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ppURPA

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This commit is contained in:
EnzoMonino 2022-02-15 13:51:18 +01:00
parent d4c50fa39e
commit 86f501cb78
7 changed files with 62 additions and 92 deletions
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6
input/methods
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@ -1,5 +1,5 @@
# RHF UHF KS MOM # RHF UHF KS MOM
T F F F F T F 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)
@ -13,9 +13,9 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F F F F F F
# G0W0* evGW* qsGW* ufG0W0 ufGW # G0W0* evGW* qsGW* ufG0W0 ufGW
F F F F F T F F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
T F F F F F
# MCMP2 # MCMP2
F F
# * unrestricted version available # * unrestricted version available

6
input/options
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@ -1,11 +1,11 @@
# 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
256 0.0000001 T 5 2 1 F 0.0 F 256 0.0000001 T 5 1 1 T 0.0 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 T T T T 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
@ -15,6 +15,6 @@
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F T F F T
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn
F F T F T F F 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

3
src/LR/print_excitation.f90
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@ -20,9 +20,10 @@ subroutine print_excitation(method,ispin,nS,Omega)
if(ispin == 1) spin_manifold = 'singlet' if(ispin == 1) spin_manifold = 'singlet'
if(ispin == 2) spin_manifold = 'triplet' if(ispin == 2) spin_manifold = 'triplet'
if(ispin == 3) spin_manifold = 'alpha-beta' if(ispin == 3) spin_manifold = 'alpha-beta'
if(ispin == 4) spin_manifold = 'alpha-alpha' if(ispin == 4) spin_manifold = 'alpha-alpha'
if(ispin == 5) spin_manifold = 'spin-conserved' if(ispin == 5) spin_manifold = 'spin-conserved'
if(ispin == 6) spin_manifold = 'spin-flip' if(ispin == 6) spin_manifold = 'spin-flip'
if(ispin == 7) spin_manifold = 'beta-beta'
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------' write(*,*)'-------------------------------------------------------------'

13
src/LR/unrestricted_linear_response_B_pp.f90
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@ -41,11 +41,7 @@ subroutine unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
eF = 0d0 eF = 0d0
!----------------------------------------------- if(ispin == 3) then
! Build B matrix for spin-conserved transitions
!-----------------------------------------------
if(ispin == 1) then
! abab block ! abab block
@ -67,11 +63,8 @@ subroutine unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
end if end if
!-----------------------------------------------
! Build B matrix for spin-flip transitions
!-----------------------------------------------
if(ispin == 2) then if(ispin == 4) then
! aaaa block ! aaaa block
@ -92,7 +85,7 @@ subroutine unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
end do end do
end if end if
if (ispin == 3) then if (ispin == 7) then
! bbbb block ! bbbb block

13
src/LR/unrestricted_linear_response_C_pp.f90
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@ -37,11 +37,8 @@ subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
eF = 0d0 eF = 0d0
!-----------------------------------------------
! Build C matrix for spin-conserved transitions
!-----------------------------------------------
if(ispin == 1) then if(ispin == 3) then
! abab block ! abab block
@ -62,11 +59,7 @@ subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
end if end if
!----------------------------------------------- if(ispin == 4) then
! Build C matrix for spin-flip transitions
!-----------------------------------------------
if(ispin == 2) then
! aaaa block ! aaaa block
@ -90,7 +83,7 @@ subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
end if end if
if (ispin == 3) then if (ispin == 7) then
! bbbb block ! bbbb block

15
src/LR/unrestricted_linear_response_D_pp.f90
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@ -38,11 +38,7 @@ subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nH
eF = 0d0 eF = 0d0
!----------------------------------------------- if(ispin == 3) then
! Build D matrix for spin-conserved transitions
!-----------------------------------------------
if(ispin == 1) then
! abab block ! abab block
@ -63,12 +59,7 @@ subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nH
end if end if
if(ispin == 4) then
!-----------------------------------------------
! Build D matrix for spin-flip transitions
!-----------------------------------------------
if(ispin == 2) then
! aaaa block ! aaaa block
@ -91,7 +82,7 @@ subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nH
end do end do
end if end if
if (ispin == 3) then if (ispin == 7) then
! bbbb block ! bbbb block

