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fix bug in eDFT rcond not initialized

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This commit is contained in:
Pierre-Francois Loos 2022-01-24 10:29:27 +01:00
parent 2fa1010fd9
commit 0f7cde9766
11 changed files with 25 additions and 24 deletions
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12
input/dft
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@ -6,7 +6,7 @@
# GGA = 2: B88,G96,PBE # GGA = 2: B88,G96,PBE
# MGGA = 3: # MGGA = 3:
# Hybrid = 4 HF,B3LYP,PBE # Hybrid = 4 HF,B3LYP,PBE
1 S51 1 S51
# correlation rung: # correlation rung:
# Hartree = 0: H # Hartree = 0: H
# LDA = 1: PW92,VWN3,VWN5,eVWN5 # LDA = 1: PW92,VWN3,VWN5,eVWN5
@ -19,11 +19,11 @@
# Number of states in ensemble (nEns) # Number of states in ensemble (nEns)
2 2
# occupation numbers # occupation numbers
1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
@ -31,7 +31,7 @@
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
# Ensemble weights: wEns(1),...,wEns(nEns-1) # Ensemble weights: wEns(1),...,wEns(nEns-1)
0.6 0.0 0.0 0.5 0.0 0.0
# Ncentered ? # Ncentered ?
F F
# Parameters for CC weight-dependent exchange functional # Parameters for CC weight-dependent exchange functional

2
input/methods
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@ -1,5 +1,5 @@
# RHF UHF KS MOM # RHF UHF KS MOM
F T F F F F T F
# MP2* MP3 MP2-F12 # MP2* MP3 MP2-F12
F F F F F F
# CCD pCCD DCD CCSD CCSD(T) # CCD pCCD DCD CCSD CCSD(T)

4
input/options
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@ -1,11 +1,11 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
1024 0.00001 T 5 1 1 F F 1024 0.00001 T 5 1 1 F F
# MP: # MP:
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
64 0.00001 T 5 64 0.00001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip # spin: TDA singlet triplet spin_conserved spin_flip
F T F T T F T T T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg # GF: maxSCF thresh DIIS n_diis lin eta renorm reg
256 0.00001 T 5 T 0.0 3 F 256 0.00001 T 5 T 0.0 3 F
# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg # GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg

2
mol/h2.xyz
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@ -1,4 +1,4 @@
2 2
H 0. 0. 0. H 0. 0. 0.
H 0. 0. 1.500000 H 0. 0. 2.000000

2
src/CI/CISD.f90
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@ -86,7 +86,7 @@ subroutine CISD(singlet_manifold,triplet_manifold,nBasin,nCin,nOin,nVin,nRin,ERI
write(*,*) 'nH = ',nH write(*,*) 'nH = ',nH
write(*,*) write(*,*)
maxH = min(nH,21) maxH = min(nH,41)
! Memory allocation ! Memory allocation

8
src/GT/Bethe_Salpeter_Tmatrix_dynamic_perturbation.f90
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@ -96,13 +96,13 @@ subroutine Bethe_Salpeter_Tmatrix_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO
! First-order correction ! First-order correction
if(ispin == 1) then if(ispin == 1) then
ZDyn(ia) = dot_product(X,matmul(ZAt+ZAs,X)) ZDyn(ia) = - dot_product(X,matmul(ZAt+ZAs,X))
OmDyn(ia) = dot_product(X,matmul(dTAt+dTAs,X)) - dot_product(X,matmul(TAt+TAs,X)) OmDyn(ia) = - dot_product(X,matmul(dTAt+dTAs,X)) + dot_product(X,matmul(TAt+TAs,X))
end if end if
if(ispin == 2) then if(ispin == 2) then
ZDyn(ia) = dot_product(X,matmul(ZAt-ZAs,X)) ZDyn(ia) = - dot_product(X,matmul(ZAt-ZAs,X))
OmDyn(ia) = dot_product(X,matmul(dTAt-dTAs,X)) - dot_product(X,matmul(TAt-TAs,X)) OmDyn(ia) = - dot_product(X,matmul(dTAt-dTAs,X)) + dot_product(X,matmul(TAt-TAs,X))
end if end if
ZDyn(ia) = 1d0/(1d0 - ZDyn(ia)) ZDyn(ia) = 1d0/(1d0 - ZDyn(ia))

