From 0c6153de3fb54f8571e92e4e2428f79245a69129 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Wed, 20 May 2020 16:46:07 +0200 Subject: [PATCH] beyond TDA for dynamic BSE --- GoQCaml | 2 +- examples/molecule.H2 | 2 +- input/basis | 125 ++++++++++-------- input/methods | 2 +- input/options | 2 +- input/weight | 125 ++++++++++-------- ...0 => Bethe_Salpeter_ZA_matrix_dynamic.f90} | 10 +- .../Bethe_Salpeter_ZB_matrix_dynamic.f90 | 66 +++++++++ .../Bethe_Salpeter_dynamic_perturbation.f90 | 30 ++++- 9 files changed, 244 insertions(+), 120 deletions(-) rename src/QuAcK/{Bethe_Salpeter_Z_matrix_dynamic.f90 => Bethe_Salpeter_ZA_matrix_dynamic.f90} (82%) create mode 100644 src/QuAcK/Bethe_Salpeter_ZB_matrix_dynamic.f90 diff --git a/GoQCaml b/GoQCaml index 5ab2190..0c2df0a 100755 --- a/GoQCaml +++ b/GoQCaml @@ -1,5 +1,5 @@ #! /bin/bash cd int -../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz +../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz || ../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz -c 1 ###../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz -m 0.5 diff --git a/examples/molecule.H2 b/examples/molecule.H2 index 81c624a..aed0926 100644 --- a/examples/molecule.H2 +++ b/examples/molecule.H2 @@ -2,4 +2,4 @@ 2 1 1 0 0 # Znuc x y z H 0. 0. 0. - H 0. 0. 1.4 + H 0. 0. 3.7 diff --git a/input/basis b/input/basis index bbe0bfe..d31581b 100644 --- a/input/basis +++ b/input/basis @@ -1,71 +1,92 @@ -1 9 +1 14 S 8 - 1 9046.0000000 0.0007000 - 2 1357.0000000 0.0053890 - 3 309.3000000 0.0274060 - 4 87.7300000 0.1032070 - 5 28.5600000 0.2787230 - 6 10.2100000 0.4485400 - 7 3.8380000 0.2782380 - 8 0.7466000 0.0154400 + 1 11420.0000000 0.0005230 + 2 1712.0000000 0.0040450 + 3 389.3000000 0.0207750 + 4 110.0000000 0.0807270 + 5 35.5700000 0.2330740 + 6 12.5400000 0.4335010 + 7 4.6440000 0.3474720 + 8 0.5118000 -0.0085080 S 8 - 1 9046.0000000 -0.0001530 - 2 1357.0000000 -0.0012080 - 3 309.3000000 -0.0059920 - 4 87.7300000 -0.0245440 - 5 28.5600000 -0.0674590 - 6 10.2100000 -0.1580780 - 7 3.8380000 -0.1218310 - 8 0.7466000 0.5490030 + 1 11420.0000000 -0.0001150 + 2 1712.0000000 -0.0008950 + 3 389.3000000 -0.0046240 + 4 110.0000000 -0.0185280 + 5 35.5700000 -0.0573390 + 6 12.5400000 -0.1320760 + 7 4.6440000 -0.1725100 + 8 0.5118000 0.5999440 S 1 - 1 0.2248000 1.0000000 + 1 1.2930000 1.0000000 S 1 - 1 0.0612400 1.0000000 + 1 0.1787000 1.0000000 +S 1 + 1 0.0576000 1.0000000 P 3 - 1 13.5500000 0.0399190 - 2 2.9170000 0.2171690 - 3 0.7973000 0.5103190 + 1 26.6300000 0.0146700 + 2 5.9480000 0.0917640 + 3 1.7420000 0.2986830 P 1 - 1 0.2185000 1.0000000 + 1 0.5550000 1.0000000 P 1 - 1 0.0561100 1.0000000 + 1 0.1725000 1.0000000 +P 1 + 1 0.0491000 1.0000000 D 1 - 1 0.8170000 1.0000000 + 1 1.6540000 1.0000000 D 1 - 1 