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rename UGF routines

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This commit is contained in:
Pierre-Francois Loos 2023-07-22 21:02:59 +02:00
parent 3a18f3e28a
commit 1ea1d49a4e
9 changed files with 11 additions and 11 deletions
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2
src/GF/UG0F2.f90
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@ -85,7 +85,7 @@ subroutine UG0F2(BSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,linearize,eta,regula
else else
call unrestricted_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eHF,SigC,Z) call UGF2_self_energy_diag(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eHF,SigC,Z)
end if end if

4
src/GF/unrestricted_self_energy_GF2.f90 → src/GF/UGF2_self_energy.f90
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@ -1,4 +1,4 @@
subroutine unrestricted_self_energy_GF2(nBas,nC,nO,nV,nR,eta,ERI_aa,ERI_ab,ERI_bb,eHF,eGF2,SigC,Z) subroutine UGF2_self_energy(nBas,nC,nO,nV,nR,eta,ERI_aa,ERI_ab,ERI_bb,eHF,eGF2,SigC,Z)
! Perform unrestricted GF2 self-energy and its renormalization factor ! Perform unrestricted GF2 self-energy and its renormalization factor
@ -192,4 +192,4 @@ subroutine unrestricted_self_energy_GF2(nBas,nC,nO,nV,nR,eta,ERI_aa,ERI_ab,ERI_b
Z(:,:) = 1d0/(1d0 - Z(:,:)) Z(:,:) = 1d0/(1d0 - Z(:,:))
end subroutine unrestricted_self_energy_GF2 end subroutine

4
src/GF/unrestricted_self_energy_GF2_diag.f90 → src/GF/UGF2_self_energy_diag.f90
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@ -1,4 +1,4 @@
subroutine unrestricted_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ERI_aa,ERI_ab,ERI_bb,eHF,eGF2,SigC,Z) subroutine UGF2_self_energy_diag(nBas,nC,nO,nV,nR,eta,ERI_aa,ERI_ab,ERI_bb,eHF,eGF2,SigC,Z)
! Perform unrestricted GF2 self-energy and its renormalization factor ! Perform unrestricted GF2 self-energy and its renormalization factor
@ -187,4 +187,4 @@ subroutine unrestricted_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ERI_aa,ERI_ab,
Z(:,:) = 1d0/(1d0 - Z(:,:)) Z(:,:) = 1d0/(1d0 - Z(:,:))
end subroutine unrestricted_self_energy_GF2_diag end subroutine

2
src/GF/evUGF2.f90
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@ -119,7 +119,7 @@ subroutine evUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,spin_conserved,spin_f
else else
call unrestricted_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGF2,SigC,Z) call UGF2_self_energy_diag(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGF2,SigC,Z)
end if end if

2
src/GF/qsUGF2.f90
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@ -184,7 +184,7 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,spin_conserved,spin_f
else else
call unrestricted_self_energy_GF2(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGF2,SigC,Z) call UGF2_self_energy(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGF2,SigC,Z)
end if end if

2
src/GW/UG0W0.f90
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@ -223,7 +223,7 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
end if end if
call GW_UACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip,eta, & call UGW_ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip,eta, &
nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGW,EcAC) nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGW,EcAC)
write(*,*) write(*,*)

2
src/GW/GW_UACFDT.f90 → src/GW/UGW_ACFDT.f90
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@ -1,4 +1,4 @@
subroutine GW_UACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin_flip,eta, & subroutine UGW_ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,spin_conserved,spin_flip,eta, &
nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eW,e,EcAC) nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eW,e,EcAC)
! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem ! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem

2
src/GW/evUGW.f90
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@ -271,7 +271,7 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
end if end if
call GW_UACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip, & call UGW_ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip, &
eta,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eGW,eGW,EcAC) eta,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eGW,eGW,EcAC)
write(*,*) write(*,*)

2
src/GW/qsUGW.f90
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@ -401,7 +401,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
end if end if
call GW_UACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip, & call UGW_ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,spin_conserved,spin_flip, &
eta,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eGW,eGW,EcAC) eta,nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eGW,eGW,EcAC)
write(*,*) write(*,*)