PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-11-03 12:43:48 +01:00
Code Releases Activity

test in GT

Browse Source
This commit is contained in:
Pierre-Francois Loos 2023-11-13 18:36:09 +01:00
parent 976d2b0c54
commit 594805d429
15 changed files with 244 additions and 125 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
input/methods
View File

@ -1,5 +1,5 @@
# RHF UHF GHF ROHF
T F T F
T F F F
# MP2 MP3
T T
# CCD pCCD DCD CCSD CCSD(T)
@ -13,8 +13,8 @@
# G0F2 evGF2 qsGF2 G0F3 evGF3
T T F F F
# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW
F F F F F F
T T T F F F
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
F F F F F F
# Rtest Utest Gtest
T F T
T F F

2
input/options
View File

@ -9,7 +9,7 @@
# GF: maxSCF thresh DIIS lin eta renorm reg
256 0.00001 5 F 0.0 0 F
# GW: maxSCF thresh DIIS lin eta TDA_W reg
10 0.00001 5 F 0.0 F F
256 0.00001 5 F 0.0 F F
# GT: maxSCF thresh DIIS lin eta TDA_T reg
256 0.00001 5 F 0.0 F F
# ACFDT: AC Kx XBS

23
src/GT/G0T0eh.f90 → src/GT/RG0T0eh.f90
View File

@ -1,6 +1,5 @@
subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE, &
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
ERI,dipole_int,eHF)
subroutine RG0T0eh(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE, &
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
! Perform ehG0T0 calculation
@ -10,6 +9,8 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,
! Input variables
logical,intent(in) :: dotest
logical,intent(in) :: doACFDT
logical,intent(in) :: exchange_kernel
logical,intent(in) :: doXBS
@ -73,9 +74,9 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,
! Hello world
write(*,*)
write(*,*)'************************************************'
write(*,*)'| One-shot G0T0eh calculation |'
write(*,*)'************************************************'
write(*,*)'*********************************'
write(*,*)'* Restricted G0T0eh Calculation *'
write(*,*)'*********************************'
write(*,*)
! Initialization
@ -167,4 +168,14 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,
call print_G0T0eh(nBas,nO,eHF,ENuc,ERHF,Sig,Z,eGT,EcRPA,EcGM)
! Testing zone
if(dotest) then
call dump_test_value('R','RG0T0eh correlation energy',EcRPA)
call dump_test_value('R','RG0T0eh HOMO energy',eGT(nO))
call dump_test_value('R','RG0T0eh LUMO energy',eGT(nO+1))
end if
end subroutine

32
src/GT/G0T0pp.f90 → src/GT/RG0T0pp.f90
View File

@ -1,4 +1,4 @@
subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
subroutine RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
! Perform one-shot calculation with a T-matrix self-energy (G0T0)
@ -8,6 +8,8 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
! Input variables
logical,intent(in) :: dotest
logical,intent(in) :: doACFDT
logical,intent(in) :: exchange_kernel
logical,intent(in) :: doXBS
@ -65,9 +67,9 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
! Hello world
write(*,*)
write(*,*)'************************************************'
write(*,*)'| One-shot G0T0pp calculation |'
write(*,*)'************************************************'
write(*,*)'*********************************'
write(*,*)'* Restricted G0T0pp Calculation *'
write(*,*)'*********************************'
write(*,*)
@ -260,8 +262,8 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@G0T0pp correlation energy (singlet) =',EcBSE(1),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@G0T0pp correlation energy (triplet) =',EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@G0T0pp correlation energy =',EcBSE(1) + EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@G0T0pp total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@G0T0pp correlation energy =',sum(EcBSE),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@G0T0pp total energy =',ENuc + ERHF + sum(EcBSE),' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
@ -296,8 +298,8 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp correlation energy (singlet) =',EcBSE(1),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp correlation energy (triplet) =',EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp correlation energy =',EcBSE(1) + EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp correlation energy =',sum(EcBSE),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp total energy =',ENuc + ERHF + sum(EcBSE),' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
@ -315,11 +317,21 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp correlation energy (singlet) =',EcBSE(1),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp correlation energy (triplet) =',EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp correlation energy =',EcBSE(1) + EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp correlation energy =',sum(EcBSE),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp total energy =',ENuc + ERHF + sum(EcBSE),' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end if
! Testing zone
if(dotest) then
call dump_test_value('R','RG0T0pp correlation energy',sum(EcRPA))
call dump_test_value('R','RG0T0pp HOMO energy',eGT(nO))
call dump_test_value('R','RG0T0pp LUMO energy',eGT(nO+1))
end if
end subroutine

