mirror of
https://github.com/pfloos/quack
synced 2024-11-06 22:24:03 +01:00
merge with T2
This commit is contained in:
Clotilde Marut
commit
82fd7c5fb4
@ -31,7 +31,7 @@
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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1 0.0 0.0
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0.0 0.0 0.0
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# Ncentered ?
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F
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# Parameters for CC weight-dependent exchange functional
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@ -1,9 +1,9 @@
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# RHF UHF KS MOM
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F F T F
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T F F F
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# MP2* MP3 MP2-F12
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F F F
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# CCD pCCD DCD CCSD CCSD(T)
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F F F F F
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F F F T F
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# drCCD rCCD crCCD lCCD
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F F F F
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# CIS* CIS(D) CID CISD FCI
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@ -13,9 +13,9 @@
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW* ufG0W0 ufGW
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F F F F F
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T F F F F
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# G0T0 evGT qsGT
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F F F
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T F F
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# MCMP2
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F
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# * unrestricted version available
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@ -1,5 +1,5 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
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1024 0.00001 T 2 1 1 F F
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
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256 0.0000001 T 5 2 1 T 1.0 F
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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@ -7,14 +7,14 @@
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# spin: TDA singlet triplet spin_conserved spin_flip
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F T T T T
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# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
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256 0.00001 T 5 T 0.0 3 F
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256 0.00001 T 5 T 0.0 3 F
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# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg
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256 0.00001 T 5 T 0.0 F F F F F F
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256 0.00001 T 5 T 0.0 F F F F F F
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# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
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256 0.00001 T 5 T 0.0 F F
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# ACFDT: AC Kx XBS
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F F F
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F T T
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# BSE: BSE dBSE dTDA evDyn
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T T T F
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T F T F
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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1000000 100000 10 0.3 10000 1234 T
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@ -1,4 +1,4 @@
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2
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H 0.0 0.0 0.0
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H 0.0 0.0 0.7
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H 0. 0. 0.
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H 0. 0. 0.741
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@ -86,7 +86,7 @@ subroutine CISD(singlet_manifold,triplet_manifold,nBasin,nCin,nOin,nVin,nRin,ERI
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write(*,*) 'nH = ',nH
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write(*,*)
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maxH = min(nH,41)
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maxH = min(nH,51)
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! Memory allocation
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@ -1,6 +1,6 @@
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subroutine BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF,EcBSE)
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! Compute the Bethe-Salpeter excitation energies
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! Compute the second-order Bethe-Salpeter excitation energies
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implicit none
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include 'parameters.h'
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@ -33,6 +33,8 @@ subroutine BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
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double precision,allocatable :: XpY(:,:,:)
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double precision,allocatable :: XmY(:,:,:)
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double precision :: rho
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double precision,allocatable :: A_sta(:,:,:)
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double precision,allocatable :: B_sta(:,:,:)
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! Output variables
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@ -40,7 +42,8 @@ subroutine BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
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! Memory allocation
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allocate(OmBSE(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin))
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allocate(OmBSE(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin), &
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A_sta(nS,nS,nspin),B_sta(nS,nS,nspin))
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!-------------------
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! Singlet manifold
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@ -51,13 +54,17 @@ subroutine BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
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ispin = 1
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EcBSE(ispin) = 0d0
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! Compute static kernel
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call BSE2_A_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,A_sta(:,:,ispin))
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if(.not.TDA) call BSE2_B_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_sta(:,:,ispin))
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! Compute BSE2 excitation energies
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call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI, &
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OmBSE(:,ispin),rho,EcBSE(ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call linear_response_BSE(ispin,.false.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI,-A_sta(:,:,ispin),-B_sta(:,:,ispin), &
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EcBSE(ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('BSE2 ',ispin,nS,OmBSE(:,ispin))
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call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int, &
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OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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! Compute dynamic correction for BSE via perturbation theory
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@ -67,11 +74,11 @@ subroutine BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
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if(evDyn) then
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call BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
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OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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A_sta(:,:,ispin),B_sta(:,:,ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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else
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call BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
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OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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A_sta(:,:,ispin),B_sta(:,:,ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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end if
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@ -88,13 +95,17 @@ subroutine BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
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ispin = 2
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EcBSE(ispin) = 0d0
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! Compute static kernel
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call BSE2_A_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,A_sta(:,:,ispin))
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if(.not.TDA) call BSE2_B_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_sta(:,:,ispin))
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! Compute BSE2 excitation energies
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call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF(:),ERI(:,:,:,:), &
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OmBSE(:,ispin),rho,EcBSE(ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call linear_response_BSE(ispin,.false.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI,-A_sta(:,:,ispin),-B_sta(:,:,ispin), &
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EcBSE(ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('BSE2 ',ispin,nS,OmBSE(:,ispin))
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call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int, &
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OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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! Compute dynamic correction for BSE via perturbation theory
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@ -103,11 +114,11 @@ subroutine BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
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if(evDyn) then
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call BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
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OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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A_sta(:,:,ispin),B_sta(:,:,ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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else
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call BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
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OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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A_sta(:,:,ispin),B_sta(:,:,ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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end if
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157
src/GF/BSE2_A_matrix_static.f90
Normal file
157
src/GF/BSE2_A_matrix_static.f90
Normal file
@ -0,0 +1,157 @@
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subroutine BSE2_A_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,A_sta)
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! Compute the resonant part of the static BSE2 matrix
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: ispin
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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double precision,intent(in) :: eta
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double precision,intent(in) :: lambda
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: eGF(nBas)
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! Local variables
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double precision :: dem,num
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integer :: i,j,k,l
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integer :: a,b,c,d
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integer :: ia,jb
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! Output variables
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double precision,intent(out) :: A_sta(nS,nS)
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! Initialization
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A_sta(:,:) = 0d0
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! Second-order correlation kernel for the block A of the singlet manifold
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if(ispin == 1) then
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ia = 0
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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ia = ia + 1
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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do k=nC+1,nO
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do c=nO+1,nBas-nR
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dem = - (eGF(c) - eGF(k))
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num = 2d0*ERI(j,k,i,c)*ERI(a,c,b,k) - ERI(j,k,i,c)*ERI(a,c,k,b) &
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- ERI(j,k,c,i)*ERI(a,c,b,k) + 2d0*ERI(j,k,c,i)*ERI(a,c,k,b)
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A_sta(ia,jb) = A_sta(ia,jb) - num*dem/(dem**2 + eta**2)
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dem = + (eGF(c) - eGF(k))
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num = 2d0*ERI(j,c,i,k)*ERI(a,k,b,c) - ERI(j,c,i,k)*ERI(a,k,c,b) &
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- ERI(j,c,k,i)*ERI(a,k,b,c) + 2d0*ERI(j,c,k,i)*ERI(a,k,c,b)
