From 8433bf92810cbf4cd0f1e0923947d0137c427cbc Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Mon, 13 Apr 2020 22:56:49 +0200 Subject: [PATCH] bug print --- input/basis | 45 +++++++++++---------------------------------- input/methods | 4 ++-- input/molecule | 4 ++-- input/molecule.xyz | 2 +- input/options | 2 +- input/weight | 45 +++++++++++---------------------------------- src/QuAcK/G0T0.f90 | 8 ++++---- 7 files changed, 32 insertions(+), 78 deletions(-) diff --git a/input/basis b/input/basis index 6f3d2a9..c08616f 100644 --- a/input/basis +++ b/input/basis @@ -1,39 +1,16 @@ -1 10 -S 8 - 1 24350.0000000 0.0005020 - 2 3650.0000000 0.0038810 - 3 829.6000000 0.0199970 - 4 234.0000000 0.0784180 - 5 75.6100000 0.2296760 - 6 26.7300000 0.4327220 - 7 9.9270000 0.3506420 - 8 1.1020000 -0.0076450 -S 8 - 1 24350.0000000 -0.0001180 - 2 3650.0000000 -0.0009150 - 3 829.6000000 -0.0047370 - 4 234.0000000 -0.0192330 - 5 75.6100000 -0.0603690 - 6 26.7300000 -0.1425080 - 7 9.9270000 -0.1777100 - 8 1.1020000 0.6058360 +1 6 +S 4 + 1 234.0000000 0.0025870 + 2 35.1600000 0.0195330 + 3 7.9890000 0.0909980 + 4 2.2120000 0.2720500 S 1 - 1 2.8360000 1.0000000 + 1 0.6669000 1.0000000 S 1 - 1 0.3782000 1.0000000 -P 3 - 1 54.7000000 0.0171510 - 2 12.4300000 0.1076560 - 3 3.6790000 0.3216810 + 1 0.2089000 1.0000000 P 1 - 1 1.1430000 1.0000000 + 1 3.0440000 1.0000000 P 1 - 1 0.3300000 1.0000000 + 1 0.7580000 1.0000000 D 1 - 1 4.0140000 1.0000000 -D 1 - 1 1.0960000 1.0000000 -F 1 - 1 2.5440000 1.0000000 - - + 1 1.9650000 1.0000000 diff --git a/input/methods b/input/methods index c1d2dda..9366cdc 100644 --- a/input/methods +++ b/input/methods @@ -11,8 +11,8 @@ # G0F2 evGF2 G0F3 evGF3 F F F F # G0W0 evGW qsGW - F F F -# G0T0 evGT qsGT T F F +# G0T0 evGT qsGT + F F F # MCMP2 F diff --git a/input/molecule b/input/molecule index edeba31..c78e87e 100644 --- a/input/molecule +++ b/input/molecule @@ -1,4 +1,4 @@ # nAt nEla nElb nCore nRyd - 1 5 5 0 0 + 1 1 1 0 0 # Znuc x y z - Ne 0.0 0.0 0.0 + He 0.0 0.0 0.0 diff --git a/input/molecule.xyz b/input/molecule.xyz index 1c70680..797b5fc 100644 --- a/input/molecule.xyz +++ b/input/molecule.xyz @@ -1,3 +1,3 @@ 1 - Ne 0.0000000000 0.0000000000 0.0000000000 + He 0.0000000000 0.0000000000 0.0000000000 diff --git a/input/options b/input/options index 8efc658..7881bfa 100644 --- a/input/options +++ b/input/options @@ -9,7 +9,7 @@ # 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 F F F F T 0.000 + 256 0.00001 T 5 F F T F F F T 0.000 # ACFDT: AC Kx XBS T F T # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift diff --git a/input/weight b/input/weight index 6f3d2a9..c08616f 100644 --- a/input/weight +++ b/input/weight @@ -1,39 +1,16 @@ -1 10 -S 8 - 1 24350.0000000 0.0005020 - 2 3650.0000000 0.0038810 - 3 829.6000000 0.0199970 - 4 234.0000000 0.0784180 - 5 75.6100000 0.2296760 - 6 26.7300000 0.4327220 - 7 9.9270000 0.3506420 - 8 1.1020000 -0.0076450 -S 8 - 1 24350.0000000 -0.0001180 - 2 3650.0000000 -0.0009150 - 3 829.6000000 -0.0047370 - 4 234.0000000 -0.0192330 - 5 75.6100000 -0.0603690 - 6 26.7300000 -0.1425080 - 7 9.9270000 -0.1777100 - 8 1.1020000 0.6058360 +1 6 +S 4 + 1 234.0000000 0.0025870 + 2 35.1600000 0.0195330 + 3 7.9890000 0.0909980 + 4 2.2120000 0.2720500 S 1 - 1 2.8360000 1.0000000 + 1 0.6669000 1.0000000 S 1 - 1 0.3782000 1.0000000 -P 3 - 1 54.7000000 0.0171510 - 2 12.4300000 0.1076560 - 3 3.6790000 0.3216810 + 1 0.2089000 1.0000000 P 1 - 1 1.1430000 1.0000000 + 1 3.0440000 1.0000000 P 1 - 1 0.3300000 1.0000000 + 1 0.7580000 1.0000000 D 1 - 1 4.0140000 1.0000000 -D 1 - 1 1.0960000 1.0000000 -F 1 - 1 2.5440000 1.0000000 - - + 1 1.9650000 1.0000000 diff --git a/src/QuAcK/G0T0.f90 b/src/QuAcK/G0T0.f90 index 2b54b18..c2d12d3 100644 --- a/src/QuAcK/G0T0.f90 +++ b/src/QuAcK/G0T0.f90 @@ -197,10 +197,10 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m write(*,*) write(*,*)'-------------------------------------------------------------------------------' - write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 correlation energy (singlet) =',EcRPA(1) - write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 correlation energy (triplet) =',EcRPA(2) - write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 correlation energy =',EcRPA(1) + EcRPA(2) - write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2) + write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0T0 correlation energy (singlet) =',EcRPA(1) + write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0T0 correlation energy (triplet) =',EcRPA(2) + write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0T0 correlation energy =',EcRPA(1) + EcRPA(2) + write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0T0 total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2) write(*,*)'-------------------------------------------------------------------------------' write(*,*)