98
src/RPA/ppURPA.f90
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@ -51,82 +51,75 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
Ec_ppURPA(:) = 0d0 Ec_ppURPA(:) = 0d0
EcAC(:) = 0d0 EcAC(:) = 0d0
! Spin-conserved manifold !alpha-beta block
if(spin_conserved) then ispin = 1
iblock = 3
ispin = 1 nPab = nV(1)*nV(2)
iblock = 1 nHab = nO(1)*nO(2)
!Spin-conserved quantities nP_sc = nPab
nH_sc = nHab
nPab = nV(1)*nV(2)
nHab = nO(1)*nO(2)
nP_sc = nPab
nH_sc = nHab
! Memory allocation ! Memory allocation
allocate(Omega1sc(nP_sc),X1sc(nP_sc,nP_sc),Y1sc(nH_sc,nP_sc), & allocate(Omega1sc(nP_sc),X1sc(nP_sc,nP_sc),Y1sc(nH_sc,nP_sc), &
Omega2sc(nH_sc),X2sc(nP_sc,nH_sc),Y2sc(nH_sc,nH_sc)) Omega2sc(nH_sc),X2sc(nP_sc,nH_sc),Y2sc(nH_sc,nH_sc))
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
nP_sc,nHaa,nHab,nHbb,nH_sc,1d0,e,ERI_aaaa, & nP_sc,nHaa,nHab,nHbb,nH_sc,1d0,e,ERI_aaaa, &
ERI_aabb,ERI_bbbb,Omega1sc,X1sc,Y1sc, & ERI_aabb,ERI_bbbb,Omega1sc,X1sc,Y1sc, &
Omega2sc,X2sc,Y2sc,Ec_ppURPA(ispin)) Omega2sc,X2sc,Y2sc,Ec_ppURPA(ispin))
call print_excitation('pp-RPA (N+2)',5,nP_sc,Omega1sc) call print_excitation('pp-RPA (N+2)',iblock,nP_sc,Omega1sc)
call print_excitation('pp-RPA (N-2)',5,nH_sc,Omega2sc) call print_excitation('pp-RPA (N-2)',iblock,nH_sc,Omega2sc)
endif !alpha-alpha block
! Spin-flip manifold ispin = 2
iblock = 4
if(spin_flip) then nPaa = nV(1)*(nV(1)-1)/2
nPbb = nV(2)*(nV(2)-1)/2
ispin = 2 nP_sf = nPaa
iblock = 2
!Spin-flip quantities nHaa = nO(1)*(nO(1)-1)/2
nHbb = nO(2)*(nO(2)-1)/2
nPaa = nV(1)*(nV(1)-1)/2 nH_sf = nHaa
nPbb = nV(2)*(nV(2)-1)/2
nP_sf = nPaa allocate(Omega1sf(nP_sf),X1sf(nP_sf,nP_sf),Y1sf(nH_sf,nP_sf), &
Omega2sf(nH_sf),X2sf(nP_sf,nH_sf),Y2sf(nH_sf,nH_sf))
nHaa = nO(1)*(nO(1)-1)/2 call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
nHbb = nO(2)*(nO(2)-1)/2 nP_sf,nHaa,nHab,nHbb,nH_sf,1d0,e,ERI_aaaa, &
ERI_aabb,ERI_bbbb,Omega1sf,X1sf,Y1sf, &
Omega2sf,X2sf,Y2sf,Ec_ppURPA(ispin))
nH_sf = nHaa call print_excitation('pp-RPA (N+2)',iblock,nP_sf,Omega1sf)
call print_excitation('pp-RPA (N-2)',iblock,nH_sf,Omega2sf)
allocate(Omega1sf(nP_sf),X1sf(nP_sf,nP_sf),Y1sf(nH_sf,nP_sf), & deallocate(Omega1sf,X1sf,Y1sf,Omega2sf,X2sf,Y2sf)
Omega2sf(nH_sf),X2sf(nP_sf,nH_sf),Y2sf(nH_sf,nH_sf))
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & !beta-beta block
nP_sf,nHaa,nHab,nHbb,nH_sf,1d0,e,ERI_aaaa, &
ERI_aabb,ERI_bbbb,Omega1sf,X1sf,Y1sf, &
Omega2sf,X2sf,Y2sf,Ec_ppURPA(ispin))
deallocate(Omega1sf,X1sf,Y1sf,Omega2sf,X2sf,Y2sf) iblock = 7
iblock = 3 nP_sf = nPbb
nH_sf = nHbb
nP_sf = nPbb allocate(Omega1sf(nP_sf),X1sf(nP_sf,nP_sf),Y1sf(nH_sf,nP_sf), &
nH_sf = nHbb Omega2sf(nH_sf),X2sf(nP_sf,nH_sf),Y2sf(nH_sf,nH_sf))
allocate(Omega1sf(nP_sf),X1sf(nP_sf,nP_sf),Y1sf(nH_sf,nP_sf), & call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,&
Omega2sf(nH_sf),X2sf(nP_sf,nH_sf),Y2sf(nH_sf,nH_sf)) nP_sf,nHaa,nHab,nHbb,nH_sf,1d0,e,ERI_aaaa,&
ERI_aabb,ERI_bbbb,Omega1sf,X1sf,Y1sf,&
Omega2sf,X2sf,Y2sf,Ec_ppURPA(ispin))
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,& call print_excitation('pp-RPA (N+2)',iblock,nP_sf,Omega1sf)
nP_sf,nHaa,nHab,nHbb,nH_sf,1d0,e,ERI_aaaa,& call print_excitation('pp-RPA (N-2)',iblock,nH_sf,Omega2sf)
ERI_aabb,ERI_bbbb,Omega1sf,X1sf,Y1sf,&
Omega2sf,X2sf,Y2sf,Ec_ppURPA(ispin))
call print_excitation('pp-RPA (N+2)',6,nP_sf,Omega1sf)
call print_excitation('pp-RPA (N-2)',6,nH_sf,Omega2sf)
endif
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
@ -159,5 +152,4 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
! end if ! end if
end subroutine ppURPA end subroutine ppURPA