28
src/GT/RGT.f90
View File

@ -1,4 +1,4 @@
subroutine RGT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF,thresh,max_diis,doACFDT, &
subroutine RGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF,thresh,max_diis,doACFDT, &
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
ERI_AO,ERI,dipole_int_AO,dipole_int,PHF,cHF,epsHF)
@ -10,12 +10,14 @@ subroutine RGT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF,thre
! Input variables
logical :: doG0T0pp
logical :: doevGTpp
logical :: doqsGTpp
logical :: doG0T0eh
logical :: doevGTeh
logical :: doqsGTeh
logical,intent(in) :: dotest
logical,intent(in) :: doG0T0pp
logical,intent(in) :: doevGTpp
logical,intent(in) :: doqsGTpp
logical,intent(in) :: doG0T0eh
logical,intent(in) :: doevGTeh
logical,intent(in) :: doqsGTeh
integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis
@ -74,7 +76,7 @@ subroutine RGT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF,thre
if(doG0T0pp) then
call wall_time(start_GT)
call G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
call RG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
call wall_time(end_GT)
@ -91,7 +93,7 @@ subroutine RGT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF,thre
if(doevGTpp) then
call wall_time(start_GT)
call evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
call evRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
call wall_time(end_GT)
@ -108,7 +110,7 @@ subroutine RGT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF,thre
if(doqsGTpp) then
call wall_time(start_GT)
call qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
call qsRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI,dipole_int_AO,dipole_int, &
PHF,cHF,epsHF)
call wall_time(end_GT)
@ -126,7 +128,7 @@ subroutine RGT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF,thre
if(doG0T0eh) then
call wall_time(start_GT)
call G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
call RG0T0eh(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
call wall_time(end_GT)
@ -143,7 +145,7 @@ subroutine RGT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF,thre
if(doevGTeh) then
call wall_time(start_GT)
call evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE, &
call evRGTeh(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE, &
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
call wall_time(end_GT)
@ -160,7 +162,7 @@ subroutine RGT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF,thre
if(doqsGTeh) then
call wall_time(start_GT)
call qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
call qsRGTeh(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI,dipole_int_AO,dipole_int, &
PHF,cHF,epsHF)
call wall_time(end_GT)