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A_sta(ia,jb) = A_sta(ia,jb) + num*dem/(dem**2 + eta**2)
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end do
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end do
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do c=nO+1,nBas-nR
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do d=nO+1,nBas-nR
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dem = - (eGF(c) + eGF(d))
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num = 2d0*ERI(a,j,c,d)*ERI(c,d,i,b) - ERI(a,j,c,d)*ERI(c,d,b,i) &
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- ERI(a,j,d,c)*ERI(c,d,i,b) + 2d0*ERI(a,j,d,c)*ERI(c,d,b,i)
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A_sta(ia,jb) = A_sta(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
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end do
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end do
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do k=nC+1,nO
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do l=nC+1,nO
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dem = - (eGF(k) + eGF(l))
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num = 2d0*ERI(a,j,k,l)*ERI(k,l,i,b) - ERI(a,j,k,l)*ERI(k,l,b,i) &
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- ERI(a,j,l,k)*ERI(k,l,i,b) + 2d0*ERI(a,j,l,k)*ERI(k,l,b,i)
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A_sta(ia,jb) = A_sta(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
|
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|
||||
end do
|
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end do
|
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|
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end do
|
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end do
|
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|
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end do
|
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end do
|
||||
|
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end if
|
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|
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! Second-order correlation kernel for the block A of the triplet manifold
|
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|
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if(ispin == 2) then
|
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|
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ia = 0
|
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do i=nC+1,nO
|
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do a=nO+1,nBas-nR
|
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ia = ia + 1
|
||||
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
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do b=nO+1,nBas-nR
|
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jb = jb + 1
|
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|
||||
do k=nC+1,nO
|
||||
do c=nO+1,nBas-nR
|
||||
|
||||
dem = - (eGF(c) - eGF(k))
|
||||
num = 2d0*ERI(j,k,i,c)*ERI(a,c,b,k) - ERI(j,k,i,c)*ERI(a,c,k,b) - ERI(j,k,c,i)*ERI(a,c,b,k)
|
||||
|
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A_sta(ia,jb) = A_sta(ia,jb) - num*dem/(dem**2 + eta**2)
|
||||
|
||||
dem = + (eGF(c) - eGF(k))
|
||||
num = 2d0*ERI(j,c,i,k)*ERI(a,k,b,c) - ERI(j,c,i,k)*ERI(a,k,c,b) - ERI(j,c,k,i)*ERI(a,k,b,c)
|
||||
|
||||
A_sta(ia,jb) = A_sta(ia,jb) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
do c=nO+1,nBas-nR
|
||||
do d=nO+1,nBas-nR
|
||||
|
||||
dem = - (eGF(c) + eGF(d))
|
||||
num = ERI(a,j,c,d)*ERI(c,d,b,i) + ERI(a,j,d,c)*ERI(c,d,i,b)
|
||||
|
||||
A_sta(ia,jb) = A_sta(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
do k=nC+1,nO
|
||||
do l=nC+1,nO
|
||||
|
||||
dem = - (eGF(k) + eGF(l))
|
||||
num = ERI(a,j,k,l)*ERI(k,l,b,i) + ERI(a,j,l,k)*ERI(k,l,i,b)
|
||||
|
||||
A_sta(ia,jb) = A_sta(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
|
||||
end subroutine BSE2_A_matrix_static
|
||||
157
src/GF/BSE2_B_matrix_static.f90
Normal file
157
src/GF/BSE2_B_matrix_static.f90
Normal file
@ -0,0 +1,157 @@
|
||||
subroutine BSE2_B_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,B_sta)
|
||||
|
||||
! Compute the anti-resonant part of the static BSE2 matrix
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: ispin
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: eGF(nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: dem,num
|
||||
integer :: i,j,k,l
|
||||
integer :: a,b,c,d
|
||||
integer :: ia,jb
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: B_sta(nS,nS)
|
||||
|
||||
! Initialization
|
||||
|
||||
B_sta(:,:) = 0d0
|
||||
|
||||
! Second-order correlation kernel for the block A of the singlet manifold
|
||||
|
||||
if(ispin == 1) then
|
||||
|
||||
ia = 0
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
ia = ia + 1
|
||||
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
|
||||
do k=nC+1,nO
|
||||
do c=nO+1,nBas-nR
|
||||
|
||||
dem = + eGF(k) - eGF(c)
|
||||
num = 2d0*ERI(b,k,i,c)*ERI(a,c,j,k) - ERI(b,k,i,c)*ERI(a,c,k,j) &
|
||||
- ERI(b,k,c,i)*ERI(a,c,j,k) + 2d0*ERI(b,k,c,i)*ERI(a,c,k,j)
|
||||
|
||||
B_sta(ia,jb) = B_sta(ia,jb) - num*dem/(dem**2 + eta**2)
|
||||
|
||||
dem = - eGF(c) + eGF(k)
|
||||
num = 2d0*ERI(b,c,i,k)*ERI(a,k,j,c) - ERI(b,c,i,k)*ERI(a,k,c,j) &
|
||||
- ERI(b,c,k,i)*ERI(a,k,j,c) + 2d0*ERI(b,c,k,i)*ERI(a,k,c,j)
|
||||
|
||||
B_sta(ia,jb) = B_sta(ia,jb) - num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
do c=nO+1,nBas-nR
|
||||
do d=nO+1,nBas-nR
|
||||
|
||||
dem = - eGF(c) - eGF(d)
|
||||
num = 2d0*ERI(a,b,c,d)*ERI(c,d,i,j) - ERI(a,b,c,d)*ERI(c,d,j,i) &
|
||||
- ERI(a,b,d,c)*ERI(c,d,i,j) + 2d0*ERI(a,b,d,c)*ERI(c,d,j,i)
|
||||
|
||||
B_sta(ia,jb) = B_sta(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
do k=nC+1,nO
|
||||
do l=nC+1,nO
|
||||
|
||||
dem = + eGF(k) + eGF(l)
|
||||
num = 2d0*ERI(a,b,k,l)*ERI(k,l,i,j) - ERI(a,b,k,l)*ERI(k,l,j,i) &
|
||||
- ERI(a,b,l,k)*ERI(k,l,i,j) + 2d0*ERI(a,b,l,k)*ERI(k,l,j,i)
|
||||
|
||||
B_sta(ia,jb) = B_sta(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
! Second-order correlation kernel for the block A of the triplet manifold
|
||||
|
||||
if(ispin == 2) then
|
||||
|
||||
ia = 0
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
ia = ia + 1
|
||||
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
|
||||
do k=nC+1,nO
|
||||
do c=nO+1,nBas-nR
|
||||
|
||||
dem = + eGF(k) - eGF(c)
|
||||
num = 2d0*ERI(b,k,i,c)*ERI(a,c,j,k) - ERI(b,k,i,c)*ERI(a,c,k,j) - ERI(b,k,c,i)*ERI(a,c,j,k)
|
||||
|
||||
B_sta(ia,jb) = B_sta(ia,jb) - num*dem/(dem**2 + eta**2)
|
||||
|
||||
dem = - eGF(c) + eGF(k)
|
||||
num = 2d0*ERI(b,c,i,k)*ERI(a,k,j,c) - ERI(b,c,i,k)*ERI(a,k,c,j) - ERI(b,c,k,i)*ERI(a,k,j,c)
|
||||
|
||||
B_sta(ia,jb) = B_sta(ia,jb) - num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
do c=nO+1,nBas-nR
|
||||
do d=nO+1,nBas-nR
|
||||
|
||||
dem = - eGF(c) - eGF(d)
|
||||
num = ERI(a,b,c,d)*ERI(c,d,j,i) + ERI(a,b,d,c)*ERI(c,d,i,j)
|
||||
|
||||
B_sta(ia,jb) = B_sta(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
do k=nC+1,nO
|
||||
do l=nC+1,nO
|
||||
|
||||
dem = + eGF(k) + eGF(l)
|
||||
num = ERI(a,b,k,l)*ERI(k,l,j,i) + ERI(a,b,l,k)*ERI(k,l,i,j)
|
||||
|
||||
B_sta(ia,jb) = B_sta(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
|
||||
end subroutine BSE2_B_matrix_static
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF,OmBSE,XpY,XmY)
|
||||
subroutine BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF,A_sta,B_sta,OmBSE,XpY,XmY)
|
||||
|
||||
! Compute dynamical effects via perturbation theory for BSE
|
||||
|
||||
@ -21,6 +21,8 @@ subroutine BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipo
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: eGF(nBas)
|
||||
double precision,intent(in) :: A_sta(nS,nS)
|
||||
double precision,intent(in) :: B_sta(nS,nS)
|
||||
double precision,intent(in) :: OmBSE(nS)
|
||||
double precision,intent(in) :: XpY(nS,nS)
|
||||
double precision,intent(in) :: XmY(nS,nS)
|
||||
@ -81,7 +83,7 @@ subroutine BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipo
|
||||
if(dTDA) then
|
||||
|
||||
ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X))
|
||||
OmDyn(ia) = dot_product(X,matmul(Ap_dyn,X))
|
||||
OmDyn(ia) = dot_product(X,matmul(Ap_dyn - A_sta,X))
|
||||
|
||||
else
|
||||
|
||||
@ -94,10 +96,10 @@ subroutine BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipo
|
||||
ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X)) &
|
||||
+ dot_product(Y,matmul(ZAm_dyn,Y))
|
||||
|
||||
OmDyn(ia) = dot_product(X,matmul(Ap_dyn,X)) &
|
||||
- dot_product(Y,matmul(Am_dyn,Y)) &
|
||||
+ dot_product(X,matmul(B_dyn,Y)) &
|
||||
- dot_product(Y,matmul(B_dyn,X))
|
||||
OmDyn(ia) = dot_product(X,matmul(Ap_dyn - A_sta,X)) &
|
||||
- dot_product(Y,matmul(Am_dyn - A_sta,Y)) &
|
||||
+ dot_product(X,matmul(B_dyn - B_sta,Y)) &
|
||||
- dot_product(Y,matmul(B_dyn - B_sta,X))
|
||||
|
||||
end if
|
||||
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int, &
|
||||
eHF,eGF,OmBSE,XpY,XmY)
|
||||
eHF,eGF,A_sta,B_sta,OmBSE,XpY,XmY)
|
||||
|
||||
! Compute self-consistently the dynamical effects via perturbation theory for BSE2
|
||||
|
||||
@ -22,6 +22,8 @@ subroutine BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,n
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: eGF(nBas)
|
||||
double precision,intent(in) :: A_sta(nS,nS)
|
||||
double precision,intent(in) :: B_sta(nS,nS)
|
||||
double precision,intent(in) :: OmBSE(nS)
|
||||
double precision,intent(in) :: XpY(nS,nS)
|
||||
double precision,intent(in) :: XmY(nS,nS)
|
||||
@ -102,7 +104,7 @@ subroutine BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,n
|
||||
|
||||
if(dTDA) then
|
||||
|
||||
OmDyn(ia) = dot_product(X,matmul(Ap_dyn,X))
|
||||
OmDyn(ia) = dot_product(X,matmul(Ap_dyn - A_sta,X))
|
||||
ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X))
|
||||
|
||||
else
|
||||
@ -116,10 +118,10 @@ subroutine BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,n
|
||||
ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X)) &
|
||||
+ dot_product(Y,matmul(ZAm_dyn,Y))
|
||||
|
||||
OmDyn(ia) = dot_product(X,matmul(Ap_dyn,X)) &
|
||||
- dot_product(Y,matmul(Am_dyn,Y)) &
|
||||
+ dot_product(X,matmul(B_dyn,Y)) &
|
||||
- dot_product(Y,matmul(B_dyn,X))
|
||||
OmDyn(ia) = dot_product(X,matmul(Ap_dyn - A_sta,X)) &
|
||||
- dot_product(Y,matmul(Am_dyn - A_sta,Y)) &
|
||||
+ dot_product(X,matmul(B_dyn - B_sta,Y)) &
|
||||
- dot_product(Y,matmul(B_dyn - B_sta,X))
|
||||
|
||||
end if
|
||||
|
||||
|
||||
@ -124,8 +124,8 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
|
||||
|
||||
! Compute BSE singlet excitation energies
|
||||
|
||||
call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TAt+TAs,TBt+TBs, &
|
||||
EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
call linear_response_BSE(ispin,.false.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TAt+TAs,TBt+TBs, &
|
||||
EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
|
||||
call print_excitation('BSE@GT ',ispin,nS,OmBSE(:,ispin))
|
||||
call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int, &
|
||||
@ -163,8 +163,8 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
|
||||
|
||||
! Compute BSE triplet excitation energies
|
||||
|
||||
call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TAt-TAs,TBt-TBs, &
|
||||
EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
call linear_response_BSE(ispin,.false.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TAt-TAs,TBt-TBs, &
|
||||
EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
call print_excitation('BSE@GT ',ispin,nS,OmBSE(:,ispin))
|
||||
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int, &
|
||||
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
|
||||
79
src/GT/Bethe_Salpeter_Tmatrix_so.f90
Normal file
79
src/GT/Bethe_Salpeter_Tmatrix_so.f90
Normal file
@ -0,0 +1,79 @@
|
||||
subroutine Bethe_Salpeter_Tmatrix_so(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,Omega1,X1,Y1,Omega2,X2,Y2,rho1,rho2, &
|
||||
ERI,eT,eGT,EcBSE)
|
||||
|
||||
! Compute the Bethe-Salpeter excitation energies with the T-matrix kernel
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
|
||||
integer,intent(in) :: nOO
|
||||
integer,intent(in) :: nVV
|
||||
|
||||
double precision,intent(in) :: eT(nBas)
|
||||
double precision,intent(in) :: eGT(nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
|
||||
double precision,intent(in) :: Omega1(nVV)
|
||||
double precision,intent(in) :: X1(nVV,nVV)
|
||||
double precision,intent(in) :: Y1(nOO,nVV)
|
||||
double precision,intent(in) :: Omega2(nOO)
|
||||
double precision,intent(in) :: X2(nVV,nOO)
|
||||
double precision,intent(in) :: Y2(nOO,nOO)
|
||||
double precision,intent(in) :: rho1(nBas,nBas,nVV)
|
||||
double precision,intent(in) :: rho2(nBas,nBas,nOO)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: ispin
|
||||
|
||||
double precision :: EcRPA
|
||||
double precision,allocatable :: TA(:,:),TB(:,:)
|
||||
double precision,allocatable :: OmBSE(:)
|
||||
double precision,allocatable :: XpY_BSE(:,:)
|
||||
double precision,allocatable :: XmY_BSE(:,:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: EcBSE
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(TA(nS,nS),TB(nS,nS),OmBSE(nS),XpY_BSE(nS,nS),XmY_BSE(nS,nS))
|
||||
|
||||
!------------------!
|
||||
! Compute T-matrix !
|
||||
!------------------!
|
||||
|
||||
ispin = 4
|
||||
|
||||
call linear_response_pp(ispin,.false.,nBas,nC,nO,nV,nR,nOO,nVV,1d0,eT,ERI, &
|
||||
Omega1,X1,Y1,Omega2,X2,Y2,EcRPA)
|
||||
|
||||
call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,Omega1,rho1,Omega2,rho2,TA)
|
||||
call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,Omega1,rho1,Omega2,rho2,TB)
|
||||
|
||||
!------------------!
|
||||
! Singlet manifold !
|
||||
!------------------!
|
||||
|
||||
ispin = 3
|
||||
EcBSE = 0d0
|
||||
|
||||
! Compute BSE singlet excitation energies
|
||||
|
||||
call linear_response_BSE(ispin,.false.,.false.,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TA,TB, &
|
||||
EcBSE,OmBSE,XpY_BSE,XmY_BSE)
|
||||
|
||||
call print_excitation('BSE@GT ',ispin,nS,OmBSE)
|
||||
|
||||
end subroutine Bethe_Salpeter_Tmatrix_so
|
||||
@ -238,11 +238,6 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
! Free memory
|
||||
|
||||
deallocate(Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,rho1s,rho2s, &
|
||||
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,rho1t,rho2t)
|
||||
|
||||
! Compute the BSE correlation energy via the adiabatic connection
|
||||
|
||||
if(doACFDT) then
|
||||
@ -260,7 +255,8 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
|
||||
end if
|
||||
|
||||
call ACFDT_Tmatrix(exchange_kernel,doXBS,.false.,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, &
