PTEROSOR/QuAcK
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fix bug in T matrix

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This commit is contained in:
Pierre-Francois Loos 2021-02-16 10:00:01 +01:00
parent 6e82622670
commit ede8862d67
7 changed files with 20 additions and 139 deletions
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6
input/methods
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@ -1,5 +1,5 @@
# RHF UHF KS MOM # RHF UHF KS MOM
F F T F T F F F
# MP2* MP3 MP2-F12 # MP2* MP3 MP2-F12
F F F F F F
# CCD DCD CCSD CCSD(T) # CCD DCD CCSD CCSD(T)
@ -13,9 +13,9 @@
# G0F2 evGF2 G0F3 evGF3 # G0F2 evGF2 G0F3 evGF3
F F F F F F F F
# G0W0* evGW* qsGW* # G0W0* evGW* qsGW*
T F F
# G0T0 evGT qsGT
F F F F F F
# G0T0 evGT qsGT
T F F
# MCMP2 # MCMP2
F F
# * unrestricted version available # * unrestricted version available

4
src/LR/linear_response_B_pp.f90
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@ -86,7 +86,7 @@ subroutine linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,B_pp)
end if end if
print*,'B pp-matrix' ! print*,'B pp-matrix'
call matout(nVV,nOO,B_pp) ! call matout(nVV,nOO,B_pp)
end subroutine linear_response_B_pp end subroutine linear_response_B_pp

4
src/LR/linear_response_C_pp.f90
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@ -96,7 +96,7 @@ subroutine linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C_pp)
end if end if
print*,'C pp-matrix' ! print*,'C pp-matrix'
call matout(nVV,nVV,C_pp) ! call matout(nVV,nVV,C_pp)
end subroutine linear_response_C_pp end subroutine linear_response_C_pp

4
src/LR/linear_response_D_pp.f90
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@ -96,7 +96,7 @@ subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D_pp)
end if end if
print*,'D pp-matrix' ! print*,'D pp-matrix'
call matout(nOO,nOO,D_pp) ! call matout(nOO,nOO,D_pp)
end subroutine linear_response_D_pp end subroutine linear_response_D_pp

9
src/QuAcK/QuAcK.f90
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@ -940,9 +940,9 @@ program QuAcK
if(doG0T0) then if(doG0T0) then
call cpu_time(start_G0T0) call cpu_time(start_G0T0)
call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA, & call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
dBSE,dTDA,evDyn,singlet,triplet,linGW,eta_GW, & linGW,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF,eG0T0) PHF,cHF,eHF,Vxc,eG0T0)
call cpu_time(end_G0T0) call cpu_time(end_G0T0)
t_G0T0 = end_G0T0 - start_G0T0 t_G0T0 = end_G0T0 - start_G0T0
@ -960,7 +960,8 @@ program QuAcK
call cpu_time(start_evGT) call cpu_time(start_evGT)
call evGT(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, & call evGT(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, &
BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GW, & BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF,eG0T0) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO, &
PHF,cHF,eHF,Vxc,eG0T0)
call cpu_time(end_evGT) call cpu_time(end_evGT)
t_evGT = end_evGT - start_evGT t_evGT = end_evGT - start_evGT

120
src/eDFT/orthogonalization_matrix.f90
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@ -1,120 +0,0 @@
subroutine orthogonalization_matrix(ortho_type,nBas,S,X)
! Compute the orthogonalization matrix X
implicit none
! Input variables
integer,intent(in) :: nBas,ortho_type
double precision,intent(in) :: S(nBas,nBas)
! Local variables
logical :: debug
double precision,allocatable :: UVec(:,:),Uval(:)
double precision,parameter :: thresh = 1d-6
integer :: i
! Output variables
double precision,intent(out) :: X(nBas,nBas)
debug = .false.
! Type of orthogonalization ortho_type
!
! 1 = Lowdin
! 2 = Canonical
! 3 = SVD
!
allocate(Uvec(nBas,nBas),Uval(nBas))
if(ortho_type == 1) then
write(*,*)
write(*,*) ' Lowdin orthogonalization'
write(*,*)
Uvec = S
call diagonalize_matrix(nBas,Uvec,Uval)
do i=1,nBas
if(Uval(i) > thresh) then
Uval(i) = 1d0/sqrt(Uval(i))
else
write(*,*) 'Eigenvalue',i,'too small for Lowdin orthogonalization'
endif
enddo
call ADAt(nBas,Uvec,Uval,X)
elseif(ortho_type == 2) then
write(*,*)
write(*,*) 'Canonical orthogonalization'
write(*,*)
Uvec = S
call diagonalize_matrix(nBas,Uvec,Uval)
do i=1,nBas
if(Uval(i) > thresh) then
Uval(i) = 1d0/sqrt(Uval(i))
else
write(*,*) ' Eigenvalue',i,'too small for canonical orthogonalization'
endif
enddo
call AD(nBas,Uvec,Uval)
X = Uvec
elseif(ortho_type == 3) then
write(*,*)
write(*,*) ' SVD-based orthogonalization NYI'
write(*,*)
! Uvec = S
! call diagonalize_matrix(nBas,Uvec,Uval)
! do i=1,nBas
! if(Uval(i) > thresh) then
! Uval(i) = 1d0/sqrt(Uval(i))
! else
! write(*,*) 'Eigenvalue',i,'too small for canonical orthogonalization'
! endif
! enddo
!
! call AD(nBas,Uvec,Uval)
! X = Uvec
endif
! Print results
if(debug) then
write(*,'(A28)') '----------------------'
write(*,'(A28)') 'Orthogonalization matrix'
write(*,'(A28)') '----------------------'
call matout(nBas,nBas,X)
write(*,*)
endif
end subroutine orthogonalization_matrix

12
src/utils/orthogonalization_matrix.f90
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@ -57,9 +57,9 @@ subroutine orthogonalization_matrix(ortho_type,nBas,S,X)
elseif(ortho_type == 2) then elseif(ortho_type == 2) then
write(*,*) ! write(*,*)
write(*,*) 'Canonical orthogonalization' ! write(*,*) 'Canonical orthogonalization'
write(*,*) ! write(*,*)
Uvec = S Uvec = S
call diagonalize_matrix(nBas,Uvec,Uval) call diagonalize_matrix(nBas,Uvec,Uval)
@ -83,9 +83,9 @@ subroutine orthogonalization_matrix(ortho_type,nBas,S,X)
elseif(ortho_type == 3) then elseif(ortho_type == 3) then
write(*,*) ! write(*,*)
write(*,*) ' SVD-based orthogonalization NYI' ! write(*,*) ' SVD-based orthogonalization NYI'
write(*,*) ! write(*,*)
! Uvec = S ! Uvec = S
! call diagonalize_matrix(nBas,Uvec,Uval) ! call diagonalize_matrix(nBas,Uvec,Uval)