37
src/GT/UG0T0pp.f90
View File

@ -1,4 +1,4 @@
subroutine UG0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA, &
subroutine UG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA, &
spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV, &
nR,nS,ENuc,EUHF,ERI_aaaa,ERI_aabb,ERI_bbbb, &
dipole_int_aa,dipole_int_bb,cHF,eHF)
@ -10,6 +10,8 @@ subroutine UG0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA, &
! Input variables
logical,intent(in) :: dotest
logical,intent(in) :: doACFDT
logical,intent(in) :: exchange_kernel
logical,intent(in) :: doXBS
@ -60,17 +62,16 @@ subroutine UG0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA, &
double precision,allocatable :: rho2ab(:,:,:),rho2aa(:,:,:),rho2bb(:,:,:)
double precision,allocatable :: SigT(:,:)
double precision,allocatable :: Z(:,:)
double precision,allocatable :: eG0T0(:,:)
double precision,allocatable :: eGT(:,:)
! Output variables
! Hello world
write(*,*)
write(*,*)'************************************************'
write(*,*)'| One-shot G0T0 calculation |'
write(*,*)'| *** Unrestricted version *** |'
write(*,*)'************************************************'
write(*,*)'***********************************'
write(*,*)'* Unrestricted G0T0pp Calculation *'
write(*,*)'***********************************'
write(*,*)
! Dimensions of the pp-URPA linear reponse matrices
@ -101,7 +102,7 @@ subroutine UG0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA, &
Om1bb(nPbb),X1bb(nPbb,nPbb),Y1bb(nHbb,nPbb), &
Om2bb(nPbb),X2bb(nPbb,nPbb),Y2bb(nHbb,nPbb), &
rho1bb(nBas,nBas,nPbb),rho2bb(nBas,nBas,nHbb), &
SigT(nBas,nspin),Z(nBas,nspin),eG0T0(nBas,nspin))
SigT(nBas,nspin),Z(nBas,nspin),eGT(nBas,nspin))
!----------------------------------------------
! alpha-beta block
@ -183,7 +184,7 @@ subroutine UG0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA, &
if(linearize) then
eG0T0(:,:) = eHF(:,:) + Z(:,:)*SigT(:,:)
eGT(:,:) = eHF(:,:) + Z(:,:)*SigT(:,:)
else
@ -203,7 +204,7 @@ subroutine UG0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA, &
ispin = 1
iblock = 3
call ppULR(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPab,nHaa,nHab,nHbb,nHab,1d0,eG0T0,ERI_aaaa, &
call ppULR(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPab,nHaa,nHab,nHbb,nHab,1d0,eGT,ERI_aaaa, &
ERI_aabb,ERI_bbbb,Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,EcRPA(ispin))
!alpha-alpha block
@ -211,7 +212,7 @@ subroutine UG0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA, &
ispin = 2
iblock = 4
call ppULR(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPaa,nHaa,nHab,nHbb,nHaa,1d0,eG0T0,ERI_aaaa, &
call ppULR(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPaa,nHaa,nHab,nHbb,nHaa,1d0,eGT,ERI_aaaa, &
ERI_aabb,ERI_bbbb,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,EcRPA(ispin))
Ecaa = EcRPA(2)
@ -220,7 +221,7 @@ subroutine UG0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA, &
iblock = 7
call ppULR(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPbb,nHaa,nHab,nHbb,nHbb,1d0,eG0T0,ERI_aaaa, &
call ppULR(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPbb,nHaa,nHab,nHbb,nHbb,1d0,eGT,ERI_aaaa, &
ERI_aabb,ERI_bbbb,Om1bb,X1bb,Y1bb,Om2bb,X2bb,Y2bb,EcRPA(ispin))
Ecbb = EcRPA(2)
@ -228,7 +229,7 @@ subroutine UG0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA, &
EcRPA(1) = EcRPA(1) - EcRPA(2)
EcRPA(2) = 3d0*EcRPA(2)
call print_UG0T0(nBas,nO,eHF,ENuc,EUHF,SigT,Z,eG0T0,EcGM,EcRPA)
call print_UG0T0(nBas,nO,eHF,ENuc,EUHF,SigT,Z,eGT,EcGM,EcRPA)
! Free memory
@ -236,4 +237,16 @@ subroutine UG0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA, &
Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,rho1aa,rho2aa, &
Om1bb,X1bb,Y1bb,Om2bb,X2bb,Y2bb,rho1bb,rho2bb)
! Testing zone
if(dotest) then
call dump_test_value('U','UG0T0pp correlation energy',sum(EcRPA))
call dump_test_value('U','UG0T0pp HOMOa energy',eGT(nO(1),1))
call dump_test_value('U','UG0T0pp LUMOa energy',eGT(nO(1)+1,1))
call dump_test_value('U','UG0T0pp HOMOa energy',eGT(nO(2),2))
call dump_test_value('U','UG0T0pp LUMOa energy',eGT(nO(2)+1,2))
end if
end subroutine

