From cfc910fb2657f07b0166531ad4ea9747cc4335d2 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 14 Apr 2020 15:59:34 +0200 Subject: [PATCH] lr from Toto --- GoQCaml | 3 ++- input/basis | 33 ++++++--------------------------- input/molecule | 5 ++--- input/molecule.xyz | 5 ++--- input/weight | 33 ++++++--------------------------- src/QuAcK/Bethe_Salpeter.f90 | 4 ++-- src/QuAcK/QuAcK.f90 | 2 +- 7 files changed, 21 insertions(+), 64 deletions(-) diff --git a/GoQCaml b/GoQCaml index 881460c..5ab2190 100755 --- a/GoQCaml +++ b/GoQCaml @@ -1,4 +1,5 @@ #! /bin/bash cd int -../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz +../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz +###../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz -m 0.5 diff --git a/input/basis b/input/basis index 69b24c8..6796e3b 100644 --- a/input/basis +++ b/input/basis @@ -1,30 +1,9 @@ -1 6 +1 3 S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 + 1 38.3600000 0.0238090 + 2 5.7700000 0.1548910 + 3 1.2400000 0.4699870 S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 + 1 0.2976000 1.0000000 P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -D 1 - 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 + 1 1.2750000 1.0000000 diff --git a/input/molecule b/input/molecule index 8076140..c78e87e 100644 --- a/input/molecule +++ b/input/molecule @@ -1,5 +1,4 @@ # nAt nEla nElb nCore nRyd - 2 1 1 0 0 + 1 1 1 0 0 # Znuc x y z - H 0.0 0.0 0.0 - H 0.0 0.0 1.4 + He 0.0 0.0 0.0 diff --git a/input/molecule.xyz b/input/molecule.xyz index 6edc99d..797b5fc 100644 --- a/input/molecule.xyz +++ b/input/molecule.xyz @@ -1,4 +1,3 @@ - 2 + 1 - H 0.0000000000 0.0000000000 0.0000000000 - H 0.0000000000 0.0000000000 0.7408481486 + He 0.0000000000 0.0000000000 0.0000000000 diff --git a/input/weight b/input/weight index 69b24c8..6796e3b 100644 --- a/input/weight +++ b/input/weight @@ -1,30 +1,9 @@ -1 6 +1 3 S 3 - 1 33.8700000 0.0060680 - 2 5.0950000 0.0453080 - 3 1.1590000 0.2028220 + 1 38.3600000 0.0238090 + 2 5.7700000 0.1548910 + 3 1.2400000 0.4699870 S 1 - 1 0.3258000 1.0000000 -S 1 - 1 0.1027000 1.0000000 + 1 0.2976000 1.0000000 P 1 - 1 1.4070000 1.0000000 -P 1 - 1 0.3880000 1.0000000 -D 1 - 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 + 1 1.2750000 1.0000000 diff --git a/src/QuAcK/Bethe_Salpeter.f90 b/src/QuAcK/Bethe_Salpeter.f90 index 60a133f..b0932ac 100644 --- a/src/QuAcK/Bethe_Salpeter.f90 +++ b/src/QuAcK/Bethe_Salpeter.f90 @@ -45,7 +45,7 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, & call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, & rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) - call print_excitation('BSE ',ispin,nS,Omega(:,ispin)) + call print_excitation('BSE ',ispin,nS,Omega(:,ispin)) end if @@ -62,7 +62,7 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, & call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, & rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) - call print_excitation('BSE ',ispin,nS,Omega(:,ispin)) + call print_excitation('BSE ',ispin,nS,Omega(:,ispin)) end if diff --git a/src/QuAcK/QuAcK.f90 b/src/QuAcK/QuAcK.f90 index ade538d..3175bc6 100644 --- a/src/QuAcK/QuAcK.f90 +++ b/src/QuAcK/QuAcK.f90 @@ -714,7 +714,6 @@ program QuAcK end if - !------------------------------------------------------------------------ ! Information for Monte Carlo calculations !------------------------------------------------------------------------ @@ -804,6 +803,7 @@ program QuAcK write(*,*) end if + !------------------------------------------------------------------------ ! End of QuAcK !------------------------------------------------------------------------