4
1
mirror of https://github.com/pfloos/quack synced 2024-06-22 21:22:20 +02:00

remove useless routines

This commit is contained in:
Pierre-Francois Loos 2023-07-31 14:47:09 +02:00
parent 5620965a87
commit 29f3312cfc
6 changed files with 17 additions and 2774 deletions

View File

@ -15,5 +15,5 @@
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
F F F F F F
# G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh
F F F F F F
T F F F F F
# * unrestricted version available

View File

@ -11,7 +11,7 @@
# GW: maxSCF thresh DIIS n_diis lin eta TDA_W reg
256 0.00001 T 5 T 0.0 F F
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
256 0.00001 T 5 F 0.0 T F
256 0.00001 T 5 T 0.0 F F
# ACFDT: AC Kx XBS
F F T
# BSE: phBSE phBSE2 ppBSE dBSE dTDA

View File

@ -72,6 +72,9 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
! Dimensions of the pp-RPA linear reponse matrices
! nOOs = nO*(nO + 1)/2
! nVVs = nV*(nV + 1)/2
nOOs = nO*nO
nVVs = nV*nV
@ -93,6 +96,7 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
!----------------------------------------------
ispin = 1
! iblock = 1
iblock = 3
! Compute linear response
@ -115,6 +119,7 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
!----------------------------------------------
ispin = 2
! iblock = 2
iblock = 4
! Compute linear response
@ -133,15 +138,21 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
call print_excitation_energies('ppRPA (N-2)',iblock,nOOt,Om2t)
!----------------------------------------------
! Compute T-matrix version of the self-energy
! Compute excitation densities
!----------------------------------------------
! iblock = 1
iblock = 3
call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
! iblock = 2
iblock = 4
call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
!----------------------------------------------
! Compute T-matrix version of the self-energy
!----------------------------------------------
call GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s, &
Om1t,rho1t,Om2t,rho2t,EcGM,Sig,Z)
@ -173,6 +184,7 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
! Compute the ppRPA correlation energy
ispin = 1
! iblock = 1
iblock = 3
allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))
@ -186,6 +198,7 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
deallocate(Bpp,Cpp,Dpp)
ispin = 2
! iblock = 2
iblock = 4
allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))

View File

@ -59,6 +59,7 @@ subroutine GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,Om1s
Sig(p) = Sig(p) + num*eps/(eps**2 + eta**2)
Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
enddo

View File

@ -1,7 +0,0 @@
#!/bin/bash -x
git clone https://github.com/Reference-LAPACK/lapack-release.git
cd lapack-release
cp make.inc.example make.inc
make -j 8
mv librefblas.a liblapack.a libtmglib.a /Users/loos/Dropbox/quack/lib

File diff suppressed because it is too large Load Diff