22
src/GT/UGT.f90
View File

@ -1,4 +1,4 @@
subroutine UGT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF,thresh,max_diis,doACFDT, &
subroutine UGT(dotest,doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF,thresh,max_diis,doACFDT, &
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
linearize,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
@ -10,12 +10,14 @@ subroutine UGT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF,thre
! Input variables
logical :: doG0T0pp
logical :: doevGTpp
logical :: doqsGTpp
logical :: doG0T0eh
logical :: doevGTeh
logical :: doqsGTeh
logical,intent(in) :: dotest
logical,intent(in) :: doG0T0pp
logical,intent(in) :: doevGTpp
logical,intent(in) :: doqsGTpp
logical,intent(in) :: doG0T0eh
logical,intent(in) :: doevGTeh
logical,intent(in) :: doqsGTeh
integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis
@ -77,7 +79,7 @@ subroutine UGT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF,thre
if(doG0T0pp) then
call wall_time(start_GT)
call UG0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
call UG0T0pp(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_aaaa,ERI_aabb,ERI_bbbb, &
dipole_int_aa,dipole_int_bb,cHF,epsHF)
call wall_time(end_GT)
@ -95,7 +97,7 @@ subroutine UGT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF,thre
if(doevGTpp) then
call wall_time(start_GT)
call evUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
call evUGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb, &
cHF,epsHF)
call wall_time(end_GT)
@ -113,7 +115,7 @@ subroutine UGT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,maxSCF,thre
if(doqsGTpp) then
call wall_time(start_GT)
call qsUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
call qsUGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
eta,regularize,nBas,nC,nO,nV,nR,nS,nNuc,ZNuc,rNuc,ENuc,EHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
call wall_time(end_GT)

20
src/GT/evGTeh.f90 → src/GT/evRGTeh.f90
View File

@ -1,4 +1,4 @@
subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE, &
subroutine evRGTeh(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE, &
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
! Perform self-consistent eigenvalue-only ehGT calculation
@ -8,6 +8,8 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
! Input variables
logical,intent(in) :: dotest
integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis
double precision,intent(in) :: thresh
@ -70,9 +72,9 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
! Hello world
write(*,*)
write(*,*)'************************************************'
write(*,*)'| Self-consistent evGTeh calculation |'
write(*,*)'************************************************'
write(*,*)'**********************************'
write(*,*)'* Restricted evRGTeh Calculation *'
write(*,*)'**********************************'
write(*,*)
! TDA for T
@ -296,4 +298,14 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
! end if
! Testing zone
if(dotest) then
call dump_test_value('R','evRGTeh correlation energy',EcRPA)
call dump_test_value('R','evRGTeh HOMO energy',eGT(nO))
call dump_test_value('R','evRGTeh LUMO energy',eGT(nO+1))
end if
end subroutine