|
||||
ERI_MO,eHF,eG0T0,EcAC)
|
||||
nOOs,nVVs,nOOt,nVVt,Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,rho1s,rho2s,Omega1t,X1t,Y1t, &
|
||||
Omega2t,X2t,Y2t,rho1t,rho2t,ERI_MO,eHF,eG0T0,EcAC)
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
||||
|
||||
@ -265,7 +265,8 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
|
||||
end if
|
||||
|
||||
call ACFDT_Tmatrix(exchange_kernel,doXBS,.false.,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, &
|
||||
ERI_MO,eGT,eGT,EcAC)
|
||||
nOOs,nVVs,nOOt,nVVt,Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,rho1s,rho2s,Omega1t,X1t,Y1t, &
|
||||
Omega2t,X2t,Y2t,rho1t,rho2t,ERI_MO,eGT,eGT,EcAC)
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
||||
|
||||
80
src/GT/excitation_density_Tmatrix_so.f90
Normal file
80
src/GT/excitation_density_Tmatrix_so.f90
Normal file
@ -0,0 +1,80 @@
|
||||
subroutine excitation_density_Tmatrix_so(nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1,X2,Y2,rho2)
|
||||
|
||||
! Compute excitation densities for T-matrix self-energy
|
||||
|
||||
implicit none
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nOO,nVV
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: X1(nVV,nVV)
|
||||
double precision,intent(in) :: Y1(nOO,nVV)
|
||||
double precision,intent(in) :: X2(nVV,nOO)
|
||||
double precision,intent(in) :: Y2(nOO,nOO)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: j,k,l
|
||||
integer :: b,c,d
|
||||
integer :: p,q
|
||||
integer :: ab,cd,ij,kl
|
||||
double precision,external :: Kronecker_delta
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: rho1(nBas,nBas,nVV)
|
||||
double precision,intent(out) :: rho2(nBas,nBAs,nOO)
|
||||
|
||||
! Initialization
|
||||
|
||||
rho1(:,:,:) = 0d0
|
||||
rho2(:,:,:) = 0d0
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do q=nC+1,nBas-nR
|
||||
|
||||
do ab=1,nVV
|
||||
|
||||
cd = 0
|
||||
do c=nO+1,nBas-nR
|
||||
do d=c+1,nBas-nR
|
||||
cd = cd + 1
|
||||
rho1(p,q,ab) = rho1(p,q,ab) + (ERI(p,q,c,d) - ERI(p,q,d,c))*X1(cd,ab)
|
||||
end do
|
||||
end do
|
||||
|
||||
kl = 0
|
||||
do k=nC+1,nO
|
||||
do l=k+1,nO
|
||||
kl = kl + 1
|
||||
rho1(p,q,ab) = rho1(p,q,ab) + (ERI(p,q,k,l) - ERI(p,q,l,k))*Y1(kl,ab)
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
|
||||
do ij=1,nOO
|
||||
|
||||
cd = 0
|
||||
do c=nO+1,nBas-nR
|
||||
do d=c+1,nBas-nR
|
||||
cd = cd + 1
|
||||
rho2(p,q,ij) = rho2(p,q,ij) + (ERI(p,q,c,d) - ERI(p,q,d,c))*X2(cd,ij)
|
||||
end do
|
||||
end do
|
||||
|
||||
kl = 0
|
||||
do k=nC+1,nO
|
||||
do l=k+1,nO
|
||||
kl = kl + 1
|
||||
rho2(p,q,ij) = rho2(p,q,ij) + (ERI(p,q,k,l) - ERI(p,q,l,k))*Y2(kl,ij)
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
|
||||
end subroutine excitation_density_Tmatrix_so
|
||||
@ -389,7 +389,8 @@ subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,T
|
||||
end if
|
||||
|
||||
call ACFDT_Tmatrix(exchange_kernel,doXBS,.false.,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, &
|
||||
ERI_MO,eGT,eGT,EcAC)
|
||||
nOOs,nVVs,nOOt,nVVt,Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,rho1s,rho2s,Omega1t,X1t,Y1t, &
|
||||
Omega2t,X2t,Y2t,rho1t,rho2t,ERI_MO,eGT,eGT,EcAC)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
|
||||
63
src/GT/renormalization_factor_Tmatrix_so.f90
Normal file
63
src/GT/renormalization_factor_Tmatrix_so.f90
Normal file
@ -0,0 +1,63 @@
|
||||
subroutine renormalization_factor_Tmatrix_so(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,Z)
|
||||
|
||||
! Compute renormalization factor of the T-matrix self-energy
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR
|
||||
integer,intent(in) :: nOO
|
||||
integer,intent(in) :: nVV
|
||||
double precision,intent(in) :: e(nBas)
|
||||
double precision,intent(in) :: Omega1(nVV)
|
||||
double precision,intent(in) :: rho1(nBas,nBas,nVV)
|
||||
double precision,intent(in) :: Omega2(nOO)
|
||||
double precision,intent(in) :: rho2(nBas,nBas,nOO)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,j,k,l,a,b,c,d,p,cd,kl
|
||||
double precision :: eps
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Z(nBas)
|
||||
|
||||
! Initialize
|
||||
|
||||
Z(:) = 0d0
|
||||
|
||||
!----------------------------------------------
|
||||
! T-matrix renormalization factor in the spinorbital basis
|
||||
!----------------------------------------------
|
||||
|
||||
! Occupied part of the T-matrix self-energy
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do i=nC+1,nO
|
||||
do cd=1,nVV
|
||||
eps = e(p) + e(i) - Omega1(cd)
|
||||
Z(p) = Z(p) + (rho1(p,i,cd)/eps)**2
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Virtual part of the T-matrix self-energy
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do a=nO+1,nBas-nR
|
||||
do kl=1,nOO
|
||||
eps = e(p) + e(a) - Omega2(kl)
|
||||
Z(p) = Z(p) + (rho2(p,a,kl)/eps)**2
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Compute renormalization factor from derivative of SigT
|
||||
|
||||
Z(:) = 1d0/(1d0 + Z(:))
|
||||
|
||||
end subroutine renormalization_factor_Tmatrix_so
|
||||
63
src/GT/self_energy_Tmatrix_diag_so.f90
Normal file
63
src/GT/self_energy_Tmatrix_diag_so.f90
Normal file
@ -0,0 +1,63 @@
|
||||
subroutine self_energy_Tmatrix_diag_so(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,SigT)
|
||||
|
||||
! Compute diagonal of the correlation part of the T-matrix self-energy
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nOO
|
||||
integer,intent(in) :: nVV
|
||||
double precision,intent(in) :: e(nBas)
|
||||
double precision,intent(in) :: Omega1(nVV)
|
||||
double precision,intent(in) :: rho1(nBas,nBas,nVV)
|
||||
double precision,intent(in) :: Omega2(nOO)
|
||||
double precision,intent(in) :: rho2(nBas,nBas,nOO)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,j,k,l,a,b,c,d,p,cd,kl
|
||||
double precision :: eps
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: SigT(nBas)
|
||||
|
||||
! Initialize
|
||||
|
||||
SigT(:) = 0d0
|
||||
|
||||
!----------------------------------------------
|
||||
! T-matrix self-energy in the spinorbital basis
|
||||
!----------------------------------------------
|
||||
|
||||
! Occupied part of the T-matrix self-energy
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do i=nC+1,nO
|
||||
do cd=1,nVV
|
||||
eps = e(p) + e(i) - Omega1(cd)
|
||||
SigT(p) = SigT(p) + rho1(p,i,cd)**2/eps
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Virtual part of the T-matrix self-energy
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do a=nO+1,nBas-nR
|
||||
do kl=1,nOO
|
||||
eps = e(p) + e(a) - Omega2(kl)
|
||||
SigT(p) = SigT(p) + rho2(p,a,kl)**2/eps
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine self_energy_Tmatrix_diag_so
|
||||
124
src/GT/soG0T0.f90
Normal file
124
src/GT/soG0T0.f90
Normal file
@ -0,0 +1,124 @@
|
||||
subroutine soG0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
|
||||
|
||||
! Perform G0W0 calculation with a T-matrix self-energy (G0T0) in the spinorbital basis
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: eta
|
||||
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: ERHF
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: ispin
|
||||
integer :: nOO
|
||||
integer :: nVV
|
||||
double precision :: EcRPA
|
||||
double precision :: EcGM
|
||||
double precision :: EcBSE
|
||||
integer :: nBas2,nC2,nO2,nV2,nR2,nS2
|
||||
double precision,allocatable :: Omega1(:)
|
||||
double precision,allocatable :: X1(:,:)
|
||||
double precision,allocatable :: Y1(:,:)
|
||||
double precision,allocatable :: rho1(:,:,:)
|
||||
double precision,allocatable :: Omega2(:)
|
||||
double precision,allocatable :: X2(:,:)
|
||||
double precision,allocatable :: Y2(:,:)
|
||||
double precision,allocatable :: rho2(:,:,:)
|
||||
double precision,allocatable :: SigT(:)
|
||||
double precision,allocatable :: Z(:)
|
||||
double precision,allocatable :: eG0T0(:)
|
||||
double precision,allocatable :: seHF(:)
|
||||
double precision,allocatable :: sERI(:,:,:,:)
|
||||
|
||||
! Hello world
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'************************************************'
|
||||
write(*,*)'| One-shot soG0T0 calculation |'
|
||||
write(*,*)'************************************************'
|
||||
write(*,*)
|
||||
|
||||
! Define occupied and virtual spaces
|
||||
|
||||
nBas2 = 2*nBas
|
||||
nO2 = 2*nO
|
||||
nV2 = 2*nV
|
||||
nC2 = 2*nC
|
||||
nR2 = 2*nR
|
||||
nS2 = nO2*nV2
|
||||
|
||||
|
||||
! Spatial to spin orbitals
|
||||
|
||||
allocate(seHF(nBas2),sERI(nBas2,nBas2,nBas2,nBas2))
|
||||
|
||||
call spatial_to_spin_MO_energy(nBas,eHF,nBas2,seHF)
|
||||
call spatial_to_spin_ERI(nBas,ERI,nBas2,sERI)
|
||||
|
||||
! Dimensions of the rr-RPA linear reponse matrices
|
||||
|
||||
nOO = nO2*(nO2 - 1)/2
|
||||
nVV = nV2*(nV2 - 1)/2
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(Omega1(nVV),X1(nVV,nVV),Y1(nOO,nVV), &
|
||||
Omega2(nOO),X2(nVV,nOO),Y2(nOO,nOO), &
|
||||
rho1(nBas2,nBas2,nVV),rho2(nBas2,nBas2,nOO), &
|
||||
eG0T0(nBas2),SigT(nBas2),Z(nBas2))
|
||||
|
||||
!----------------------------------------------
|
||||
! Spinorbital basis
|
||||
!----------------------------------------------
|
||||
|
||||
ispin = 4
|
||||
|
||||
! Compute linear response
|
||||
|
||||
call linear_response_pp(ispin,.false.,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,1d0,seHF,sERI, &
|
||||
Omega1,X1,Y1,Omega2,X2,Y2,EcRPA)
|
||||
|
||||
call print_excitation('pp-RPA (N+2)',ispin,nVV,Omega1)
|
||||
call print_excitation('pp-RPA (N-2)',ispin,nOO,Omega2)
|
||||
|
||||
! Compute excitation densities for the T-matrix
|
||||
|
||||
call excitation_density_Tmatrix_so(nBas2,nC2,nO2,nV2,nR2,nOO,nVV,sERI,X1,Y1,rho1,X2,Y2,rho2)
|
||||
|
||||
!----------------------------------------------
|
||||
! Compute T-matrix version of the self-energy
|
||||
!----------------------------------------------
|
||||
|
||||
call self_energy_Tmatrix_diag_so(eta,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,seHF, &
|
||||
Omega1,rho1,Omega2,rho2,SigT)
|
||||
|
||||
! Compute renormalization factor for T-matrix self-energy
|
||||
|
||||
call renormalization_factor_Tmatrix_so(eta,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,seHF, &
|
||||
Omega1,rho1,Omega2,rho2,Z)
|
||||
|
||||
!----------------------------------------------
|
||||
! Solve the quasi-particle equation
|
||||
!----------------------------------------------
|
||||
|
||||
eG0T0(:) = seHF(:) + Z(:)*SigT(:)
|
||||
|
||||
!----------------------------------------------
|
||||
! Dump results
|
||||
!----------------------------------------------
|
||||
|
||||
call print_G0T0(nBas2,nO2,seHF,ENuc,ERHF,SigT,Z,eG0T0,EcGM,EcRPA)
|
||||
|
||||
|
||||
call Bethe_Salpeter_Tmatrix_so(eta,nBas2,nC2,nO2,nV2,nR2,nS2,nOO,nVV,Omega1,X1,Y1,Omega2,X2,Y2,rho1,rho2, &
|
||||
sERI,seHF,eG0T0,EcBSE)
|
||||
|
||||
end subroutine soG0T0
|
||||
@ -42,14 +42,17 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,
|
||||
double precision,allocatable :: XpY_BSE(:,:,:)
|
||||
double precision,allocatable :: XmY_BSE(:,:,:)
|
||||
|
||||
double precision,allocatable :: WA_sta(:,:)
|
||||
double precision,allocatable :: WB_sta(:,:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: EcBSE(nspin)
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS))
|
||||
allocate(OmBSE(nS,nspin),XpY_BSE(nS,nS,nspin),XmY_BSE(nS,nS,nspin))
|
||||
allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS), &
|
||||
WA_sta(nS,nS),WB_sta(nS,nS),OmBSE(nS,nspin),XpY_BSE(nS,nS,nspin),XmY_BSE(nS,nS,nspin))
|
||||
|
||||
!---------------------------------
|
||||
! Compute (singlet) RPA screening
|
||||
@ -58,10 +61,13 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,
|
||||
isp_W = 1
|
||||
EcRPA = 0d0
|
||||
|
||||
call linear_response(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,OmRPA, &
|
||||
rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call linear_response(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
|
||||
EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
|
||||
|
||||
call static_screening_WA(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WA_sta)
|
||||
call static_screening_WB(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WB_sta)
|
||||
|
||||
!-------------------
|
||||
! Singlet manifold
|
||||
!-------------------
|
||||
@ -73,8 +79,8 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,
|
||||
|
||||
! Compute BSE excitation energies
|
||||
|
||||
call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,OmRPA, &
|
||||
rho_RPA,EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
call linear_response_BSE(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,WA_sta,WB_sta, &
|
||||
EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
call print_excitation('BSE@GW ',ispin,nS,OmBSE(:,ispin))
|
||||
call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int, &
|
||||
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
@ -112,8 +118,8 @@ subroutine Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,
|
||||
|
||||
! Compute BSE excitation energies
|
||||
|
||||
call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,OmRPA, &
|
||||
rho_RPA,EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
call linear_response_BSE(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,WA_sta,WB_sta, &
|
||||
EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
call print_excitation('BSE@GW ',ispin,nS,OmBSE(:,ispin))
|
||||
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int, &
|
||||
OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
|
||||
|
||||
@ -90,16 +90,16 @@ subroutine Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,O
|
||||
eps_Am = - OmBSE - OmRPA(kc) - (eGW(b) - eGW(i))
|
||||
chi_Am = chi_Am + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*eps_Am/(eps_Am**2 + eta**2)
|
||||
|
||||
eps_Bp = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(b))
|
||||
eps_Bp = - OmRPA(kc) - (eGW(a) - eGW(b))
|
||||
chi_Bp = chi_Bp + rho_RPA(i,b,kc)*rho_RPA(a,j,kc)*eps_Bp/(eps_Bp**2 + eta**2)
|
||||
|
||||
eps_Bp = + OmBSE - OmRPA(kc) - (eGW(j) - eGW(i))
|
||||
eps_Bp = - OmRPA(kc) - (eGW(j) - eGW(i))
|
||||
chi_Bp = chi_Bp + rho_RPA(i,b,kc)*rho_RPA(a,j,kc)*eps_Bp/(eps_Bp**2 + eta**2)
|
||||
|
||||
eps_Bm = - OmBSE - OmRPA(kc) - (eGW(a) - eGW(b))
|
||||
eps_Bm = - OmRPA(kc) - (eGW(a) - eGW(b))
|
||||
chi_Bm = chi_Bm + rho_RPA(i,b,kc)*rho_RPA(a,j,kc)*eps_Bm/(eps_Bm**2 + eta**2)
|
||||
|
||||
eps_Bm = - OmBSE - OmRPA(kc) - (eGW(j) - eGW(i))
|
||||
eps_Bm = - OmRPA(kc) - (eGW(j) - eGW(i))
|
||||
chi_Bm = chi_Bm + rho_RPA(i,b,kc)*rho_RPA(a,j,kc)*eps_Bm/(eps_Bm**2 + eta**2)
|
||||
|
||||
enddo
|
||||
|
||||
@ -109,8 +109,8 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
|
||||
! Compute screening !
|
||||
!-------------------!