0.2300000 1.0000000 -2 9 + 1 0.4690000 1.0000000 +D 1 + 1 0.1510000 1.0000000 +F 1 + 1 1.0930000 1.0000000 +F 1 + 1 0.3640000 1.0000000 +2 14 S 8 - 1 9046.0000000 0.0007000 - 2 1357.0000000 0.0053890 - 3 309.3000000 0.0274060 - 4 87.7300000 0.1032070 - 5 28.5600000 0.2787230 - 6 10.2100000 0.4485400 - 7 3.8380000 0.2782380 - 8 0.7466000 0.0154400 + 1 11420.0000000 0.0005230 + 2 1712.0000000 0.0040450 + 3 389.3000000 0.0207750 + 4 110.0000000 0.0807270 + 5 35.5700000 0.2330740 + 6 12.5400000 0.4335010 + 7 4.6440000 0.3474720 + 8 0.5118000 -0.0085080 S 8 - 1 9046.0000000 -0.0001530 - 2 1357.0000000 -0.0012080 - 3 309.3000000 -0.0059920 - 4 87.7300000 -0.0245440 - 5 28.5600000 -0.0674590 - 6 10.2100000 -0.1580780 - 7 3.8380000 -0.1218310 - 8 0.7466000 0.5490030 + 1 11420.0000000 -0.0001150 + 2 1712.0000000 -0.0008950 + 3 389.3000000 -0.0046240 + 4 110.0000000 -0.0185280 + 5 35.5700000 -0.0573390 + 6 12.5400000 -0.1320760 + 7 4.6440000 -0.1725100 + 8 0.5118000 0.5999440 S 1 - 1 0.2248000 1.0000000 + 1 1.2930000 1.0000000 S 1 - 1 0.0612400 1.0000000 + 1 0.1787000 1.0000000 +S 1 + 1 0.0576000 1.0000000 P 3 - 1 13.5500000 0.0399190 - 2 2.9170000 0.2171690 - 3 0.7973000 0.5103190 + 1 26.6300000 0.0146700 + 2 5.9480000 0.0917640 + 3 1.7420000 0.2986830 P 1 - 1 0.2185000 1.0000000 + 1 0.5550000 1.0000000 P 1 - 1 0.0561100 1.0000000 + 1 0.1725000 1.0000000 +P 1 + 1 0.0491000 1.0000000 D 1 - 1 0.8170000 1.0000000 + 1 1.6540000 1.0000000 D 1 - 1 0.2300000 1.0000000 + 1 0.4690000 1.0000000 +D 1 + 1 0.1510000 1.0000000 +F 1 + 1 1.0930000 1.0000000 +F 1 + 1 0.3640000 1.0000000 + diff --git a/input/methods b/input/methods index 63c03d4..ed4fbc4 100644 --- a/input/methods +++ b/input/methods @@ -13,7 +13,7 @@ # G0F2 evGF2 G0F3 evGF3 F F F F # G0W0 evGW qsGW - T F F + T T F # G0T0 evGT qsGT F F F # MCMP2 diff --git a/input/options b/input/options index 417c173..a64c19d 100644 --- a/input/options +++ b/input/options @@ -9,7 +9,7 @@ # GF: maxSCF thresh DIIS n_diis lin renorm 256 0.00001 T 5 T 3 # GW/GT: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta - 256 0.00001 T 5 F F T F F F T 0.0 + 256 0.00001 T 5 F F T F F F T 0.00367493 # ACFDT: AC Kx XBS F F T # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift diff --git a/input/weight b/input/weight index bbe0bfe..d31581b 100644 --- a/input/weight +++ b/input/weight @@ -1,71 +1,92 @@ -1 9 +1 14 S 8 - 1 9046.0000000 0.0007000 - 2 1357.0000000 0.0053890 - 3 309.3000000 0.0274060 - 4 87.7300000 0.1032070 - 5 28.5600000 0.2787230 - 6 10.2100000 0.4485400 - 7 3.8380000 0.2782380 - 8 0.7466000 0.0154400 + 1 11420.0000000 0.0005230 + 2 1712.0000000 0.0040450 + 3 389.3000000 0.0207750 + 4 110.0000000 0.0807270 + 5 35.5700000 0.2330740 + 6 12.5400000 0.4335010 + 7 4.6440000 0.3474720 + 8 0.5118000 -0.0085080 S 8 - 1 9046.0000000 -0.0001530 - 2 1357.0000000 -0.0012080 - 3 309.3000000 -0.0059920 - 4 87.7300000 -0.0245440 - 5 28.5600000 -0.0674590 - 6 10.2100000 -0.1580780 - 7 3.8380000 -0.1218310 - 8 0.7466000 0.5490030 + 1 11420.0000000 -0.0001150 + 2 1712.0000000 -0.0008950 + 3 389.3000000 -0.0046240 + 4 110.0000000 -0.0185280 + 5 35.5700000 -0.0573390 + 6 12.5400000 -0.1320760 + 7 4.6440000 -0.1725100 + 8 0.5118000 0.5999440 S 1 - 1 0.2248000 1.0000000 + 1 1.2930000 1.0000000 S 1 - 1 0.0612400 1.0000000 + 1 0.1787000 1.0000000 +S 1 + 1 0.0576000 1.0000000 P 3 - 1 13.5500000 0.0399190 - 2 2.9170000 0.2171690 - 3 0.7973000 0.5103190 + 1 26.6300000 0.0146700 + 2 5.9480000 0.0917640 + 3 1.7420000 0.2986830 P 1 - 1 0.2185000 1.0000000 + 1 0.5550000 1.0000000 P 1 - 1 0.0561100 1.0000000 + 1 0.1725000 1.0000000 +P 1 + 1 0.0491000 1.0000000 D 1 - 1 0.8170000 1.0000000 + 1 1.6540000 1.0000000 D 1 - 1 0.2300000 1.0000000 -2 9 + 1 0.4690000 1.0000000 +D 1 + 1 0.1510000 1.0000000 +F 1 + 1 1.0930000 1.0000000 +F 1 + 1 0.3640000 1.0000000 +2 14 S 8 - 1 9046.0000000 0.0007000 - 2 1357.0000000 0.0053890 - 3 309.3000000 0.0274060 - 4 87.7300000 0.1032070 - 5 28.5600000 0.2787230 - 6 10.2100000 0.4485400 - 7 3.8380000 0.2782380 - 8 0.7466000 0.0154400 + 1 11420.0000000 0.0005230 + 2 1712.0000000 0.0040450 + 3 389.3000000 0.0207750 + 4 110.0000000 0.0807270 + 5 35.5700000 0.2330740 + 6 12.5400000 0.4335010 + 7 4.6440000 0.3474720 + 8 0.5118000 -0.0085080 S 8 - 1 9046.0000000 -0.0001530 - 2 1357.0000000 -0.0012080 - 3 309.3000000 -0.0059920 - 4 87.7300000 -0.0245440 - 5 28.5600000 -0.0674590 - 6 10.2100000 -0.1580780 - 7 3.8380000 -0.1218310 - 8 0.7466000 0.5490030 + 1 11420.0000000 -0.0001150 + 2 1712.0000000 -0.0008950 + 3 389.3000000 -0.0046240 + 4 110.0000000 -0.0185280 + 5 35.5700000 -0.0573390 + 6 12.5400000 -0.1320760 + 7 4.6440000 -0.1725100 + 8 0.5118000 0.5999440 S 1 - 1 0.2248000 1.0000000 + 1 1.2930000 1.0000000 S 1 - 1 0.0612400 1.0000000 + 1 0.1787000 1.0000000 +S 1 + 1 0.0576000 1.0000000 P 3 - 1 13.5500000 0.0399190 - 2 2.9170000 0.2171690 - 3 0.7973000 0.5103190 + 1 26.6300000 0.0146700 + 2 5.9480000 0.0917640 + 3 1.7420000 0.2986830 P 1 - 1 0.2185000 1.0000000 + 1 0.5550000 1.0000000 P 1 - 1 0.0561100 1.0000000 + 1 0.1725000 1.0000000 +P 1 + 1 0.0491000 1.0000000 D 1 - 1 0.8170000 1.0000000 + 1 1.6540000 1.0000000 D 1 - 1 0.2300000 1.0000000 + 1 0.4690000 1.0000000 +D 1 + 1 0.1510000 1.0000000 +F 1 + 1 1.0930000 1.0000000 +F 1 + 1 0.3640000 1.0000000 + diff --git a/src/QuAcK/Bethe_Salpeter_Z_matrix_dynamic.f90 b/src/QuAcK/Bethe_Salpeter_ZA_matrix_dynamic.f90 similarity index 82% rename from src/QuAcK/Bethe_Salpeter_Z_matrix_dynamic.f90 rename to src/QuAcK/Bethe_Salpeter_ZA_matrix_dynamic.f90 index b770ceb..43dbf71 