4
src/GT/dynamic_Tmatrix_A.f90
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@ -67,7 +67,7 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*eps/(eps**2 + eta**2) chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*eps/(eps**2 + eta**2)
end do end do
TA(ia,jb) = TA(ia,jb) + lambda*chi TA(ia,jb) = TA(ia,jb) - lambda*chi
chi = 0d0 chi = 0d0
@ -81,7 +81,7 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*(eps**2 - eta**2)/(eps**2 + eta**2)**2 chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do end do
ZA(ia,jb) = ZA(ia,jb) - lambda*chi ZA(ia,jb) = ZA(ia,jb) + lambda*chi
end do end do
end do end do

4
src/GT/static_Tmatrix_A.f90
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@ -46,13 +46,13 @@ subroutine static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,O
chi = 0d0 chi = 0d0
do cd=1,nVV do cd=1,nVV
eps = - Omega1(cd) eps = + Omega1(cd)
! chi = chi + lambda*rho1(i,j,cd)*rho1(a,b,cd)*eps/(eps**2 + eta**2) ! chi = chi + lambda*rho1(i,j,cd)*rho1(a,b,cd)*eps/(eps**2 + eta**2)
chi = chi + rho1(i,b,cd)*rho1(a,j,cd)*eps/(eps**2 + eta**2) chi = chi + rho1(i,b,cd)*rho1(a,j,cd)*eps/(eps**2 + eta**2)
enddo enddo
do kl=1,nOO do kl=1,nOO
eps = + Omega2(kl) eps = - Omega2(kl)
! chi = chi - lambda*rho2(i,j,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2) ! chi = chi - lambda*rho2(i,j,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2)
chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*eps/(eps**2 + eta**2) chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*eps/(eps**2 + eta**2)
enddo enddo

4
src/GT/static_Tmatrix_B.f90
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@ -46,13 +46,13 @@ subroutine static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,O
chi = 0d0 chi = 0d0
do cd=1,nVV do cd=1,nVV
eps = - Omega1(cd) eps = + Omega1(cd)
! chi = chi + lambda*rho1(i,b,cd)*rho1(a,j,cd)*Omega1(cd)/Omega1(cd)**2 + eta**2 ! chi = chi + lambda*rho1(i,b,cd)*rho1(a,j,cd)*Omega1(cd)/Omega1(cd)**2 + eta**2
chi = chi + rho1(i,j,cd)*rho1(a,b,cd)*eps/(eps**2 + eta**2) chi = chi + rho1(i,j,cd)*rho1(a,b,cd)*eps/(eps**2 + eta**2)
enddo enddo
do kl=1,nOO do kl=1,nOO
eps = + Omega2(kl) eps = - Omega2(kl)
! chi = chi + lambda*rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/Omega2(kl)**2 + eta**2 ! chi = chi + lambda*rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/Omega2(kl)**2 + eta**2
chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2) chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2)
enddo enddo

4
src/LR/linear_response_Tmatrix.f90
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@ -47,7 +47,7 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda
! print*,'TA' ! print*,'TA'
! call matout(nS,nS,A_BSE) ! call matout(nS,nS,A_BSE)
A(:,:) = A(:,:) + A_BSE(:,:) A(:,:) = A(:,:) - A_BSE(:,:)
! Tamm-Dancoff approximation ! Tamm-Dancoff approximation
@ -68,7 +68,7 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda
! print*,'TB' ! print*,'TB'
! call matout(nS,nS,B_BSE) ! call matout(nS,nS,B_BSE)
B(:,:) = B(:,:) + B_BSE(:,:) B(:,:) = B(:,:) - B_BSE(:,:)
! Build A + B and A - B matrices ! Build A + B and A - B matrices

3
src/eDFT/eDFT_UKS.f90
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@ -163,6 +163,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
n_diis = 0 n_diis = 0
F_diis(:,:,:) = 0d0 F_diis(:,:,:) = 0d0
err_diis(:,:,:) = 0d0 err_diis(:,:,:) = 0d0
rcond(:) = 1d0
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Main SCF loop ! Main SCF loop
@ -268,7 +269,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
! DIIS extrapolation ! DIIS extrapolation
n_diis = min(n_diis+1,max_diis) n_diis = min(n_diis+1,max_diis)
if(minval(rcond(:)) > 1d-7) then if(minval(rcond(:)) > 1d-15) then
do ispin=1,nspin do ispin=1,nspin
call DIIS_extrapolation(rcond(ispin),nBasSq,nBasSq,n_diis, & call DIIS_extrapolation(rcond(ispin),nBasSq,nBasSq,n_diis, &
err_diis(:,:,ispin),F_diis(:,:,ispin),err(:,:,ispin),F(:,:,ispin)) err_diis(:,:,ispin),F_diis(:,:,ispin),err(:,:,ispin),F(:,:,ispin))