|
||||
|
||||
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0, &
|
||||
eHF,ERI_MO,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call linear_response(ispin,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0, &
|
||||
eHF,ERI_MO,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
|
||||
if(print_W) call print_excitation('RPA@HF ',ispin,nS,OmRPA)
|
||||
|
||||
@ -168,8 +168,8 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
|
||||
|
||||
! Compute the RPA correlation energy
|
||||
|
||||
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eG0W0,ERI_MO,OmRPA, &
|
||||
rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call linear_response(ispin,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eG0W0,ERI_MO, &
|
||||
EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
|
||||
!--------------!
|
||||
! Dump results !
|
||||
|
||||
@ -93,8 +93,8 @@ subroutine G0W0_SOSEX(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDy
|
||||
!-------------------!
|
||||
|
||||
do ispin=1,nspin
|
||||
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI_MO, &
|
||||
OmRPA(:,ispin),rho_RPA(:,:,:,ispin),EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin))
|
||||
call linear_response(ispin,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI_MO, &
|
||||
EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin))
|
||||
if(print_W) call print_excitation('RPA@HF ',ispin,nS,OmRPA)
|
||||
end do
|
||||
|
||||
@ -126,8 +126,8 @@ subroutine G0W0_SOSEX(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDy
|
||||
! Compute the RPA correlation energy
|
||||
|
||||
do ispin=1,nspin
|
||||
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eSOSEX,ERI_MO,OmRPA(:,ispin), &
|
||||
rho_RPA(:,:,:,ispin),EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin))
|
||||
call linear_response(ispin,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eSOSEX,ERI_MO, &
|
||||
EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin))
|
||||
end do
|
||||
|
||||
!--------------!
|
||||
|
||||
@ -151,8 +151,8 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
|
||||
|
||||
if(.not. GW0 .or. nSCF == 0) then
|
||||
|
||||
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,OmRPA, &
|
||||
rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call linear_response(ispin,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO, &
|
||||
EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
|
||||
end if
|
||||
|
||||
|
||||
@ -181,8 +181,8 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
|
||||
|
||||
if(.not. GW0 .or. nSCF == 0) then
|
||||
|
||||
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO, &
|
||||
OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call linear_response(ispin,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO, &
|
||||
EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
if(print_W) call print_excitation('RPA@qsGW ',ispin,nS,OmRPA)
|
||||
|
||||
endif
|
||||
|
||||
@ -14,7 +14,8 @@ subroutine self_energy_exchange_diag(nBas,c,P,ERI,SigX)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: q,mu,nu
|
||||
integer :: mu,nu
|
||||
integer :: q
|
||||
double precision,allocatable :: Fx(:,:)
|
||||
|
||||
! Output variables
|
||||
|
||||
@ -1,4 +1,5 @@
|
||||
subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T,V,Hc,F,ERI,dipole_int,X,ERHF,e,c,P,Vx)
|
||||
subroutine RHF(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nO,S,T,V,Hc,F,ERI,dipole_int,X,ERHF,e,c,P,Vx)
|
||||
|
||||
! Perform restricted Hartree-Fock calculation
|
||||
|
||||
@ -7,8 +8,11 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: maxSCF,max_diis,guess_type
|
||||
integer,intent(in) :: maxSCF
|
||||
integer,intent(in) :: max_diis
|
||||
integer,intent(in) :: guess_type
|
||||
double precision,intent(in) :: thresh
|
||||
double precision,intent(in) :: level_shift
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nO
|
||||
@ -46,7 +50,6 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T
|
||||
double precision,allocatable :: K(:,:)
|
||||
double precision,allocatable :: cp(:,:)
|
||||
double precision,allocatable :: Fp(:,:)
|
||||
double precision,allocatable :: ON(:)
|
||||
|
||||
! Output variables
|
||||
|
||||
@ -71,30 +74,22 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(J(nBas,nBas),K(nBas,nBas),error(nBas,nBas), &
|
||||
cp(nBas,nBas),Fp(nBas,nBas),ON(nBas), &
|
||||
allocate(J(nBas,nBas),K(nBas,nBas),error(nBas,nBas),cp(nBas,nBas),Fp(nBas,nBas), &
|
||||
error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
|
||||
|
||||
! Guess coefficients and eigenvalues
|
||||
! Guess coefficients and density matrix
|
||||
|
||||
call mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
|
||||
|
||||
! ON(:) = 0d0
|
||||
! do i=1,nO
|
||||
! ON(i) = 1d0
|
||||
! ON(i) = dble(2*i-1)
|
||||
! end do
|
||||
|
||||
! call density_matrix(nBas,ON,c,P)
|
||||
call mo_guess(nBas,guess_type,S,Hc,X,c)
|
||||
P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
|
||||
|
||||
! Initialization
|
||||
|
||||
n_diis = 0
|
||||
F_diis(:,:) = 0d0
|
||||
error_diis(:,:) = 0d0
|
||||
Conv = 1d0
|
||||
nSCF = 0
|
||||
rcond = 0d0
|
||||
Conv = 1d0
|
||||
n_diis = 0
|
||||
nSCF = 0
|
||||
rcond = 0d0
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Main SCF loop
|
||||
@ -123,17 +118,25 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T
|
||||
! Check convergence
|
||||
|
||||
error = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
|
||||
Conv = maxval(abs(error))
|
||||
Conv = maxval(abs(error))
|
||||
|
||||
! DIIS extrapolation
|
||||
|
||||
n_diis = min(n_diis+1,max_diis)
|
||||
if(abs(rcond) > 1d-7) then
|
||||
if(abs(rcond) > 1d-15) then
|
||||
|
||||
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
|
||||
|
||||
else
|
||||
|
||||
n_diis = 0
|
||||
|
||||
end if
|
||||
|
||||
! Level-shifting
|
||||
|
||||
if(level_shift > 0d0 .and. Conv > thresh) call level_shifting(level_shift,nBas,nO,S,c,F)
|
||||
|
||||
! Diagonalize Fock matrix
|
||||
|
||||
Fp = matmul(transpose(X),matmul(F,X))
|
||||
@ -145,13 +148,11 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T
|
||||
|
||||
P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
|
||||
|
||||
! call density_matrix(nBas,ON,c,P)
|
||||
|
||||
! Compute HF energy
|
||||
|
||||
ERHF = trace_matrix(nBas,matmul(P,Hc)) &
|
||||
+ 0.5d0*trace_matrix(nBas,matmul(P,J)) &
|
||||
+ 0.25d0*trace_matrix(nBas,matmul(P,K))
|
||||
ERHF = trace_matrix(nBas,matmul(P,Hc)) &
|
||||
+ 0.5d0*trace_matrix(nBas,matmul(P,J)) &
|
||||
+ 0.25d0*trace_matrix(nBas,matmul(P,K))
|
||||
|
||||
! Compute HOMO-LUMO gap
|
||||
|
||||
@ -205,6 +206,6 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T
|
||||
|
||||
! Compute Vx for post-HF calculations
|
||||
|
||||
call mo_fock_exchange_potential(nBas,c,K,Vx)
|
||||
call mo_fock_exchange_potential(nBas,c,P,ERI,Vx)
|
||||
|
||||
end subroutine RHF
|
||||
|
||||
@ -1,4 +1,5 @@
|
||||
subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EUHF,e,c,P,Vx)
|
||||
subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EUHF,e,c,P,Vx)
|
||||
|
||||
! Perform unrestricted Hartree-Fock calculation
|
||||
|
||||
@ -11,6 +12,7 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nO
|
||||
integer,intent(in) :: max_diis
|
||||
integer,intent(in) :: guess_type
|
||||
logical,intent(in) :: mix
|
||||
double precision,intent(in) :: level_shift
|
||||
double precision,intent(in) :: thresh
|
||||
integer,intent(in) :: nBas
|
||||
|
||||
@ -79,22 +81,12 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nO
|
||||
K(nBas,nBas,nspin),err(nBas,nBas,nspin),cp(nBas,nBas,nspin), &
|
||||
err_diis(nBasSq,max_diis,nspin),F_diis(nBasSq,max_diis,nspin))
|
||||
|
||||
! Guess coefficients and eigenvalues
|
||||
! Guess coefficients and demsity matrices
|
||||
|
||||
if(guess_type == 1) then
|
||||
|
||||
F(:,:,:) = 0d0
|
||||
do ispin=1,nspin
|
||||
F(:,:,ispin) = Hc(:,:)
|
||||
end do
|
||||
|
||||
else if(guess_type == 2) then
|
||||
|
||||
do ispin=1,nspin
|
||||
call random_number(F(:,:,ispin))
|
||||
end do
|
||||
|
||||
end if
|
||||
do ispin=1,nspin
|
||||
call mo_guess(nBas,guess_type,S,Hc,X,c(:,:,ispin))
|
||||
P(:,:,ispin) = matmul(c(:,1:nO(ispin),ispin),transpose(c(:,1:nO(ispin),ispin)))
|
||||
end do
|
||||
|
||||
! Initialization
|
||||
|
||||
@ -179,13 +171,28 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nO
|
||||
! DIIS extrapolation
|
||||
|
||||
n_diis = min(n_diis+1,max_diis)
|
||||
if(minval(rcond(:)) > 1d-7) then
|
||||
|
||||
if(minval(rcond(:)) > 1d-15) then
|
||||
|
||||
do ispin=1,nspin
|
||||
if(nO(ispin) > 1) call DIIS_extrapolation(rcond(ispin),nBasSq,nBasSq,n_diis,err_diis(:,1:n_diis,ispin), &
|
||||
F_diis(:,1:n_diis,ispin),err(:,:,ispin),F(:,:,ispin))
|
||||
end do
|
||||
|
||||
else
|
||||
|
||||
n_diis = 0
|
||||
|
||||
end if
|
||||
|
||||
! Level-shifting
|
||||
|
||||
if(level_shift > 0d0 .and. Conv > thresh) then
|
||||
|
||||
do ispin=1,nspin
|
||||
call level_shifting(level_shift,nBas,nO(ispin),S,c(:,:,ispin),F(:,:,ispin))
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
@ -253,7 +260,7 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nO
|
||||
! Compute Vx for post-HF calculations
|
||||
|
||||
do ispin=1,nspin
|
||||
call mo_fock_exchange_potential(nBas,c(:,:,ispin),K(:,:,ispin),Vx(:,ispin))
|
||||
call mo_fock_exchange_potential(nBas,c(:,:,ispin),P(:,:,ispin),ERI,Vx(:,ispin))
|
||||
end do
|
||||
|
||||
end subroutine UHF
|
||||
|
||||
33
src/HF/core_guess.f90
Normal file
33
src/HF/core_guess.f90
Normal file
@ -0,0 +1,33 @@
|
||||
subroutine core_guess(nBas,Hc,X,c)
|
||||
|
||||
! Core guess of the molecular orbitals for HF calculation
|
||||
|
||||
implicit none
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: Hc(nBas,nBas)
|
||||
double precision,intent(in) :: X(nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision,allocatable :: cp(:,:)
|
||||
double precision,allocatable :: e(:)
|
||||
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: c(nBas,nBas)
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(cp(nBas,nBas),e(nBas))
|
||||
|
||||
! Core guess
|
||||
|
||||
cp(:,:) = matmul(transpose(X(:,:)),matmul(Hc(:,:),X(:,:)))
|
||||
call diagonalize_matrix(nBas,cp,e)
|
||||
c(:,:) = matmul(X(:,:),cp(:,:))
|
||||
|
||||
end subroutine
|
||||
@ -1,47 +1,39 @@
|
||||
subroutine huckel_guess(nBas,nO,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
|
||||
subroutine huckel_guess(nBas,S,Hc,X,c)
|
||||
|
||||
! Hickel guess of the molecular orbitals for HF calculation
|
||||
! Hickel guess
|
||||
|
||||
implicit none
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nO
