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qsGW

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This commit is contained in:
Pierre-Francois Loos 2021-06-25 10:19:42 +02:00
parent e77365c593
commit 9eca749bce
9 changed files with 21 additions and 17 deletions
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4
input/methods
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@ -1,5 +1,5 @@
# RHF UHF KS MOM # RHF UHF KS MOM
T F F T 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)
@ -13,7 +13,7 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F F F F F F
# G0W0* evGW* qsGW* # G0W0* evGW* qsGW*
F F F T F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F F F F
# MCMP2 # MCMP2

6
input/options
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@ -5,14 +5,14 @@
# 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
T T T T T F T T T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm # GF: maxSCF thresh DIIS n_diis lin eta renorm
256 0.00001 T 5 T 0.0 3 256 0.00001 T 5 T 0.0 3
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 # GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
256 0.0000001 T 5 T 0.0 F F F F F 256 0.00001 T 5 T 0.0 F F F F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F T T F T T
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn
F F T F T F T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T 1000000 100000 10 0.3 10000 1234 T

2
mol/ethylene.xyz
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@ -1,5 +1,5 @@
6 6
Ethylene,^1A_g,CC3,aug-cc-pVTZ
C 0.00000000 0.66690396 0.00000000 C 0.00000000 0.66690396 0.00000000
C 0.00000000 -0.66690396 0.00000000 C 0.00000000 -0.66690396 0.00000000
H 0.00000000 1.22952195 0.92229064 H 0.00000000 1.22952195 0.92229064

2
mol/h2.xyz
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@ -1,4 +1,4 @@
2 2
H 0.0 0.0 0.0 H 0.0 0.0 0.0
H 0.0 0.0 100. H 0.0 0.0 0.740848

9
src/GF/qsGF2.f90
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@ -118,6 +118,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
c(:,:) = cHF(:,:) c(:,:) = cHF(:,:)
F_diis(:,:) = 0d0 F_diis(:,:) = 0d0
error_diis(:,:) = 0d0 error_diis(:,:) = 0d0
rcond = 1d0
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Main loop ! Main loop
@ -177,15 +178,15 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
c = matmul(X,cp) c = matmul(X,cp)
SigCp = matmul(transpose(c),matmul(SigCp,c)) SigCp = matmul(transpose(c),matmul(SigCp,c))
! Compute new density matrix in the AO basis
P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
! Save quasiparticles energy for next cycle ! Save quasiparticles energy for next cycle
Conv = maxval(abs(eGF2 - eOld)) Conv = maxval(abs(eGF2 - eOld))
eOld(:) = eGF2(:) eOld(:) = eGF2(:)
! Compute new density matrix in the AO basis
P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Compute total energy ! Compute total energy
!------------------------------------------------------------------------ !------------------------------------------------------------------------

1
src/GF/qsUGF2.f90
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@ -134,6 +134,7 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
c(:,:,:) = cHF(:,:,:) c(:,:,:) = cHF(:,:,:)
F_diis(:,:,:) = 0d0 F_diis(:,:,:) = 0d0
error_diis(:,:,:) = 0d0 error_diis(:,:,:) = 0d0
rcond = 1d0
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Main loop ! Main loop

9
src/MBPT/qsGW.f90
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@ -155,6 +155,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
c(:,:) = cHF(:,:) c(:,:) = cHF(:,:)
F_diis(:,:) = 0d0 F_diis(:,:) = 0d0
error_diis(:,:) = 0d0 error_diis(:,:) = 0d0
rcond = 1d0
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Main loop ! Main loop
@ -236,15 +237,15 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
c = matmul(X,cp) c = matmul(X,cp)
SigCp = matmul(transpose(c),matmul(SigCp,c)) SigCp = matmul(transpose(c),matmul(SigCp,c))
! Compute new density matrix in the AO basis
P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
! Save quasiparticles energy for next cycle ! Save quasiparticles energy for next cycle
Conv = maxval(abs(eGW - eOld)) Conv = maxval(abs(eGW - eOld))
eOld(:) = eGW(:) eOld(:) = eGW(:)
! Compute new density matrix in the AO basis
P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Compute total energy ! Compute total energy
!------------------------------------------------------------------------ !------------------------------------------------------------------------

1
src/MBPT/qsUGW.f90
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@ -173,6 +173,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS
c(:,:,:) = cHF(:,:,:) c(:,:,:) = cHF(:,:,:)
F_diis(:,:,:) = 0d0 F_diis(:,:,:) = 0d0
error_diis(:,:,:) = 0d0 error_diis(:,:,:) = 0d0
rcond = 1d0
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Main loop ! Main loop

2
src/utils/wrap_lapack.f90
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@ -153,7 +153,7 @@ subroutine linear_solve(N,A,b,x,rcond)
implicit none implicit none
integer,intent(in) :: N integer,intent(in) :: N
double precision,intent(in) :: A(N,N),b(N),rcond double precision,intent(out) :: A(N,N),b(N),rcond
double precision,intent(out) :: x(N) double precision,intent(out) :: x(N)
integer :: info,lwork integer :: info,lwork