PTEROSOR/QuAcK
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fixing antoine

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This commit is contained in:
Pierre-Francois Loos 2023-07-02 16:21:14 +02:00
parent 4334ce3ee6
commit af5d4f4226
6 changed files with 13 additions and 15 deletions
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4
input/methods
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@ -11,9 +11,9 @@
# RPA* RPAx* crRPA ppRPA
F F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F
T F F F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
T F F F F F
# G0T0 evGT qsGT ehG0T0
F F F F
T F F T
# * unrestricted version available

2
input/options
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@ -9,7 +9,7 @@
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
256 0.00001 T 5 T 0.0 0 F
# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W reg
256 0.00001 T 5 F 1000 F F F T
256 0.00001 T 5 T 0.0 F F F F
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
10 0.00001 T 5 T 0.0 F F
# ACFDT: AC Kx XBS

2
src/GT/ehGT_self_energy_diag.f90
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@ -66,7 +66,7 @@ subroutine ehGT_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,EcGM,Sig
do a=nO+1,nBas-nR
do m=1,nS
eps = e(a) - e(i) + Om(m)
EcGM = EcGM - 2d0*rhoL(a,i,m)*rhoR(a,i,m)*eps/(eps**2 + eta**2)
EcGM = EcGM - rhoL(i,a,m)*rhoR(i,a,m)*eps/(eps**2 + eta**2)
end do
end do
end do

3
src/GW/evGW.f90
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@ -1,5 +1,6 @@
subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE, &
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0W0)
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF, &
cHF,eHF,Vxc,eG0W0)
! Perform self-consistent eigenvalue-only GW calculation

15
src/RPA/sort_ppRPA.f90
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@ -203,24 +203,21 @@ subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
allocate(S1(nVV,nVV),S2(nOO,nOO),O1(nVV,nVV),O2(nOO,nOO))
allocate(tmp1(nOO+nVV,nVV),tmp2(nOO+nVV,nOO))
call dgemm ('N', 'N', nOO+nVV, nVV, nOO+nVV, 1d0, M, nOO+nVV, Z1, nOO+nVV, 0d0, tmp1, nOO+nVV)
call dgemm ('T', 'N', nVV , nVV, nOO+nVV, 1d0, Z1, nOO+nVV, tmp1, nOO+nVV, 0d0, S1, nVV)
if(nVV > 0) call dgemm ('N', 'N', nOO+nVV, nVV, nOO+nVV, 1d0, M, nOO+nVV, Z1, nOO+nVV, 0d0, tmp1, nOO+nVV)
if(nVV > 0) call dgemm ('T', 'N', nVV , nVV, nOO+nVV, 1d0, Z1, nOO+nVV, tmp1, nOO+nVV, 0d0, S1, nVV)
!S1 = + matmul(transpose(Z1),matmul(M,Z1))
call dgemm ('N', 'N', nOO+nVV, nOO, nOO+nVV, 1d0, M, nOO+nVV, -1d0*Z2, nOO+nVV, 0d0, tmp2, nOO+nVV)
call dgemm ('T', 'N', nOO , nOO, nOO+nVV, 1d0, Z2, nOO+nVV, tmp2, nOO+nVV, 0d0, S2, nOO)
if(nOO > 0) call dgemm ('N', 'N', nOO+nVV, nOO, nOO+nVV, 1d0, M, nOO+nVV, -1d0*Z2, nOO+nVV, 0d0, tmp2, nOO+nVV)
if(nOO > 0) call dgemm ('T', 'N', nOO , nOO, nOO+nVV, 1d0, Z2, nOO+nVV, tmp2, nOO+nVV, 0d0, S2, nOO)
! S2 = - matmul(transpose(Z2),matmul(M,Z2))
if(nVV > 0) call orthogonalization_matrix(1,nVV,S1,O1)
if(nOO > 0) call orthogonalization_matrix(1,nOO,S2,O2)
write (*,*) 'OK SO FAR'
!Z1 = matmul(Z1,O1)
call dgemm ('N', 'N', nOO+nVV,nVV,nVV, 1d0, Z1, nOO+nVV, O1, nVV,0d0, tmp1, nOO+nVV)
if(nVV > 0) call dgemm ('N', 'N', nOO+nVV,nVV,nVV, 1d0, Z1, nOO+nVV, O1, nVV,0d0, tmp1, nOO+nVV)
Z1 = tmp1
call dgemm ('N', 'N', nOO+nVV,nOO,nOO, 1d0, Z2, nOO+nVV, O2, nOO,0d0, tmp2, nOO+nVV)
if(nOO > 0) call dgemm ('N', 'N', nOO+nVV,nOO,nOO, 1d0, Z2, nOO+nVV, O2, nOO,0d0, tmp2, nOO+nVV)
Z2 = tmp2
! Define submatrices X1, Y1, X2, & Y2

2
src/utils/read_basis.f90
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@ -166,7 +166,7 @@ subroutine read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KSh
close(unit=2)
Calculate number of basis functions
! Calculate number of basis functions
nBas = 0
do iShell=1,nShell