LCPQ/quack
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fix bug... maybe

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This commit is contained in:
Pierre-Francois Loos 2023-10-24 17:03:41 +02:00
parent 95a3715a3f
commit 1084fcebea
9 changed files with 19 additions and 22 deletions
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2
input/methods
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@ -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* SRG-qsGW ufG0W0 ufGW # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
F F F F F F T F F F F F
# G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh # G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh
F F F F F F F F F F F F
# * unrestricted version available # * unrestricted version available

4
input/options
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@ -1,5 +1,5 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
64 0.0000001 T 5 1 1 F 0.0 F 64 0.0000001 T 5 1 1 T 0.0 F
# MP: reg # MP: reg
F F
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
@ -7,7 +7,7 @@
# spin: TDA singlet triplet spin_conserved spin_flip # spin: TDA singlet triplet spin_conserved spin_flip
F T T 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 F 0.0 0 F 256 0.00001 T 5 T 0.0 0 F
# GW: maxSCF thresh DIIS n_diis lin eta TDA_W reg # GW: maxSCF thresh DIIS n_diis lin eta TDA_W reg
256 0.00001 T 5 T 0.00367493 F F 256 0.00001 T 5 T 0.00367493 F F
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg # GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg

4
src/AOtoMO/AOtoMO_integral_transform.f90
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@ -30,9 +30,9 @@ subroutine AOtoMO_integral_transform(bra1,bra2,ket1,ket2,nBas,c,ERI_AO,ERI_MO)
call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, ERI_AO, nBas, c(1,1,bra2), size(c,1), 0d0, scr, nBas**3) call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, ERI_AO, nBas, c(1,1,bra2), size(c,1), 0d0, scr, nBas**3)
call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, scr, nBas, c(1,1,bra1), size(c,1), 0d0, ERI_MO, nBas**3) call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, scr, nBas, c(1,1,ket1), size(c,1), 0d0, ERI_MO, nBas**3)
call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, ERI_MO, nBas, c(1,1,ket1), size(c,1), 0d0, scr, nBas**3) call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, ERI_MO, nBas, c(1,1,bra1), size(c,1), 0d0, scr, nBas**3)
call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, scr, nBas, c(1,1,ket2), size(c,1), 0d0, ERI_MO, nBas**3) call dgemm ('T', 'N', nBas**3, nBas, nBas, 1d0, scr, nBas, c(1,1,ket2), size(c,1), 0d0, ERI_MO, nBas**3)

2
src/GT/GT.f90
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@ -207,7 +207,7 @@ subroutine GT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,unrestricted
call wall_time(end_GT) call wall_time(end_GT)
t_GT = end_GT - start_GT t_GT = end_GT - start_GT
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_GT,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGW = ',t_GT,' seconds'
write(*,*) write(*,*)
end if end if

4
src/GW/GW.f90
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@ -141,7 +141,7 @@ subroutine GW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,unrestricted,maxSCF
call wall_time(end_GW) call wall_time(end_GW)
t_GW = end_GW - start_GW t_GW = end_GW - start_GW
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_GW,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGW = ',t_GW,' seconds'
write(*,*) write(*,*)
end if end if
@ -163,7 +163,7 @@ subroutine GW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,unrestricted,maxSCF
call wall_time(end_GW) call wall_time(end_GW)
t_GW = end_GW - start_GW t_GW = end_GW - start_GW
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_GW,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGW = ',t_GW,' seconds'
write(*,*) write(*,*)
end if end if

9
src/GW/UG0W0.f90
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@ -60,10 +60,7 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
double precision,allocatable :: rho(:,:,:,:) double precision,allocatable :: rho(:,:,:,:)
double precision,allocatable :: eGWlin(:,:) double precision,allocatable :: eGWlin(:,:)
double precision,allocatable :: eGW(:,:)
! Output variables
double precision :: eGW(nBas,nspin)
! Hello world ! Hello world
@ -99,7 +96,7 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
nS_bb = nS(2) nS_bb = nS(2)
nS_sc = nS_aa + nS_bb nS_sc = nS_aa + nS_bb
allocate(SigC(nBas,nspin),Z(nBas,nspin),eGWlin(nBas,nspin), & allocate(SigC(nBas,nspin),Z(nBas,nspin),eGWlin(nBas,nspin),eGW(nBas,nspin), &
Om(nS_sc),XpY(nS_sc,nS_sc),XmY(nS_sc,nS_sc),rho(nBas,nBas,nS_sc,nspin)) Om(nS_sc),XpY(nS_sc,nS_sc),XmY(nS_sc,nS_sc),rho(nBas,nBas,nS_sc,nspin))
!-------------------! !-------------------!
@ -112,7 +109,7 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,spin_cons
call phULR(ispin,dRPA,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, & call phULR(ispin,dRPA,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
eHF,ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,EcRPA,Om,XpY,XmY) eHF,ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,EcRPA,Om,XpY,XmY)
if(print_W) call print_excitation_energies('phRPA@UHF',5,nS_sc,Om) if(print_W) call print_excitation_energies('phRPA@UHF',5,nS_sc,Om)
!----------------------! !----------------------!