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
double precision,intent(in) :: Hc(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(inout):: J(nBas,nBas)
|
||||
double precision,intent(inout):: K(nBas,nBas)
|
||||
double precision,intent(in) :: X(nBas,nBas)
|
||||
double precision,intent(inout):: cp(nBas,nBas)
|
||||
double precision,intent(inout):: F(nBas,nBas)
|
||||
double precision,intent(inout):: Fp(nBas,nBas)
|
||||
double precision,intent(inout):: e(nBas)
|
||||
double precision,intent(inout):: P(nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: mu,nu
|
||||
double precision :: a
|
||||
|
||||
double precision,allocatable :: F(:,:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: c(nBas,nBas)
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(F(nBas,nBas))
|
||||
|
||||
! Extended Huckel parameter
|
||||
|
||||
a = 1.75d0
|
||||
|
||||
Fp(:,:) = matmul(transpose(X(:,:)),matmul(Hc(:,:),X(:,:)))
|
||||
cp(:,:) = Fp(:,:)
|
||||
call diagonalize_matrix(nBas,cp,e)
|
||||
c(:,:) = matmul(X(:,:),cp(:,:))
|
||||
|
||||
call Coulomb_matrix_AO_basis(nBas,P,ERI,J)
|
||||
call exchange_matrix_AO_basis(nBas,P,ERI,K)
|
||||
|
||||
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:)
|
||||
! GWH approximation
|
||||
|
||||
do mu=1,nBas
|
||||
F(mu,mu) = Hc(mu,mu)
|
||||
do nu=mu+1,nBas
|
||||
|
||||
F(mu,nu) = 0.5d0*a*S(mu,nu)*(Hc(mu,mu) + Hc(nu,nu))
|
||||
@ -50,9 +42,6 @@ subroutine huckel_guess(nBas,nO,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
Fp(:,:) = matmul(transpose(X(:,:)),matmul(F(:,:),X(:,:)))
|
||||
cp(:,:) = Fp(:,:)
|
||||
call diagonalize_matrix(nBas,cp,e)
|
||||
c(:,:) = matmul(X(:,:),cp(:,:))
|
||||
call core_guess(nBas,F,X,c)
|
||||
|
||||
end subroutine
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine mo_fock_exchange_potential(nBas,c,Fx,Vx)
|
||||
subroutine mo_fock_exchange_potential(nBas,c,P,ERI,Vx)
|
||||
|
||||
! Compute the exchange potential in the MO basis
|
||||
|
||||
@ -9,12 +9,14 @@ subroutine mo_fock_exchange_potential(nBas,c,Fx,Vx)
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: c(nBas,nBas)
|
||||
double precision,intent(in) :: Fx(nBas,nBas)
|
||||
double precision,intent(in) :: P(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: mu,nu
|
||||
integer :: p
|
||||
integer :: q
|
||||
double precision,allocatable :: Fx(:,:)
|
||||
|
||||
! Output variables
|
||||
|
||||
@ -22,13 +24,18 @@ subroutine mo_fock_exchange_potential(nBas,c,Fx,Vx)
|
||||
|
||||
! Compute Vx
|
||||
|
||||
allocate(Fx(nBas,nBas))
|
||||
call exchange_matrix_AO_basis(nBas,P,ERI,Fx)
|
||||
|
||||
Vx(:) = 0d0
|
||||
do p=1,nBas
|
||||
do q=1,nBas
|
||||
do mu=1,nBas
|
||||
do nu=1,nBas
|
||||
Vx(p) = Vx(p) + c(mu,p)*Fx(mu,nu)*c(nu,p)
|
||||
Vx(q) = Vx(q) + c(mu,q)*Fx(mu,nu)*c(nu,q)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
deallocate(Fx)
|
||||
|
||||
end subroutine mo_fock_exchange_potential
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
|
||||
subroutine mo_guess(nBas,guess_type,S,Hc,X,c)
|
||||
|
||||
! Guess of the molecular orbitals for HF calculation
|
||||
|
||||
@ -7,19 +7,10 @@ subroutine mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: guess_type
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
double precision,intent(in) :: Hc(nBas,nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(inout):: J(nBas,nBas)
|
||||
double precision,intent(inout):: K(nBas,nBas)
|
||||
double precision,intent(in) :: X(nBas,nBas)
|
||||
double precision,intent(inout):: cp(nBas,nBas)
|
||||
double precision,intent(inout):: F(nBas,nBas)
|
||||
double precision,intent(inout):: Fp(nBas,nBas)
|
||||
double precision,intent(inout):: e(nBas)
|
||||
double precision,intent(inout):: P(nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
@ -31,14 +22,11 @@ subroutine mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
|
||||
|
||||
if(guess_type == 1) then
|
||||
|
||||
Fp = matmul(transpose(X),matmul(Hc,X))
|
||||
cp(:,:) = Fp(:,:)
|
||||
call diagonalize_matrix(nBas,cp,e)
|
||||
c = matmul(X,cp)
|
||||
call core_guess(nBas,Hc,X,c)
|
||||
|
||||
elseif(guess_type == 2) then
|
||||
|
||||
call huckel_guess(nBas,nO,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
|
||||
call huckel_guess(nBas,S,Hc,X,c)
|
||||
|
||||
elseif(guess_type == 3) then
|
||||
|
||||
@ -51,6 +39,4 @@ subroutine mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
|
||||
|
||||
endif
|
||||
|
||||
P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
|
||||
|
||||
end subroutine
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,Omega_RPA,rho_RPA,EcRPA,Omega,XpY,XmY)
|
||||
subroutine linear_response(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,Ec,Omega,XpY,XmY)
|
||||
|
||||
! Compute linear response
|
||||
|
||||
@ -9,7 +9,6 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,E
|
||||
|
||||
logical,intent(in) :: dRPA
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: BSE
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: ispin
|
||||
integer,intent(in) :: nBas
|
||||
@ -22,9 +21,6 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,E
|
||||
double precision,intent(in) :: e(nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
|
||||
double precision,intent(in) :: Omega_RPA(nS)
|
||||
double precision,intent(in) :: rho_RPA(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: trace_matrix
|
||||
@ -38,7 +34,7 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,E
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: EcRPA
|
||||
double precision,intent(out) :: Ec
|
||||
double precision,intent(out) :: Omega(nS)
|
||||
double precision,intent(out) :: XpY(nS,nS)
|
||||
double precision,intent(out) :: XmY(nS,nS)
|
||||
@ -51,8 +47,6 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,E
|
||||
|
||||
call linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,A)
|
||||
|
||||
if(BSE) call Bethe_Salpeter_A_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega_RPA,rho_RPA,A)
|
||||
|
||||
! Tamm-Dancoff approximation
|
||||
|
||||
if(TDA) then
|
||||
@ -67,8 +61,6 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,E
|
||||
|
||||
call linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B)
|
||||
|
||||
if(BSE) call Bethe_Salpeter_B_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega_RPA,rho_RPA,B)
|
||||
|
||||
! Build A + B and A - B matrices
|
||||
|
||||
ApB = A + B
|
||||
@ -111,6 +103,6 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,E
|
||||
|
||||
! Compute the RPA correlation energy
|
||||
|
||||
EcRPA = 0.5d0*(sum(Omega) - trace_matrix(nS,A))
|
||||
Ec = 0.5d0*(sum(Omega) - trace_matrix(nS,A))
|
||||
|
||||
end subroutine linear_response
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,A_BSE,B_BSE,EcRPA,Omega,XpY,XmY)
|
||||
subroutine linear_response_BSE(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,A_BSE,B_BSE,Ec,Omega,XpY,XmY)
|
||||
|
||||
! Compute linear response
|
||||
|
||||
@ -7,9 +7,17 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: dRPA,TDA
|
||||
integer,intent(in) :: ispin
|
||||
logical,intent(in) :: dRPA
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: BSE
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: ispin,nBas,nC,nO,nV,nR,nS
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: e(nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
@ -29,7 +37,7 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: EcRPA
|
||||
double precision,intent(out) :: Ec
|
||||
double precision,intent(out) :: Omega(nS)
|
||||
double precision,intent(out) :: XpY(nS,nS)
|
||||
double precision,intent(out) :: XmY(nS,nS)
|
||||
@ -42,12 +50,7 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda
|
||||
|
||||
call linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,A)
|
||||
|
||||
! print*,'A'
|
||||
! call matout(nS,nS,A)
|
||||
! print*,'TA'
|
||||
! call matout(nS,nS,A_BSE)
|
||||
|
||||
A(:,:) = A(:,:) - A_BSE(:,:)
|
||||
if(BSE) A(:,:) = A(:,:) - A_BSE(:,:)
|
||||
|
||||
! Tamm-Dancoff approximation
|
||||
|
||||
@ -63,12 +66,7 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda
|
||||
|
||||
call linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B)
|
||||
|
||||
! print*,'B'
|
||||
! call matout(nS,nS,B)
|
||||
! print*,'TB'
|
||||
! call matout(nS,nS,B_BSE)
|
||||
|
||||
B(:,:) = B(:,:) - B_BSE(:,:)
|
||||
if(BSE) B(:,:) = B(:,:) - B_BSE(:,:)
|
||||
|
||||
! Build A + B and A - B matrices
|
||||
|
||||
@ -82,10 +80,6 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda
|
||||
if(minval(Omega) < 0d0) &
|
||||
call print_warning('You may have instabilities in linear response: A-B is not positive definite!!')
|
||||
|
||||
! do ia=1,nS
|
||||
! if(Omega(ia) < 0d0) Omega(ia) = 0d0
|
||||
! end do
|
||||
|
||||
call ADAt(nS,AmB,1d0*sqrt(Omega),AmBSq)
|
||||
call ADAt(nS,AmB,1d0/sqrt(Omega),AmBIv)
|
||||
|
||||
@ -96,10 +90,6 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda
|
||||
if(minval(Omega) < 0d0) &
|
||||
call print_warning('You may have instabilities in linear response: negative excitations!!')
|
||||
|
||||
! do ia=1,nS
|
||||
! if(Omega(ia) < 0d0) Omega(ia) = 0d0
|
||||
! end do
|
||||
|
||||
Omega = sqrt(Omega)
|
||||
|
||||
XpY = matmul(transpose(Z),AmBSq)
|
||||
@ -112,6 +102,6 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda
|
||||
|
||||
! Compute the RPA correlation energy
|
||||
|
||||
EcRPA = 0.5d0*(sum(Omega) - trace_matrix(nS,A))
|
||||
Ec = 0.5d0*(sum(Omega) - trace_matrix(nS,A))
|
||||
|
||||
end subroutine linear_response_Tmatrix
|
||||
end subroutine linear_response_BSE
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,lambda,&
|
||||
e,ERI_aaaa,ERI_aabb,ERI_bbbb,C_pp)
|
||||
subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,&
|
||||
lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,C_pp)
|
||||
|
||||
! Compute linear response
|
||||
|
||||
@ -54,7 +54,7 @@ subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
|
||||
do d=nO(2)+1,nBas-nR(2)
|
||||
cd = cd + 1
|
||||
C_pp(ab,cd) = (e(a,1) + e(b,2))*Kronecker_delta(a,c) &
|
||||
*Kronecker_delta(b,d) + lambda*ERI_aabb(a,b,c,d)
|
||||
*Kronecker_delta(b,d) + lambda*ERI_aabb(a,b,c,d)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
@ -79,9 +79,10 @@ subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
|
||||
do d=c+1,nBas-nR(1)
|
||||
cd = cd + 1
|
||||
|
||||
C_pp(ab,cd) = (e(a,1) + e(b,1) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
|
||||
+ lambda*(ERI_aaaa(a,b,c,d) - ERI_aaaa(a,b,d,c))
|
||||
!write(*,*) C_pp(ab,cd)
|
||||
C_pp(ab,cd) = (e(a,1) + e(b,1) - eF)*Kronecker_delta(a,c)&
|
||||
*Kronecker_delta(b,d) + lambda*(ERI_aaaa(a,b,c,d) &
