From 5441aa845a0c232cff13d36c4091f9201366c9ce Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Mon, 13 Apr 2020 23:05:19 +0200 Subject: [PATCH] bug print --- input/basis | 34 ++++++++++++++++++++++++---------- input/methods | 4 ++-- input/molecule | 5 +++-- input/molecule.xyz | 5 +++-- input/weight | 34 ++++++++++++++++++++++++---------- src/QuAcK/G0T0.f90 | 32 ++++++++++++++++---------------- 6 files changed, 72 insertions(+), 42 deletions(-) diff --git a/input/basis b/input/basis index c08616f..69b24c8 100644 --- a/input/basis +++ b/input/basis @@ -1,16 +1,30 @@ 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 3 + 1 33.8700000 0.0060680 + 2 5.0950000 0.0453080 + 3 1.1590000 0.2028220 S 1 - 1 0.6669000 1.0000000 + 1 0.3258000 1.0000000 S 1 - 1 0.2089000 1.0000000 + 1 0.1027000 1.0000000 P 1 - 1 3.0440000 1.0000000 + 1 1.4070000 1.0000000 P 1 - 1 0.7580000 1.0000000 + 1 0.3880000 1.0000000 D 1 - 1 1.9650000 1.0000000 + 1 1.0570000 1.0000000 +2 6 +S 3 + 1 33.8700000 0.0060680 + 2 5.0950000 0.0453080 + 3 1.1590000 0.2028220 +S 1 + 1 0.3258000 1.0000000 +S 1 + 1 0.1027000 1.0000000 +P 1 + 1 1.4070000 1.0000000 +P 1 + 1 0.3880000 1.0000000 +D 1 + 1 1.0570000 1.0000000 diff --git a/input/methods b/input/methods index 9366cdc..c1d2dda 100644 --- a/input/methods +++ b/input/methods @@ -11,8 +11,8 @@ # G0F2 evGF2 G0F3 evGF3 F F F F # G0W0 evGW qsGW - T F F -# G0T0 evGT qsGT F F F +# G0T0 evGT qsGT + T F F # MCMP2 F diff --git a/input/molecule b/input/molecule index c78e87e..8076140 100644 --- a/input/molecule +++ b/input/molecule @@ -1,4 +1,5 @@ # nAt nEla nElb nCore nRyd - 1 1 1 0 0 + 2 1 1 0 0 # Znuc x y z - He 0.0 0.0 0.0 + H 0.0 0.0 0.0 + H 0.0 0.0 1.4 diff --git a/input/molecule.xyz b/input/molecule.xyz index 797b5fc..6edc99d 100644 --- a/input/molecule.xyz +++ b/input/molecule.xyz @@ -1,3 +1,4 @@ - 1 + 2 - He 0.0000000000 0.0000000000 0.0000000000 + H 0.0000000000 0.0000000000 0.0000000000 + H 0.0000000000 0.0000000000 0.7408481486 diff --git a/input/weight b/input/weight index c08616f..69b24c8 100644 --- a/input/weight +++ b/input/weight @@ -1,16 +1,30 @@ 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 3 + 1 33.8700000 0.0060680 + 2 5.0950000 0.0453080 + 3 1.1590000 0.2028220 S 1 - 1 0.6669000 1.0000000 + 1 0.3258000 1.0000000 S 1 - 1 0.2089000 1.0000000 + 1 0.1027000 1.0000000 P 1 - 1 3.0440000 1.0000000 + 1 1.4070000 1.0000000 P 1 - 1 0.7580000 1.0000000 + 1 0.3880000 1.0000000 D 1 - 1 1.9650000 1.0000000 + 1 1.0570000 1.0000000 +2 6 +S 3 + 1 33.8700000 0.0060680 + 2 5.0950000 0.0453080 + 3 1.1590000 0.2028220 +S 1 + 1 0.3258000 1.0000000 +S 1 + 1 0.1027000 1.0000000 +P 1 + 1 1.4070000 1.0000000 +P 1 + 1 0.3880000 1.0000000 +D 1 + 1 1.0570000 1.0000000 diff --git a/src/QuAcK/G0T0.f90 b/src/QuAcK/G0T0.f90 index c2d12d3..526959d 100644 --- a/src/QuAcK/G0T0.f90 +++ b/src/QuAcK/G0T0.f90 @@ -102,10 +102,10 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:),ERI(:,:,:,:), & Omega1s(:),X1s(:,:),Y1s(:,:),Omega2s(:),X2s(:,:),Y2s(:,:),EcRPA(ispin)) - EcRPA(ispin) = 1d0*EcRPA(ispin) +! EcRPA(ispin) = 1d0*EcRPA(ispin) - call print_excitation('pp-RPA (N+2)',iblock,nVVs,Omega1s(:)) - call print_excitation('pp-RPA (N-2)',iblock,nOOs,Omega2s(:)) +! call print_excitation('pp-RPA (N+2)',iblock,nVVs,Omega1s(:)) +! call print_excitation('pp-RPA (N-2)',iblock,nOOs,Omega2s(:)) !---------------------------------------------- ! alpha-alpha block @@ -119,11 +119,11 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:),ERI(:,:,:,:), & Omega1t(:),X1t(:,:),Y1t(:,:),Omega2t(:),X2t(:,:),Y2t(:,:),EcRPA(ispin)) - EcRPA(ispin) = 2d0*EcRPA(ispin) +! EcRPA(ispin) = 2d0*EcRPA(ispin) ! EcRPA(ispin) = 3d0*EcRPA(ispin) - call print_excitation('pp-RPA (N+2)',iblock,nVVt,Omega1t(:)) - call print_excitation('pp-RPA (N-2)',iblock,nOOt,Omega2t(:)) +! call print_excitation('pp-RPA (N+2)',iblock,nVVt,Omega1t(:)) +! call print_excitation('pp-RPA (N-2)',iblock,nOOt,Omega2t(:)) !---------------------------------------------- ! Compute T-matrix version of the self-energy @@ -184,16 +184,16 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m ! Compute the ppRPA correlation energy -! ispin = 1 -! iblock = 3 -! call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eG0T0(:),ERI(:,:,:,:), & -! Omega1s(:),X1s(:,:),Y1s(:,:),Omega2s(:),X2s(:,:),Y2s(:,:),EcRPA(ispin)) -! ispin = 2 -! iblock = 4 -! call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eG0T0(:),ERI(:,:,:,:), & -! Omega1t(:),X1t(:,:),Y1t(:,:),Omega2t(:),X2t(:,:),Y2t(:,:),EcRPA(ispin)) -! EcRPA(1) = EcRPA(1) - EcRPA(2) -! EcRPA(2) = 3d0*EcRPA(2) + ispin = 1 + iblock = 3 + call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eG0T0(:),ERI(:,:,:,:), & + Omega1s(:),X1s(:,:),Y1s(:,:),Omega2s(:),X2s(:,:),Y2s(:,:),EcRPA(ispin)) + ispin = 2 + iblock = 4 + call linear_response_pp(iblock,.false.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eG0T0(:),ERI(:,:,:,:), & + Omega1t(:),X1t(:,:),Y1t(:,:),Omega2t(:),X2t(:,:),Y2t(:,:),EcRPA(ispin)) + EcRPA(1) = EcRPA(1) - EcRPA(2) + EcRPA(2) = 3d0*EcRPA(2) write(*,*) write(*,*)'-------------------------------------------------------------------------------'