100644 --- a/src/QuAcK/Bethe_Salpeter_Z_matrix_dynamic.f90 +++ b/src/QuAcK/Bethe_Salpeter_ZA_matrix_dynamic.f90 @@ -1,4 +1,4 @@ -subroutine Bethe_Salpeter_Z_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,OmBSE,rho,Z_dyn) +subroutine Bethe_Salpeter_ZA_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,OmBSE,rho,ZA_dyn) ! Compute the dynamic part of the Bethe-Salpeter equation matrices @@ -24,11 +24,11 @@ subroutine Bethe_Salpeter_Z_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,Om ! Output variables - double precision,intent(out) :: Z_dyn(nS,nS) + double precision,intent(out) :: ZA_dyn(nS,nS) ! Initialization - Z_dyn(:,:) = 0d0 + ZA_dyn(:,:) = 0d0 ! Number of poles taken into account @@ -56,11 +56,11 @@ subroutine Bethe_Salpeter_Z_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,Om enddo - Z_dyn(ia,jb) = Z_dyn(ia,jb) + 2d0*lambda*chi + ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + 2d0*lambda*chi enddo enddo enddo enddo -end subroutine Bethe_Salpeter_Z_matrix_dynamic +end subroutine Bethe_Salpeter_ZA_matrix_dynamic diff --git a/src/QuAcK/Bethe_Salpeter_ZB_matrix_dynamic.f90 b/src/QuAcK/Bethe_Salpeter_ZB_matrix_dynamic.f90 new file mode 100644 index 0000000..ea55726 --- /dev/null +++ b/src/QuAcK/Bethe_Salpeter_ZB_matrix_dynamic.f90 @@ -0,0 +1,66 @@ +subroutine Bethe_Salpeter_ZB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,OmBSE,rho,ZB_dyn) + +! Compute the dynamic part of the Bethe-Salpeter equation matrices + + implicit none + include 'parameters.h' + +! Input variables + + integer,intent(in) :: nBas,nC,nO,nV,nR,nS + double precision,intent(in) :: eta + double precision,intent(in) :: lambda + double precision,intent(in) :: eGW(nBas) + double precision,intent(in) :: OmRPA(nS) + double precision,intent(in) :: OmBSE + double precision,intent(in) :: rho(nBas,nBas,nS) + +! Local variables + + integer :: maxS + double precision :: chi + double precision :: eps + integer :: i,j,a,b,ia,jb,kc + +! Output variables + + double precision,intent(out) :: ZB_dyn(nS,nS) + +! Initialization + + ZB_dyn(:,:) = 0d0 + +! Number of poles taken into account + + maxS = nS + +! Build dynamic A matrix + + 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 + + chi = 0d0 + do kc=1,maxS + + eps = (OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)))**2 + eta**2 + chi = chi + rho(i,b,kc)*rho(a,j,kc)*((OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)))/eps)**2 + + eps = (OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)))**2 + eta**2 + chi = chi + rho(i,b,kc)*rho(a,j,kc)*((OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)))/eps)**2 + + enddo + + ZB_dyn(ia,jb) = ZB_dyn(ia,jb) + 2d0*lambda*chi + + enddo + enddo + enddo + enddo + +end subroutine Bethe_Salpeter_ZB_matrix_dynamic diff --git