2
src/GW/UGW_excitation_density.f90
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@ -81,7 +81,7 @@ subroutine UGW_excitation_density(nBas,nC,nO,nR,nSa,nSb,nSt,ERI_aaaa,ERI_aabb,ER
do b=nO(1)+1,nBas-nR(1) do b=nO(1)+1,nBas-nR(1)
jb = jb + 1 jb = jb + 1
rho(p,q,ia,2) = rho(p,q,ia,2) + ERI_aabb(p,j,q,b)*XpY(ia,jb) rho(p,q,ia,2) = rho(p,q,ia,2) + ERI_aabb(j,p,b,q)*XpY(ia,jb)
enddo enddo
enddo enddo

6
src/HF/HF.f90
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@ -69,7 +69,7 @@ subroutine HF(doRHF,doUHF,doROHF,doRMOM,doUMOM,unrestricted,maxSCF,thresh,max_di
call wall_time(end_HF) call wall_time(end_HF)
t_HF = end_HF - start_HF t_HF = end_HF - start_HF
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for RHF = ',t_HF,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RHF = ',t_HF,' seconds'
write(*,*) write(*,*)
end if end if
@ -89,7 +89,7 @@ subroutine HF(doRHF,doUHF,doROHF,doRMOM,doUMOM,unrestricted,maxSCF,thresh,max_di
call wall_time(end_HF) call wall_time(end_HF)
t_HF = end_HF - start_HF t_HF = end_HF - start_HF
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for UHF = ',t_HF,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for UHF = ',t_HF,' seconds'
write(*,*) write(*,*)
end if end if
@ -109,7 +109,7 @@ subroutine HF(doRHF,doUHF,doROHF,doRMOM,doUMOM,unrestricted,maxSCF,thresh,max_di
call wall_time(end_HF) call wall_time(end_HF)
t_HF = end_HF - start_HF t_HF = end_HF - start_HF
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for ROHF = ',t_HF,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ROHF = ',t_HF,' seconds'
write(*,*) write(*,*)
end if end if

8
src/QuAcK/QuAcK.f90
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@ -198,7 +198,7 @@ program QuAcK
t_int = end_int - start_int t_int = end_int - start_int
write(*,*) write(*,*)
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for reading integrals = ',t_int,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for reading integrals = ',t_int,' seconds'
write(*,*) write(*,*)
! Compute orthogonalization matrix ! Compute orthogonalization matrix
@ -220,7 +220,7 @@ program QuAcK
call wall_time(end_HF) call wall_time(end_HF)
t_HF = end_HF - start_HF t_HF = end_HF - start_HF
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for HF = ',t_HF,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for HF = ',t_HF,' seconds'
write(*,*) write(*,*)
end if end if
@ -312,7 +312,7 @@ program QuAcK
call wall_time(end_AOtoMO) call wall_time(end_AOtoMO)
t_AOtoMO = end_AOtoMO - start_AOtoMO t_AOtoMO = end_AOtoMO - start_AOtoMO
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for AO to MO transformation = ',t_AOtoMO,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for AO to MO transformation = ',t_AOtoMO,' seconds'
write(*,*) write(*,*)
!-----------------------------------! !-----------------------------------!
@ -486,7 +486,7 @@ program QuAcK
call wall_time(end_QuAcK) call wall_time(end_QuAcK)
t_QuAcK = end_QuAcK - start_QuAcK t_QuAcK = end_QuAcK - start_QuAcK
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for QuAcK = ',t_QuAcK,' seconds' write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for QuAcK = ',t_QuAcK,' seconds'
write(*,*) write(*,*)
end program end program