29
src/GT/evGTpp.f90 → src/GT/evRGTpp.f90
View File

@ -1,4 +1,4 @@
subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
subroutine evRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
! Perform eigenvalue self-consistent calculation with a T-matrix self-energy (evGT)
@ -8,6 +8,8 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
! Input variables
logical,intent(in) :: dotest
integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis
double precision,intent(in) :: thresh
@ -74,9 +76,9 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
! Hello world
write(*,*)
write(*,*)'************************************************'
write(*,*)'| Self-consistent evGTpp calculation |'
write(*,*)'************************************************'
write(*,*)'*********************************'
write(*,*)'* Restricted evGTpp Calculation *'
write(*,*)'*********************************'
write(*,*)
! TDA for T
@ -265,8 +267,8 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGTpp correlation energy (singlet) =',EcBSE(1)
write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGTpp correlation energy (triplet) =',EcBSE(2)
write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGTpp correlation energy =',EcBSE(1) + EcBSE(2)
write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGTpp total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2)
write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGTpp correlation energy =',sum(EcBSE)
write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGTpp total energy =',ENuc + ERHF + sum(EcBSE)
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
@ -301,8 +303,8 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'AC@phBSE@evGTpp correlation energy (singlet) =',EcBSE(1)
write(*,'(2X,A50,F20.10)') 'AC@phBSE@evGTpp correlation energy (triplet) =',EcBSE(2)
write(*,'(2X,A50,F20.10)') 'AC@phBSE@evGTpp correlation energy =',EcBSE(1) + EcBSE(2)
write(*,'(2X,A50,F20.10)') 'AC@phBSE@evGTpp total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2)
write(*,'(2X,A50,F20.10)') 'AC@phBSE@evGTpp correlation energy =',sum(EcBSE)
write(*,'(2X,A50,F20.10)') 'AC@phBSE@evGTpp total energy =',ENuc + ERHF + sum(EcBSE)
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
@ -310,4 +312,15 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
end if
! Testing zone
if(dotest) then
call dump_test_value('R','evRGTpp correlation energy',sum(EcRPA))
call dump_test_value('R','evRGTpp HOMO energy',eGT(nO))
call dump_test_value('R','evRGTpp LUMO energy',eGT(nO+1))
end if
end subroutine

23
src/GT/evUGTpp.f90
View File

@ -1,4 +1,4 @@
subroutine evUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
subroutine evUGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip,&
eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,ERI_aaaa, &
ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cHF,eHF)
@ -9,6 +9,9 @@ subroutine evUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
include 'parameters.h'
! Input variables
logical,intent(in) :: dotest
integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis
double precision,intent(in) :: thresh
@ -73,9 +76,9 @@ subroutine evUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
! Hello world
write(*,*)
write(*,*)'************************************************'
write(*,*)'| Self-consistent evUGT calculation |'
write(*,*)'************************************************'
write(*,*)'***********************************'
write(*,*)'* Unrestricted evGTpp Calculation *'
write(*,*)'***********************************'
write(*,*)
! Dimensions of the pp-URPA linear reponse matrices
@ -284,4 +287,16 @@ subroutine evUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,rho1aa,rho2aa, &
Om1bb,X1bb,Y1bb,Om2bb,X2bb,Y2bb,rho1bb,rho2bb)
! Testing zone
if(dotest) then
call dump_test_value('U','evUGTpp correlation energy',sum(EcRPA))
call dump_test_value('U','evUGTpp HOMOa energy',eGT(nO(1),1))
call dump_test_value('U','evUGTpp LUMOa energy',eGT(nO(1)+1,1))
call dump_test_value('U','evUGTpp HOMOa energy',eGT(nO(2),2))
call dump_test_value('U','evUGTpp LUMOa energy',eGT(nO(2)+1,2))
end if
end subroutine