a/src/QuAcK/Bethe_Salpeter_dynamic_perturbation.f90 b/src/QuAcK/Bethe_Salpeter_dynamic_perturbation.f90 index 12ba214..637d177 100644 --- a/src/QuAcK/Bethe_Salpeter_dynamic_perturbation.f90 +++ b/src/QuAcK/Bethe_Salpeter_dynamic_perturbation.f90 @@ -25,6 +25,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,O ! Local variables + logical :: TDA_dyn = .false. integer :: ia integer,parameter :: maxS = 10 double precision :: gapGW @@ -35,11 +36,13 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,O double precision,allocatable :: Y(:) double precision,allocatable :: A_dyn(:,:) double precision,allocatable :: B_dyn(:,:) - double precision,allocatable :: Z_dyn(:,:) + double precision,allocatable :: ZA_dyn(:,:) + double precision,allocatable :: ZB_dyn(:,:) ! Memory allocation - allocate(OmDyn(nS),ZDyn(nS),X(nS),Y(nS),A_dyn(nS,nS),B_dyn(nS,nS),Z_dyn(nS,nS)) + allocate(OmDyn(nS),ZDyn(nS),X(nS),Y(nS),A_dyn(nS,nS),ZA_dyn(nS,nS)) + if(TDA_dyn) allocate(B_dyn(nS,nS),ZB_dyn(nS,nS)) gapGW = eGW(nO+1) - eGW(nO) @@ -54,24 +57,36 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,O X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:)) Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:)) + ! Resonant part of the BSE correction + call Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmBSE(ia),rho(:,:,:),A_dyn(:,:)) - ! Renormalization factor + ! Renormalization factor of the resonant part - call Bethe_Salpeter_Z_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmBSE(ia),rho(:,:,:),Z_dyn(:,:)) - ZDyn(ia) = dot_product(X(:),matmul(Z_dyn(:,:),X(:))) - ZDyn(ia) = 1d0/(1d0 - ZDyn(ia)) + call Bethe_Salpeter_ZA_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmBSE(ia),rho(:,:,:),ZA_dyn(:,:)) ! First-order correction - if(.true.) then + if(TDA_dyn) then + ZDyn(ia) = dot_product(X(:),matmul(ZA_dyn(:,:),X(:))) OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:))) else + ! Anti-resonant part of the BSE correction + call Bethe_Salpeter_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmBSE(ia),rho(:,:,:),B_dyn(:,:)) + ! Renormalization factor of the anti-resonant part + + call Bethe_Salpeter_ZB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmBSE(ia),rho(:,:,:),ZB_dyn(:,:)) + + ZDyn(ia) = dot_product(X(:),matmul(ZA_dyn(:,:),X(:))) & + - dot_product(Y(:),matmul(ZA_dyn(:,:),Y(:))) & + + dot_product(X(:),matmul(ZB_dyn(:,:),Y(:))) & + - dot_product(Y(:),matmul(ZB_dyn(:,:),X(:))) + OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:))) & - dot_product(Y(:),matmul(A_dyn(:,:),Y(:))) & + dot_product(X(:),matmul(B_dyn(:,:),Y(:))) & @@ -79,6 +94,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,O end if + ZDyn(ia) = 1d0/(1d0 - ZDyn(ia)) OmDyn(ia) = ZDyn(ia)*OmDyn(ia) write(*,'(2X,I5,5X,F15.6,5X,F15.6,5X,F15.6,5X,F15.6)') &