|
||||
- ERI_aaaa(a,b,d,c))
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
@ -103,12 +104,13 @@ subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nP
|
||||
cd = cd + 1
|
||||
|
||||
C_pp(ab,cd) = (e(a,2) + e(b,2) - eF)*Kronecker_delta(a,c) &
|
||||
*Kronecker_delta(b,d) + lambda*(ERI_bbbb(a,b,c,d) - ERI_bbbb(a,b,d,c))
|
||||
*Kronecker_delta(b,d) + lambda*(ERI_bbbb(a,b,c,d) &
|
||||
- ERI_bbbb(a,b,d,c))
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nHt,lambda,&
|
||||
e,ERI_aaaa,ERI_aabb,ERI_bbbb,D_pp)
|
||||
subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nHt,&
|
||||
lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,D_pp)
|
||||
|
||||
! Compute linear response
|
||||
|
||||
@ -55,7 +55,7 @@ subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nH
|
||||
do l=nC(2)+1,nO(2)
|
||||
kl = kl + 1
|
||||
D_pp(ij,kl) = -(e(i,1) + e(j,2))*Kronecker_delta(i,k)&
|
||||
*Kronecker_delta(j,l) +lambda*ERI_aabb(i,j,k,l)
|
||||
*Kronecker_delta(j,l) +lambda*ERI_aabb(i,j,k,l)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
@ -81,14 +81,15 @@ subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nH
|
||||
do l=k+1,nO(1)
|
||||
kl = kl + 1
|
||||
|
||||
D_pp(ij,kl) = -(e(i,1) + e(j,1) - eF)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
|
||||
+ lambda*(ERI_aaaa(i,j,k,l) - ERI_aaaa(i,j,l,k))
|
||||
D_pp(ij,kl) = -(e(i,1) + e(j,1) - eF)*Kronecker_delta(i,k)&
|
||||
*Kronecker_delta(j,l) + lambda*(ERI_aaaa(i,j,k,l) &
|
||||
- ERI_aaaa(i,j,l,k))
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end if
|
||||
end if
|
||||
|
||||
if (ispin == 3) then
|
||||
|
||||
@ -104,7 +105,8 @@ subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nH
|
||||
kl = kl + 1
|
||||
|
||||
D_pp(ij,kl) = -(e(i,2) + e(j,2) - eF)*Kronecker_delta(i,k) &
|
||||
*Kronecker_delta(j,l) + lambda*(ERI_bbbb(i,j,k,l) - ERI_bbbb(i,j,l,k))
|
||||
*Kronecker_delta(j,l) + lambda*(ERI_bbbb(i,j,k,l) &
|
||||
- ERI_bbbb(i,j,l,k))
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
@ -1,6 +1,7 @@
|
||||
subroutine unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt, &
|
||||
nHaa,nHab,nHbb,nHt,lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Omega1,X1,Y1,Omega2,X2,Y2,&
|
||||
EcRPA)
|
||||
subroutine unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,&
|
||||
nPt,nHaa,nHab,nHbb,nHt,lambda,e,ERI_aaaa,&
|
||||
ERI_aabb,ERI_bbbb,Omega1,X1,Y1,Omega2,X2,Y2,&
|
||||
EcRPA)
|
||||
|
||||
! Compute linear response for unrestricted formalism
|
||||
|
||||
@ -56,53 +57,47 @@ EcRPA)
|
||||
! Memory allocation
|
||||
|
||||
|
||||
allocate(C(nPt,nPt),B(nPt,nHt),D(nHt,nHt),M(nPt+nHt,nPt+nHt),Z(nPt+nHt,nPt+nHt)&
|
||||
,Omega(nPt+nHt))
|
||||
!write(*,*) 'Hello'
|
||||
allocate(C(nPt,nPt),B(nPt,nHt),D(nHt,nHt),M(nPt+nHt,nPt+nHt),Z(nPt+nHt,nPt+nHt),&
|
||||
Omega(nPt+nHt))
|
||||
|
||||
! Build C, B and D matrices for the pp channel
|
||||
|
||||
call unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,lambda,&
|
||||
e,ERI_aaaa,ERI_aabb,ERI_bbbb,C)
|
||||
call unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,&
|
||||
lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,C)
|
||||
|
||||
call unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,nHaa,&
|
||||
nHab,nHbb,nHt,lambda,ERI_aaaa,ERI_aabb,ERI_bbbb,B)
|
||||
call unrestricted_linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,nHaa,&
|
||||
nHab,nHbb,nHt,lambda,ERI_aaaa,ERI_aabb,&
|
||||
ERI_bbbb,B)
|
||||
|
||||
!call matout(nPt,nHt,B)
|
||||
!write(*,*) 'Hello'
|
||||
call unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nHt,lambda,&
|
||||
e,ERI_aaaa,ERI_aabb,ERI_bbbb,D)
|
||||
call unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nHt,&
|
||||
lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,D)
|
||||
|
||||
!call matout(nHt,nHt,D)
|
||||
!write(*,*) 'Hello'
|
||||
! Diagonal blocks
|
||||
|
||||
M( 1:nPt , 1:nPt) = + C(1:nPt,1:nPt)
|
||||
M(nPt+1:nPt+nHt,nPt+1:nPt+nHt) = - D(1:nHt,1:nHt)
|
||||
M( 1:nPt , 1:nPt) = + C(1:nPt,1:nPt)
|
||||
M(nPt+1:nPt+nHt,nPt+1:nPt+nHt) = - D(1:nHt,1:nHt)
|
||||
|
||||
! Off-diagonal blocks
|
||||
! Off-diagonal blocks
|
||||
|
||||
M( 1:nPt ,nPt+1:nHt+nPt) = - B(1:nPt,1:nHt)
|
||||
M(nPt+1:nHt+nPt, 1:nPt) = + transpose(B(1:nPt,1:nHt))
|
||||
|
||||
!call matout(nPt+nHt,nPt+nHt,M)
|
||||
M( 1:nPt ,nPt+1:nHt+nPt) = - B(1:nPt,1:nHt)
|
||||
M(nPt+1:nHt+nPt, 1:nPt) = + transpose(B(1:nPt,1:nHt))
|
||||
|
||||
! Diagonalize the p-h matrix
|
||||
|
||||
if(nHt+nPt > 0) call diagonalize_general_matrix(nHt+nPt,M,Omega,Z)
|
||||
|
||||
! Split the various quantities in p-p and h-h parts
|
||||
! Split the various quantities in p-p and h-h parts
|
||||
|
||||
call sort_ppRPA(nHt,nPt,Omega(:),Z(:,:),Omega1(:),X1(:,:),Y1(:,:),Omega2(:),X2(:,:),&
|
||||
Y2(:,:))
|
||||
call sort_ppRPA(nHt,nPt,Omega(:),Z(:,:),Omega1(:),X1(:,:),Y1(:,:),Omega2(:),X2(:,:),&
|
||||
Y2(:,:))
|
||||
|
||||
! Compute the RPA correlation energy
|
||||
|
||||
EcRPA = 0.5d0*( sum(Omega1(:)) - sum(Omega2(:)) - trace_matrix(nPt,C(:,:)) - trace_matrix(nHt,D(:,:)) )
|
||||
EcRPA = 0.5d0*( sum(Omega1(:)) - sum(Omega2(:)) - trace_matrix(nPt,C(:,:)) &
|
||||
- trace_matrix(nHt,D(:,:)) )
|
||||
EcRPA1 = +sum(Omega1(:)) - trace_matrix(nPt,C(:,:))
|
||||
EcRPA2 = -sum(Omega2(:)) - trace_matrix(nHt,D(:,:))
|
||||
if(abs(EcRPA - EcRPA1) > 1d-6 .or. abs(EcRPA - EcRPA2) > 1d-6) &
|
||||
print*,'!!! Issue in pp-RPA linear reponse calculation RPA1 != RPA2 !!!'
|
||||
|
||||
|
||||
|
||||
end subroutine unrestricted_linear_response_pp
|
||||
|
||||
@ -111,7 +111,7 @@ program QuAcK
|
||||
double precision :: start_Bas ,end_Bas ,t_Bas
|
||||
|
||||
integer :: maxSCF_HF,n_diis_HF
|
||||
double precision :: thresh_HF
|
||||
double precision :: thresh_HF,level_shift
|
||||
logical :: DIIS_HF,guess_type,ortho_type,mix
|
||||
|
||||
integer :: maxSCF_CC,n_diis_CC
|
||||
@ -180,15 +180,15 @@ program QuAcK
|
||||
|
||||
! Read options for methods
|
||||
|
||||
call read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type,mix,dostab, &
|
||||
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
|
||||
TDA,singlet,triplet,spin_conserved,spin_flip, &
|
||||
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF,regGF, &
|
||||
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW, &
|
||||
COHSEX,SOSEX,TDA_W,G0W,GW0, &
|
||||
maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
|
||||
doACFDT,exchange_kernel,doXBS, &
|
||||
BSE,dBSE,dTDA,evDyn, &
|
||||
call read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type,mix,level_shift,dostab, &
|
||||
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
|
||||
TDA,singlet,triplet,spin_conserved,spin_flip, &
|
||||
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF,regGF, &
|
||||
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW, &
|
||||
COHSEX,SOSEX,TDA_W,G0W,GW0, &
|
||||
maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
|
||||
doACFDT,exchange_kernel,doXBS, &
|
||||
BSE,dBSE,dTDA,evDyn, &
|
||||
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
|
||||
|
||||
! Weird stuff
|
||||
@ -292,7 +292,7 @@ program QuAcK
|
||||
end if
|
||||
|
||||
call cpu_time(start_HF)
|
||||
call RHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nNuc,ZNuc,rNuc,ENuc, &
|
||||
call RHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nO,S,T,V,Hc,F_AO,ERI_AO,dipole_int_AO,X,ERHF,eHF,cHF,PHF,Vxc)
|
||||
call cpu_time(end_HF)
|
||||
|
||||
@ -312,7 +312,7 @@ program QuAcK
|
||||
unrestricted = .true.
|
||||
|
||||
call cpu_time(start_HF)
|
||||
call UHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,mix,nNuc,ZNuc,rNuc,ENuc, &
|
||||
call UHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EUHF,eHF,cHF,PHF,Vxc)
|
||||
call cpu_time(end_HF)
|
||||
|
||||
@ -332,7 +332,7 @@ program QuAcK
|
||||
unrestricted = .true.
|
||||
|
||||
call cpu_time(start_KS)
|
||||
call eDFT(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC, &
|
||||
call eDFT(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC, &
|
||||
nO,nV,nR,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
|
||||
max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI_AO,dipole_int_AO,EUHF,eHF,cHF,PHF,Vxc)
|
||||
|
||||
@ -1159,6 +1159,7 @@ program QuAcK
|
||||
|
||||
else
|
||||
|
||||
! call soG0T0(eta_GT,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI_MO,eHF)
|
||||
call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
|
||||
linGT,eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO, &
|
||||
PHF,cHF,eHF,Vxc,eG0T0)
|
||||
|
||||
@ -1,12 +1,12 @@
|
||||
subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type,mix,dostab, &
|
||||
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
|
||||
TDA,singlet,triplet,spin_conserved,spin_flip, &
|
||||
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF,regGF, &
|
||||
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW, &
|
||||
COHSEX,SOSEX,TDA_W,G0W,GW0, &
|
||||
maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
|
||||
doACFDT,exchange_kernel,doXBS, &
|
||||
BSE,dBSE,dTDA,evDyn, &
|
||||
subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type,mix,level_shift,dostab, &
|
||||
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
|
||||
TDA,singlet,triplet,spin_conserved,spin_flip, &
|
||||
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF,regGF, &
|
||||
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW, &
|
||||
COHSEX,SOSEX,TDA_W,G0W,GW0, &
|
||||
maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
|
||||
doACFDT,exchange_kernel,doXBS, &
|
||||
BSE,dBSE,dTDA,evDyn, &
|
||||
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
|
||||
|
||||
! Read desired methods
|
||||
@ -22,6 +22,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
integer,intent(out) :: guess_type
|
||||
integer,intent(out) :: ortho_type
|
||||
logical,intent(out) :: mix
|
||||
double precision,intent(out) :: level_shift
|
||||
logical,intent(out) :: dostab
|
||||
|
||||
integer,intent(out) :: maxSCF_CC
|
||||
@ -100,14 +101,15 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
guess_type = 1
|
||||
ortho_type = 1
|
||||
mix = .false.
|
||||
level_shift = 0d0
|
||||
dostab = .false.
|
||||
|
||||
read(1,*)
|
||||
read(1,*) maxSCF_HF,thresh_HF,answer1,n_diis_HF,guess_type,ortho_type,answer2,answer3
|
||||
read(1,*) maxSCF_HF,thresh_HF,answer1,n_diis_HF,guess_type,ortho_type,answer2,level_shift,answer3
|
||||
|
||||
if(answer1 == 'T') DIIS_HF = .true.
|
||||
if(answer2 == 'T') mix = .true.
|
||||
if(answer3 == 'T') dostab = .true.
|
||||
if(answer1 == 'T') DIIS_HF = .true.
|
||||
if(answer2 == 'T') mix = .true.
|
||||
if(answer3 == 'T') dostab = .true.