36
src/GT/qsGTeh.f90 → src/GT/qsRGTeh.f90
View File

@ -1,4 +1,4 @@
subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA, &
subroutine qsRGTeh(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA, &
dBSE,dTDA,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
@ -9,6 +9,8 @@ subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
! Input variables
logical,intent(in) :: dotest
integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis
double precision,intent(in) :: thresh
@ -73,7 +75,7 @@ subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
double precision :: dipole(ncart)
logical :: print_T = .true.
double precision,allocatable :: error_diis(:,:)
double precision,allocatable :: err_diis(:,:)
double precision,allocatable :: F_diis(:,:)
double precision,allocatable :: Aph(:,:)
double precision,allocatable :: Bph(:,:)
@ -94,14 +96,14 @@ subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
double precision,allocatable :: Sig(:,:)
double precision,allocatable :: Sigp(:,:)
double precision,allocatable :: Z(:)
double precision,allocatable :: error(:,:)
double precision,allocatable :: err(:,:)
! Hello world
write(*,*)
write(*,*)'************************************************'
write(*,*)'| Self-consistent qsGTeh calculation |'
write(*,*)'************************************************'
write(*,*)'*********************************'
write(*,*)'* Restricted qsGTeh Calculation *'
write(*,*)'*********************************'
write(*,*)
! Warning
@ -131,7 +133,7 @@ subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
allocate(Aph(nS,nS),Bph(nS,nS),eGT(nBas),eOld(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
J(nBas,nBas),K(nBas,nBas),Sig(nBas,nBas),Sigp(nBas,nBas),Z(nBas),Om(nS),XpY(nS,nS),XmY(nS,nS), &
rhoL(nBas,nBas,nS),rhoR(nBas,nBas,nS),error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
rhoL(nBas,nBas,nS),rhoR(nBas,nBas,nS),err(nBas,nBas),err_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
! Initialization
@ -144,7 +146,7 @@ subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
eOld(:) = eHF(:)
c(:,:) = cHF(:,:)
F_diis(:,:) = 0d0
error_diis(:,:) = 0d0
err_diis(:,:) = 0d0
rcond = 0d0
!------------------------------------------------------------------------
@ -198,14 +200,14 @@ subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
! Compute commutator and convergence criteria
error = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
err = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
! DIIS extrapolation
if(max_diis > 1) then
n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,err_diis,F_diis,err,F)
end if
@ -223,7 +225,7 @@ subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
! Save quasiparticles energy for next cycle
Conv = maxval(abs(error))
Conv = maxval(abs(err))
eOld(:) = eGT(:)
!------------------------------------------------------------------------
@ -276,7 +278,7 @@ subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
! Deallocate memory
deallocate(c,cp,P,F,Fp,J,K,Sig,Sigp,Z,Om,XpY,XmY,rhoL,rhoR,error,error_diis,F_diis)
deallocate(c,cp,P,F,Fp,J,K,Sig,Sigp,Z,Om,XpY,XmY,rhoL,rhoR,err,err_diis,F_diis)
! Perform BSE calculation
@ -332,4 +334,14 @@ subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
! end if
! Testing zone
if(dotest) then
call dump_test_value('R','qsRGTeh correlation energy',EcRPA)
call dump_test_value('R','qsRGTeh HOMO energy',eGT(nO))
call dump_test_value('R','qsRGTeh LUMO energy',eGT(nO+1))
end if
end subroutine

28
src/GT/qsGTpp.f90 → src/GT/qsRGTpp.f90
View File

@ -1,4 +1,4 @@
subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA, &
subroutine qsRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA, &
dBSE,dTDA,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
@ -9,6 +9,7 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,T
! Input variables
logical,intent(in) :: dotest
integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis
double precision,intent(in) :: thresh
@ -98,9 +99,9 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,T
! Hello world
write(*,*)
write(*,*)'************************************************'
write(*,*)'| Self-consistent qsGTpp calculation |'
write(*,*)'************************************************'
write(*,*)'*********************************'
write(*,*)'* Restricted qsGTpp Calculation *'
write(*,*)'*********************************'
write(*,*)
! Dimensions of the pp-RPA linear reponse matrices
@ -341,8 +342,8 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,T
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'Tr@phBSE@qsGTpp correlation energy (singlet) =',EcBSE(1)
write(*,'(2X,A50,F20.10)') 'Tr@BphSE@qsGTpp correlation energy (triplet) =',EcBSE(2)
write(*,'(2X,A50,F20.10)') 'Tr@phBSE@qsGTpp correlation energy =',EcBSE(1) + EcBSE(2)
write(*,'(2X,A50,F20.10)') 'Tr@phBSE@qsGTpp total energy =',ENuc + EqsGT + EcBSE(1) + EcBSE(2)
write(*,'(2X,A50,F20.10)') 'Tr@phBSE@qsGTpp correlation energy =',sum(EcBSE)
write(*,'(2X,A50,F20.10)') 'Tr@phBSE@qsGTpp total energy =',ENuc + EqsGT + sum(EcBSE)
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
@ -370,8 +371,8 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,T
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'AC@phBSE@qsGTpp correlation energy (singlet) =',EcBSE(1)
write(*,'(2X,A50,F20.10)') 'AC@phBSE@qsGTpp correlation energy (triplet) =',EcBSE(2)
write(*,'(2X,A50,F20.10)') 'AC@phBSE@qsGTpp correlation energy =',EcBSE(1) + EcBSE(2)
write(*,'(2X,A50,F20.10)') 'AC@phBSE@qsGTpp total energy =',ENuc + EqsGT + EcBSE(1) + EcBSE(2)
write(*,'(2X,A50,F20.10)') 'AC@phBSE@qsGTpp correlation energy =',sum(EcBSE)
write(*,'(2X,A50,F20.10)') 'AC@phBSE@qsGTpp total energy =',ENuc + EqsGT + sum(EcBSE)
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
@ -379,4 +380,15 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,T
end if
! Testing zone
if(dotest) then
call dump_test_value('R','qsRGTpp correlation energy',sum(EcRPA))
call dump_test_value('R','qsRGTpp HOMO energy',eGT(nO))
call dump_test_value('R','qsRGTpp LUMO energy',eGT(nO+1))
end if
end subroutine

