 9.1690000 -0.0532800 - 6 3.1960000 -0.1207230 - 7 1.1590000 -0.1334350 - 8 0.1811000 0.5307670 +1 3 +S 3 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 S 1 - 1 0.0589000 1.0000000 + 1 0.1220000 1.0000000 +P 1 + 1 0.7270000 1.0000000 +2 3 +S 3 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 S 1 - 1 0.0187700 1.0000000 -P 3 - 1 3.6190000 0.0291110 - 2 0.7110000 0.1693650 - 3 0.1951000 0.5134580 + 1 0.1220000 1.0000000 P 1 - 1 0.0601800 1.0000000 -P 1 - 1 0.0085000 1.0000000 -D 1 - 1 0.2380000 1.0000000 -D 1 - 1 0.0740000 1.0000000 + 1 0.7270000 1.0000000 diff --git a/src/QuAcK/QuAcK.f90 b/src/QuAcK/QuAcK.f90 index 3175bc6..da24f7a 100644 --- a/src/QuAcK/QuAcK.f90 +++ b/src/QuAcK/QuAcK.f90 @@ -648,7 +648,7 @@ program QuAcK call cpu_time(start_evGW) call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA,G0W,GW0, & - singlet_manifold,triplet_manifold,linGW,eta, & + singlet_manifold,triplet_manifold,eta, & nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,Hc,H,ERI_MO_basis,PHF,cHF,eHF,eG0W0) call cpu_time(end_evGW) @@ -714,6 +714,10 @@ program QuAcK end if +!------------------------------------------------------------------------ +! Perform evGT calculatiom +!------------------------------------------------------------------------ + !------------------------------------------------------------------------ ! Information for Monte Carlo calculations !------------------------------------------------------------------------