|
||||
|
||||
if(.not.DIIS_HF) n_diis_HF = 1
|
||||
|
||||
|
||||
@ -32,6 +32,8 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,nB
|
||||
double precision,allocatable :: Ec(:,:)
|
||||
|
||||
double precision :: EcRPA
|
||||
double precision,allocatable :: WA(:,:)
|
||||
double precision,allocatable :: WB(:,:)
|
||||
double precision,allocatable :: OmRPA(:)
|
||||
double precision,allocatable :: XpY_RPA(:,:)
|
||||
double precision,allocatable :: XmY_RPA(:,:)
|
||||
@ -48,7 +50,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,nB
|
||||
! Memory allocation
|
||||
|
||||
allocate(Ec(nAC,nspin))
|
||||
allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS))
|
||||
allocate(WA(nS,nS),WB(nS,nS),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS))
|
||||
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin))
|
||||
|
||||
! Antisymmetrized kernel version
|
||||
@ -69,10 +71,13 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,nB
|
||||
isp_W = 1
|
||||
EcRPA = 0d0
|
||||
|
||||
call linear_response(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,OmRPA, &
|
||||
rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call linear_response(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
|
||||
EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
|
||||
|
||||
call static_screening_WA(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WA)
|
||||
call static_screening_WB(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WB)
|
||||
|
||||
! Singlet manifold
|
||||
|
||||
if(singlet) then
|
||||
@ -94,15 +99,18 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,nB
|
||||
|
||||
if(doXBS) then
|
||||
|
||||
call linear_response(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI,OmRPA, &
|
||||
rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call linear_response(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, &
|
||||
EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
|
||||
! call print_excitation('W^lambda: ',isp_W,nS,OmRPA)
|
||||
|
||||
call static_screening_WA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WA)
|
||||
call static_screening_WB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WB)
|
||||
|
||||
end if
|
||||
|
||||
call linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,OmRPA, &
|
||||
rho_RPA,EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
call linear_response_BSE(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,WA,WB, &
|
||||
EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
|
||||
call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS, &
|
||||
ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
|
||||
@ -143,14 +151,17 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,nB
|
||||
|
||||
if(doXBS) then
|
||||
|
||||
call linear_response(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI,OmRPA, &
|
||||
rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call linear_response(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, &
|
||||
EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
|
||||
|
||||
call static_screening_WA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WA)
|
||||
call static_screening_WB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WB)
|
||||
|
||||
end if
|
||||
|
||||
call linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,OmRPA, &
|
||||
rho_RPA,EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
call linear_response_BSE(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,WA,WB, &
|
||||
EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
|
||||
call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
|
||||
|
||||
|
||||
@ -1,5 +1,6 @@
|
||||
subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, &
|
||||
ERI,eT,eGT,EcAC)
|
||||
nOOs,nVVs,nOOt,nVVt,Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,rho1s,rho2s,Omega1t,X1t,Y1t, &
|
||||
Omega2t,X2t,Y2t,rho1t,rho2t,ERI,eT,eGT,EcAC)
|
||||
|
||||
! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem for the T-matrix
|
||||
|
||||
@ -26,6 +27,28 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
|
||||
integer,intent(in) :: nOOs
|
||||
integer,intent(in) :: nOOt
|
||||
integer,intent(in) :: nVVs
|
||||
integer,intent(in) :: nVVt
|
||||
|
||||
double precision,intent(in) :: Omega1s(nVVs)
|
||||
double precision,intent(in) :: X1s(nVVs,nVVs)
|
||||
double precision,intent(in) :: Y1s(nOOs,nVVs)
|
||||
double precision,intent(in) :: Omega2s(nOOs)
|
||||
double precision,intent(in) :: X2s(nVVs,nOOs)
|
||||
double precision,intent(in) :: Y2s(nOOs,nOOs)
|
||||
double precision,intent(in) :: rho1s(nBas,nBas,nVVs)
|
||||
double precision,intent(in) :: rho2s(nBas,nBas,nOOs)
|
||||
double precision,intent(in) :: Omega1t(nVVt)
|
||||
double precision,intent(in) :: X1t(nVVt,nVVt)
|
||||
double precision,intent(in) :: Y1t(nOOt,nVVt)
|
||||
double precision,intent(in) :: Omega2t(nOOt)
|
||||
double precision,intent(in) :: X2t(nVVt,nOOt)
|
||||
double precision,intent(in) :: Y2t(nOOt,nOOt)
|
||||
double precision,intent(in) :: rho1t(nBas,nBas,nVVt)
|
||||
double precision,intent(in) :: rho2t(nBas,nBas,nOOt)
|
||||
|
||||
double precision,intent(in) :: eT(nBas)
|
||||
double precision,intent(in) :: eGT(nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
@ -39,46 +62,23 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
|
||||
double precision :: lambda
|
||||
double precision,allocatable :: Ec(:,:)
|
||||
|
||||
integer :: nOOs,nOOt
|
||||
integer :: nVVs,nVVt
|
||||
|
||||
double precision :: EcRPA(nspin)
|
||||
double precision,allocatable :: TA(:,:)
|
||||
double precision,allocatable :: TB(:,:)
|
||||
double precision,allocatable :: TAs(:,:)
|
||||
double precision,allocatable :: TBs(:,:)
|
||||
double precision,allocatable :: TAt(:,:)
|
||||
double precision,allocatable :: TBt(:,:)
|
||||
double precision,allocatable :: Omega(:,:)
|
||||
double precision,allocatable :: XpY(:,:,:)
|
||||
double precision,allocatable :: XmY(:,:,:)
|
||||
|
||||
double precision,allocatable :: Omega1s(:),Omega1t(:)
|
||||
double precision,allocatable :: X1s(:,:),X1t(:,:)
|
||||
double precision,allocatable :: Y1s(:,:),Y1t(:,:)
|
||||
double precision,allocatable :: rho1s(:,:,:),rho1t(:,:,:)
|
||||
double precision,allocatable :: Omega2s(:),Omega2t(:)
|
||||
double precision,allocatable :: X2s(:,:),X2t(:,:)
|
||||
double precision,allocatable :: Y2s(:,:),Y2t(:,:)
|
||||
double precision,allocatable :: rho2s(:,:,:),rho2t(:,:,:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: EcAC(nspin)
|
||||
|
||||
! Useful quantities
|
||||
|
||||
nOOs = nO*nO
|
||||
nVVs = nV*nV
|
||||
|
||||
nOOt = nO*(nO-1)/2
|
||||
nVVt = nV*(nV-1)/2
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(Omega1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs), &
|
||||
Omega2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs), &
|
||||
rho1s(nBas,nBas,nVVs),rho2s(nBas,nBas,nOOs), &
|
||||
Omega1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), &
|
||||
Omega2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), &
|
||||
rho1t(nBas,nBas,nVVt),rho2t(nBas,nBas,nOOt))
|
||||
allocate(TA(nS,nS),TB(nS,nS),Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin))
|
||||
allocate(TAs(nS,nS),TBs(nS,nS),TAt(nS,nS),TBt(nS,nS), &
|
||||
Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin))
|
||||
allocate(Ec(nAC,nspin))
|
||||
|
||||
! Antisymmetrized kernel version
|
||||
@ -113,11 +113,6 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
|
||||
|
||||
lambda = rAC(iAC)
|
||||
|
||||
! Initialize T matrix
|
||||
|
||||
TA(:,:) = 0d0
|
||||
TB(:,:) = 0d0
|
||||
|
||||
if(doXBS) then
|
||||
|
||||
isp_T = 1
|
||||
@ -128,8 +123,8 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
|
||||
|
||||
call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
|
||||
|
||||
call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TA)
|
||||
if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TB)
|
||||
call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Omega1s,rho1s,Omega2s,rho2s,TAs)
|
||||
if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Omega1s,rho1s,Omega2s,rho2s,TBs)
|
||||
|
||||
isp_T = 2
|
||||
iblock = 4
|
||||
@ -139,13 +134,13 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
|
||||
|
||||
call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
|
||||
|
||||
call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TA)
|
||||
if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TB)
|
||||
call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Omega1t,rho1t,Omega2t,rho2t,TAt)
|
||||
if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Omega1t,rho1t,Omega2t,rho2t,TBt)
|
||||
|
||||
end if
|
||||
|
||||
call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, &
|
||||
EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
call linear_response_BSE(ispin,.false.,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TAt+TAs,TBt+TBs, &
|
||||
EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
|
||||
call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
|
||||
|
||||
@ -183,11 +178,6 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
|
||||
|
||||
lambda = rAC(iAC)
|
||||
|
||||
! Initialize T matrix
|
||||
|
||||
TA(:,:) = 0d0
|
||||
TB(:,:) = 0d0
|
||||
|
||||
if(doXBS) then
|
||||
|
||||
isp_T = 1
|
||||
@ -198,8 +188,8 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
|
||||
|
||||
call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
|
||||
|
||||
call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TA)
|
||||
if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TB)
|
||||
call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Omega1s,rho1s,Omega2s,rho2s,TAs)
|
||||
if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Omega1s,rho1s,Omega2s,rho2s,TBs)
|
||||
|
||||
isp_T = 2
|
||||
iblock = 4
|
||||
@ -209,13 +199,13 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
|
||||
|
||||
call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
|
||||
|
||||
call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TA)
|
||||
if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TB)
|
||||
call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Omega1t,rho1t,Omega2t,rho2t,TAt)
|
||||
if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Omega1t,rho1t,Omega2t,rho2t,TBt)
|
||||
|
||||
end if
|
||||
|
||||
call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, &
|
||||
EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
call linear_response_BSE(ispin,.false.,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TAt-TAs,TBt-TBs, &
|
||||
EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
|
||||
call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
|
||||
|
||||
|
||||
@ -33,6 +33,8 @@ subroutine ACFDT_cr(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta
|
||||
double precision,allocatable :: Ec(:,:)
|
||||
|
||||
double precision :: EcRPA
|
||||
double precision,allocatable :: WA(:,:)
|
||||
double precision,allocatable :: WB(:,:)
|
||||
double precision,allocatable :: OmRPA(:)
|
||||
double precision,allocatable :: XpY_RPA(:,:)
|
||||
double precision,allocatable :: XmY_RPA(:,:)
|
||||
@ -49,7 +51,7 @@ subroutine ACFDT_cr(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta
|
||||
! Memory allocation
|
||||
|
||||
allocate(Ec(nAC,nspin))
|
||||
allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS))
|
||||
allocate(WA(nS,nS),WB(nS,nS),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS))
|
||||
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin))
|
||||
|
||||
! Antisymmetrized kernel version
|
||||
@ -70,10 +72,13 @@ subroutine ACFDT_cr(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta
|
||||
isp_W = 1
|
||||
EcRPA = 0d0
|
||||
|
||||
call linear_response(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,OmRPA, &
|
||||
rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call linear_response(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
|
||||
EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
|
||||
|
||||
call static_screening_WA(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WA)
|
||||
call static_screening_WB(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,WB)
|
||||
|
||||
! Singlet manifold
|
||||
|
||||
if(singlet) then
|
||||
@ -95,15 +100,18 @@ subroutine ACFDT_cr(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta
|
||||
|
||||
if(doXBS) then
|
||||
|
||||
call linear_response(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI,OmRPA, &
|
||||
rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call linear_response(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, &
|
||||
EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
|
||||
! call print_excitation('W^lambda: ',isp_W,nS,OmRPA)
|
||||
|
||||
call static_screening_WA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WA)
|
||||
call static_screening_WB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WB)
|
||||
|
||||
end if
|
||||
|
||||
call linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,OmRPA, &
|
||||
rho_RPA,EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
call linear_response_BSE(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,WA,WB, &
|
||||
EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
|
||||
call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS, &
|
||||
ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
|
||||
@ -144,14 +152,17 @@ subroutine ACFDT_cr(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta
|
||||
|
||||
if(doXBS) then
|
||||
|
||||
call linear_response(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI,OmRPA, &
|
||||
rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call linear_response(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, &
|
||||
EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
|
||||
|
||||
call static_screening_WA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WA)
|
||||
call static_screening_WB(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_RPA,WB)
|
||||
|
||||
end if
|
||||
|
||||
call linear_response(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,OmRPA, &
|
||||
rho_RPA,EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
call linear_response_BSE(ispin,dRPA,TDA,BSE,eta,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,WA,WB, &
|
||||
EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
|
||||
call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
|
||||
|
||||
|
||||
@ -33,7 +33,6 @@ subroutine RPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR,
|
||||
double precision,allocatable :: XpY(:,:,:)
|
||||
double precision,allocatable :: XmY(:,:,:)
|
||||
|
||||
double precision :: rho
|
||||
double precision :: EcRPA(nspin)
|
||||
double precision :: EcAC(nspin)
|
||||
|
||||
@ -67,7 +66,7 @@ subroutine RPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR,