23
src/GT/qsUGTpp.f90
View File

@ -1,4 +1,4 @@
subroutine qsUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
subroutine qsUGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip,&
eta,regularize,nBas,nC,nO,nV,nR,nS,nNuc,ZNuc,rNuc,ENuc,EUHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,&
ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
@ -9,6 +9,9 @@ subroutine qsUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
include 'parameters.h'
! Input variables
logical,intent(in) :: dotest
integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis
double precision,intent(in) :: thresh
@ -103,9 +106,9 @@ subroutine qsUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
! Hello world
write(*,*)
write(*,*)'************************************************'
write(*,*)'| Self-consistent qsUGT calculation |'
write(*,*)'************************************************'
write(*,*)'***********************************'
write(*,*)'* Unrestricted evGTpp Calculation *'
write(*,*)'***********************************'
write(*,*)
! Dimensions of the pp-URPA linear reponse matrices
@ -409,4 +412,16 @@ write(*,*) 'EcGM', EcGM(1)
deallocate(c,cp,P,F,Fp,J,K,SigT,SigTp,Z,error,error_diis,F_diis)
! Testing zone
if(dotest) then
call dump_test_value('U','qsUGTpp correlation energy',sum(EcRPA))
call dump_test_value('U','qsUGTpp HOMOa energy',eGT(nO(1),1))
call dump_test_value('U','qsUGTpp LUMOa energy',eGT(nO(1)+1,1))
call dump_test_value('U','qsUGTpp HOMOa energy',eGT(nO(2),2))
call dump_test_value('U','qsUGTpp LUMOa energy',eGT(nO(2)+1,2))
end if
end subroutine

6
test/methods.test
View File

@ -1,5 +1,5 @@
# RHF UHF GHF ROHF
T F T F
T F F F
# MP2 MP3
T T
# CCD pCCD DCD CCSD CCSD(T)
@ -13,8 +13,8 @@
# G0F2 evGF2 qsGF2 G0F3 evGF3
T T F F F
# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW
F F F F F F
T T T F F F
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
F F F F F F
# Rtest Utest Gtest
T F T
T F F

2
test/options.test
View File

@ -9,7 +9,7 @@
# GF: maxSCF thresh DIIS lin eta renorm reg
256 0.00001 5 F 0.0 0 F
# GW: maxSCF thresh DIIS lin eta TDA_W reg
10 0.00001 5 F 0.0 F F
256 0.00001 5 F 0.0 F F
# GT: maxSCF thresh DIIS lin eta TDA_T reg
256 0.00001 5 F 0.0 F F
# ACFDT: AC Kx XBS