|
||||
|
||||
ispin = 1
|
||||
|
||||
call linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,rho,Omega(:,ispin), &
|
||||
call linear_response(ispin,.true.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI, &
|
||||
EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
call print_excitation('RPA@HF ',ispin,nS,Omega(:,ispin))
|
||||
call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
@ -80,7 +79,7 @@ subroutine RPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR,
|
||||
|
||||
ispin = 2
|
||||
|
||||
call linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,rho,Omega(:,ispin), &
|
||||
call linear_response(ispin,.true.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI, &
|
||||
EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
call print_excitation('RPA@HF ',ispin,nS,Omega(:,ispin))
|
||||
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
|
||||
@ -34,7 +34,6 @@ subroutine RPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR
|
||||
double precision,allocatable :: XpY(:,:,:)
|
||||
double precision,allocatable :: XmY(:,:,:)
|
||||
|
||||
double precision :: rho
|
||||
double precision :: EcRPAx(nspin)
|
||||
double precision :: EcAC(nspin)
|
||||
|
||||
@ -69,7 +68,7 @@ subroutine RPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR
|
||||
|
||||
ispin = 1
|
||||
|
||||
call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Omega(:,ispin),rho, &
|
||||
call linear_response(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI, &
|
||||
EcRPAx(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
call print_excitation('RPAx@HF ',ispin,nS,Omega(:,ispin))
|
||||
call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
@ -82,7 +81,7 @@ subroutine RPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,nR
|
||||
|
||||
ispin = 2
|
||||
|
||||
call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Omega(:,ispin),rho, &
|
||||
call linear_response(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI, &
|
||||
EcRPAx(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
call print_excitation('RPAx@HF ',ispin,nS,Omega(:,ispin))
|
||||
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
|
||||
@ -34,7 +34,6 @@ subroutine crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
|
||||
double precision,allocatable :: XpY(:,:,:)
|
||||
double precision,allocatable :: XmY(:,:,:)
|
||||
|
||||
double precision :: rho
|
||||
double precision :: EcRPAx(nspin)
|
||||
double precision :: EcAC(nspin)
|
||||
|
||||
@ -68,7 +67,7 @@ subroutine crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
|
||||
|
||||
ispin = 1
|
||||
|
||||
call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,-1d0,eHF,ERI,Omega(:,ispin),rho, &
|
||||
call linear_response(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,-1d0,eHF,ERI, &
|
||||
EcRPAx(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
call print_excitation('crRPA@HF ',ispin,nS,Omega(:,ispin))
|
||||
call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
@ -81,7 +80,7 @@ subroutine crRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
|
||||
|
||||
ispin = 2
|
||||
|
||||
call linear_response(ispin,.false.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,-1d0,eHF,ERI,Omega(:,ispin),rho, &
|
||||
call linear_response(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,-1d0,eHF,ERI, &
|
||||
EcRPAx(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
call print_excitation('crRPA@HF ',ispin,nS,Omega(:,ispin))
|
||||
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
|
||||
@ -25,7 +25,7 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: ispin
|
||||
integer :: ispin,iblock
|
||||
integer :: nPaa,nPbb,nPab,nP_sc,nP_sf
|
||||
integer :: nHaa,nHbb,nHab,nH_sc,nH_sf
|
||||
double precision,allocatable :: Omega1sc(:),Omega1sf(:)
|
||||
@ -56,25 +56,28 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
|
||||
if(spin_conserved) then
|
||||
|
||||
ispin = 1
|
||||
iblock = 1
|
||||
|
||||
!spin-conserved quantities
|
||||
!Spin-conserved quantities
|
||||
|
||||
nPab = nV(1)*nV(2)
|
||||
nHab = nO(1)*nO(2)
|
||||
nPab = nV(1)*nV(2)
|
||||
nHab = nO(1)*nO(2)
|
||||
|
||||
nP_sc = nPab
|
||||
nH_sc = nHab
|
||||
nP_sc = nPab
|
||||
nH_sc = nHab
|
||||
|
||||
! Memory allocation
|
||||
|
||||
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))
|
||||
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))
|
||||
|
||||
call unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nP_sc,nHaa,nHab,nHbb,nH_sc,1d0, &
|
||||
e,ERI_aaaa,ERI_aabb,ERI_bbbb,Omega1sc,X1sc,Y1sc,Omega2sc,X2sc,Y2sc,Ec_ppURPA(ispin))
|
||||
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, &
|
||||
ERI_aabb,ERI_bbbb,Omega1sc,X1sc,Y1sc, &
|
||||
Omega2sc,X2sc,Y2sc,Ec_ppURPA(ispin))
|
||||
|
||||
call print_excitation('pp-RPA (N+2)',5,nP_sc,Omega1sc)
|
||||
call print_excitation('pp-RPA (N-2)',5,nH_sc,Omega2sc)
|
||||
call print_excitation('pp-RPA (N+2)',5,nP_sc,Omega1sc)
|
||||
call print_excitation('pp-RPA (N-2)',5,nH_sc,Omega2sc)
|
||||
|
||||
endif
|
||||
|
||||
@ -83,40 +86,45 @@ subroutine ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUH
|
||||
if(spin_flip) then
|
||||
|
||||
ispin = 2
|
||||
iblock = 2
|
||||
|
||||
!spin-flip quantities
|
||||
!Spin-flip quantities
|
||||
|
||||
nPaa = nV(1)*(nV(1)-1)/2
|
||||
nPbb = nV(2)*(nV(2)-1)/2
|
||||
nPaa = nV(1)*(nV(1)-1)/2
|
||||
nPbb = nV(2)*(nV(2)-1)/2
|
||||
|
||||
nP_sf = nPaa
|
||||
nP_sf = nPaa
|
||||
|
||||
nHaa = nO(1)*(nO(1)-1)/2
|
||||
nHbb = nO(2)*(nO(2)-1)/2
|
||||
nHaa = nO(1)*(nO(1)-1)/2
|
||||
nHbb = nO(2)*(nO(2)-1)/2
|
||||
|
||||
nH_sf = nHaa
|
||||
nH_sf = nHaa
|
||||
|
||||
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))
|
||||
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))
|
||||
|
||||
call unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,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, &
|
||||
nP_sf,nHaa,nHab,nHbb,nH_sf,1d0,e,ERI_aaaa, &
|
||||
ERI_aabb,ERI_bbbb,Omega1sf,X1sf,Y1sf, &
|
||||
Omega2sf,X2sf,Y2sf,Ec_ppURPA(ispin))
|
||||
|
||||
ispin = 3
|
||||
deallocate(Omega1sf,X1sf,Y1sf,Omega2sf,X2sf,Y2sf)
|
||||
|
||||
nP_sf = nPbb
|
||||
nH_sf = nHbb
|
||||
iblock = 3
|
||||
|
||||
!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))
|
||||
nP_sf = nPbb
|
||||
nH_sf = nHbb
|
||||
|
||||
call unrestricted_linear_response_pp(ispin,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nP_sf, &
|
||||
nHaa,nHab,nHbb,nH_sf,1d0,e,ERI_aaaa,ERI_aabb,ERI_bbbb,Omega1sf,X1sf,Y1sf,Omega2sf,X2sf,Y2sf,&
|
||||
Ec_ppURPA(ispin))
|
||||
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))
|
||||
|
||||
call print_excitation('pp-RPA (N+2)',6,nP_sf,Omega1sf)
|
||||
call print_excitation('pp-RPA (N-2)',6,nH_sf,Omega2sf)
|
||||
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,&
|
||||
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 print_excitation('pp-RPA (N+2)',6,nP_sf,Omega1sf)
|
||||
call print_excitation('pp-RPA (N-2)',6,nH_sf,Omega2sf)
|
||||
|
||||
endif
|
||||
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, &
|
||||
nNuc,ZNuc,rNuc,ENuc,nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eKS,c,Pw,Vxc)
|
||||
subroutine UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix,level_shift, &
|
||||
nNuc,ZNuc,rNuc,ENuc,nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eKS,c,Pw,Vxc)
|
||||
|
||||
! Perform unrestricted Kohn-Sham calculation for ensembles
|
||||
|
||||
@ -20,6 +20,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
|
||||
integer,intent(in) :: max_diis
|
||||
integer,intent(in) :: guess_type
|
||||
logical,intent(in) :: mix
|
||||
double precision,intent(in) :: level_shift
|
||||
double precision,intent(in) :: thresh
|
||||
integer,intent(in) :: nBas
|
||||
double precision,intent(in) :: AO(nBas,nGrid)
|
||||
@ -45,10 +46,11 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
|
||||
|
||||
integer :: xc_rung
|
||||
logical :: LDA_centered = .false.
|
||||
integer :: nSCF,nBasSq
|
||||
integer :: nSCF
|
||||
integer :: nBasSq
|
||||
integer :: n_diis
|
||||
integer :: nO(nspin)
|
||||
double precision :: conv
|
||||
integer :: nO(nspin,nEns)
|
||||
double precision :: Conv
|
||||
double precision :: rcond(nspin)
|
||||
double precision :: ET(nspin)
|
||||
double precision :: EV(nspin)
|
||||
@ -117,34 +119,22 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
|
||||
|
||||
! Guess coefficients and eigenvalues
|
||||
|
||||
nO(:) = 0
|
||||
do ispin=1,nspin
|
||||
nO(ispin) = int(sum(occnum(:,ispin,1)))
|
||||
nO(:,:) = 0
|
||||
do iEns=1,nEns
|
||||
do ispin=1,nspin
|
||||
nO(ispin,iEns) = int(sum(occnum(:,ispin,iEns)))
|
||||
end do
|
||||
end do
|
||||
|
||||
if(guess_type == 1) then
|
||||
do ispin=1,nspin
|
||||
call mo_guess(nBas,guess_type,S,Hc,X,c(:,:,ispin))
|
||||
end do
|
||||
|
||||
do ispin=1,nspin
|
||||
cp(:,:,ispin) = matmul(transpose(X(:,:)),matmul(Hc(:,:),X(:,:)))
|
||||
call diagonalize_matrix(nBas,cp(:,:,ispin),eKS(:,ispin))
|
||||
c(:,:,ispin) = matmul(X(:,:),cp(:,:,ispin))
|
||||
end do
|
||||
|
||||
! Mix guess to enforce symmetry breaking
|
||||
|
||||
if(mix) call mix_guess(nBas,nO,c)
|
||||
|
||||
else if(guess_type == 2) then
|
||||
|
||||
do ispin=1,nspin
|
||||
call random_number(F(:,:,ispin))
|
||||
end do
|
||||
|
||||
else
|
||||
|
||||
print*,'Wrong guess option'
|
||||
stop
|
||||
! Mix guess for UHF solution in singlet states
|
||||
|
||||
if(mix) then
|
||||
write(*,*) '!! guess mixing disabled in UKS !!'
|
||||
write(*,*)
|
||||
end if
|
||||
|
||||
! Initialization
|
||||
@ -175,7 +165,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
|
||||
'|','#','|','E(KS)','|','Ex(KS)','|','Ec(KS)','|','Conv','|','nEl','|'
|
||||
write(*,*)'------------------------------------------------------------------------------------------'
|
||||
|
||||
do while(conv > thresh .and. nSCF < maxSCF)
|
||||
do while(Conv > thresh .and. nSCF < maxSCF)
|
||||
|
||||
! Increment
|
||||
|
||||
@ -264,19 +254,34 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
|
||||
err(:,:,ispin) = matmul(F(:,:,ispin),matmul(Pw(:,:,ispin),S(:,:))) - matmul(matmul(S(:,:),Pw(:,:,ispin)),F(:,:,ispin))
|
||||
end do
|
||||
|
||||
if(nSCF > 1) conv = maxval(abs(err(:,:,:)))
|
||||
if(nSCF > 1) Conv = maxval(abs(err(:,:,:)))
|
||||
|
||||
! DIIS extrapolation
|
||||
|
||||
n_diis = min(n_diis+1,max_diis)
|
||||
if(minval(rcond(:)) > 1d-15) then
|
||||
do ispin=1,nspin
|
||||
do ispin=1,nspin
|
||||
|
||||
if(rcond(ispin) > 1d-15) then
|
||||
|
||||
call DIIS_extrapolation(rcond(ispin),nBasSq,nBasSq,n_diis, &
|
||||
err_diis(:,:,ispin),F_diis(:,:,ispin),err(:,:,ispin),F(:,:,ispin))
|
||||
else
|
||||
|
||||
n_diis = 0
|
||||
|
||||
end if
|
||||
|
||||
end do
|
||||
|
||||
! Level-shifting
|
||||
|
||||
if(level_shift > 0d0 .and. Conv > thresh) then
|
||||
|
||||
do ispin=1,nspin
|
||||
call level_shifting(level_shift,nBas,maxval(nO(ispin,:)),S,c,F(:,:,ispin))
|
||||
end do
|
||||
else
|
||||
n_diis = 0
|
||||
end if
|
||||
|
||||
end if
|
||||
|
||||
! Transform Fock matrix in orthogonal basis
|
||||
|
||||
@ -342,7 +347,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
|
||||
! Dump results
|
||||
|
||||
write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
|
||||
'|',nSCF,'|',Ew + ENuc,'|',sum(Ex(:)),'|',sum(Ec(:)),'|',conv,'|',sum(nEl(:)),'|'
|
||||
'|',nSCF,'|',Ew + ENuc,'|',sum(Ex(:)),'|',sum(Ec(:)),'|',Conv,'|',sum(nEl(:)),'|'
|
||||
|
||||
end do
|
||||
write(*,*)'------------------------------------------------------------------------------------------'
|
||||
@ -384,4 +389,4 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
|
||||
call individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
|
||||
AO,dAO,T,V,ERI,ENuc,eKS,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,occnum,Cx_choice,doNcentered,Ew)
|
||||
|
||||
end subroutine eDFT_UKS
|
||||
end subroutine UKS
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC,nO,nV,nR, &
|
||||
subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC,nO,nV,nR, &
|
||||
nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
|
||||
max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI,dipole_int,Ew,eKS,cKS,PKS,Vxc)
|
||||
|
||||
@ -15,6 +15,7 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n
|
||||
integer,intent(in) :: max_diis
|
||||
integer,intent(in) :: guess_type
|
||||
logical,intent(in) :: mix
|
||||
logical,intent(in) :: level_shift
|
||||
double precision,intent(in) :: thresh
|
||||
|
||||
integer,intent(in) :: nNuc
|
||||
@ -165,8 +166,9 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n
|
||||
end do
|
||||
|
||||
call cpu_time(start_KS)
|
||||
call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC(1:nCC,1:nEns-1),nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, &
|
||||
nNuc,ZNuc,rNuc,ENuc,nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eKS,cKS,PKS,Vxc)
|
||||
call UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC(1:nCC,1:nEns-1),nGrid,weight, &
|
||||
maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eKS,cKS,PKS,Vxc)
|
||||
call cpu_time(end_KS)
|
||||
|
||||
t_KS = end_KS - start_KS
|
||||
@ -182,8 +184,9 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n
|
||||
if(method == 'eDFT-UKS') then
|
||||
|
||||
call cpu_time(start_KS)
|
||||
call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC(1:nCC,1:nEns-1),nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, &
|
||||
nNuc,ZNuc,rNuc,ENuc,nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eKS,cKS,PKS,Vxc)
|
||||
call UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC(1:nCC,1:nEns-1),nGrid,weight, &
|
||||
maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eKS,cKS,PKS,Vxc)
|
||||
call cpu_time(end_KS)
|
||||
|
||||
t_KS = end_KS - start_KS
|
||||
|
||||
37
src/utils/level_shifting.f90
Normal file
37
src/utils/level_shifting.f90
Normal file
@ -0,0 +1,37 @@
|
||||
subroutine level_shifting(level_shift,nBas,nO,S,c,F)
|
||||
|
||||
! Perform level-shifting on the Fock matrix
|
||||
|
||||
implicit none
|
||||
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: level_shift
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nO
|
||||
double precision,intent(in) :: S(nBas,nBas)
|
||||
double precision,intent(in) :: c(nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision,allocatable :: F_MO(:,:)
|
||||
double precision,allocatable :: Sc(:,:)
|
||||
|
||||
integer :: a
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(inout):: F(nBas,nBas)
|
||||
|
||||
allocate(F_MO(nBas,nBas),Sc(nBas,nBas))
|
||||
|
||||
F_MO(:,:) = matmul(transpose(c),matmul(F,c))
|
||||
|
||||
do a=nO+1,nBas
|
||||
F_MO(a,a) = F_MO(a,a) + level_shift
|
||||
end do
|
||||
|
||||
Sc(:,:) = matmul(S,c)
|
||||
F(:,:) = matmul(Sc,matmul(F_MO,transpose(Sc)))
|
||||
|
||||
end subroutine level_shifting
|
||||
Loading…
Reference in New Issue
Block a user