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debug TDAppBSEDynamicGW

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This commit is contained in:
Antoine Marie 2024-07-03 16:43:41 +02:00
parent 5c5c1aa6d6
commit 6a7e7fb602
8 changed files with 28 additions and 74 deletions
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22
input/methods.default
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@ -1,22 +0,0 @@
# RHF UHF GHF ROHF
F F F F
# MP2 MP3
F F
# CCD pCCD DCD CCSD CCSD(T)
F F F F F
# drCCD rCCD crCCD lCCD
F F F F
# CIS CIS(D) CID CISD FCI
F F F F F
# phRPA phRPAx crRPA ppRPA
F F F F
# G0F2 evGF2 qsGF2 ufGF2 G0F3 evGF3
F F F F F F
# G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW
F F F F F F
# G0T0pp evGTpp qsGTpp ufG0T0pp
F F F F
# G0T0eh evGTeh qsGTeh
F F F
# Rtest Utest Gtest
F F F

18
input/options.default
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@ -1,18 +0,0 @@
# HF: maxSCF thresh DIIS guess mix shift stab search
256 0.00001 5 1 0.0 0.0 F F
# MP: reg
F
# CC: maxSCF thresh DIIS
64 0.00001 5
# spin: TDA singlet triplet
F T T
# GF: maxSCF thresh DIIS lin eta renorm reg
256 0.00001 5 F 0.0 0 F
# GW: maxSCF thresh DIIS lin eta TDA_W reg
256 0.00001 5 F 0.0 F F
# GT: maxSCF thresh DIIS lin eta TDA_T reg
256 0.00001 5 F 0.0 F F
# ACFDT: AC Kx XBS
F F T
# BSE: phBSE phBSE2 ppBSE dBSE dTDA
F F F F T

4
src/GW/GW_ppBSE.f90
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@ -131,9 +131,9 @@ subroutine GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,
if(dBSE) &
call GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, &
Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
write(*,*) "Deallocate not done"
deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
write(*,*) "Deallocate done"
end if
!-------------------

7
src/GW/GW_ppBSE_dynamic_kernel_B.f90
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@ -75,9 +75,8 @@ subroutine GW_ppBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambd
KB_dyn(ab,ij) = KB_dyn(ab,ij) + num*dem/(dem**2 + eta**2)
KB_dyn(ab,ij) = 2d0*KB_dyn(ab,ij)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(i,j)))
end do
KB_dyn(ab,ij) = 2d0*KB_dyn(ab,ij)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(i,j)))
end do
end do
@ -121,10 +120,8 @@ subroutine GW_ppBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambd
KB_dyn(ab,ij) = KB_dyn(ab,ij) - num*dem/(dem**2 + eta**2)
KB_dyn(ab,ij) = 2d0*KB_dyn(ab,ij)
end do
KB_dyn(ab,ij) = 2d0*KB_dyn(ab,ij)
end do
end do

16
src/GW/GW_ppBSE_dynamic_kernel_C.f90
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@ -55,7 +55,6 @@ subroutine GW_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,eG
cd = cd + 1
do m=1,nS
dem = OmBSE - eGW(c) - Om(m) - eGW(b)
num = rho(a,c,m)*rho(b,d,m)
@ -80,11 +79,9 @@ subroutine GW_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,eG
KC_dyn(ab,cd) = KC_dyn(ab,cd) + num*dem/(dem**2 + eta**2)
ZC_dyn(ab,cd) = ZC_dyn(ab,cd) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
KC_dyn(ab,cd) = 2d0*KC_dyn(ab,cd)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
ZC_dyn(ab,cd) = 2d0*ZC_dyn(ab,cd)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
end do
end do
KC_dyn(ab,cd) = 2d0*KC_dyn(ab,cd)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
ZC_dyn(ab,cd) = 2d0*ZC_dyn(ab,cd)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
end do
end do
@ -131,11 +128,10 @@ subroutine GW_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,eG
KC_dyn(ab,cd) = KC_dyn(ab,cd) - num*dem/(dem**2 + eta**2)
ZC_dyn(ab,cd) = ZC_dyn(ab,cd) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
KC_dyn(ab,cd) = 2d0*KC_dyn(ab,cd)
ZC_dyn(ab,cd) = 2d0*ZC_dyn(ab,cd)
end do
KC_dyn(ab,cd) = 2d0*KC_dyn(ab,cd)
ZC_dyn(ab,cd) = 2d0*ZC_dyn(ab,cd)
end do
end do

14
src/GW/GW_ppBSE_dynamic_kernel_D.f90
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@ -80,11 +80,9 @@ subroutine GW_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,lambda,eG
KD_dyn(ij,kl) = KD_dyn(ij,kl) + num*dem/(dem**2 + eta**2)
ZD_dyn(ij,kl) = ZD_dyn(ij,kl) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
KD_dyn(ij,kl) = 2d0*KD_dyn(ij,kl)/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
ZD_dyn(ij,kl) = 2d0*ZD_dyn(ij,kl)/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
end do
KD_dyn(ij,kl) = 2d0*KD_dyn(ij,kl)/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
ZD_dyn(ij,kl) = 2d0*ZD_dyn(ij,kl)/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
end do
end do
@ -131,11 +129,9 @@ subroutine GW_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,lambda,eG
KD_dyn(ij,kl) = KD_dyn(ij,kl) - num*dem/(dem**2 + eta**2)
ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
KD_dyn(ij,kl) = 2d0*KD_dyn(ij,kl)
ZD_dyn(ij,kl) = 2d0*ZD_dyn(ij,kl)
end do
end do
KD_dyn(ij,kl) = 2d0*KD_dyn(ij,kl)
ZD_dyn(ij,kl) = 2d0*ZD_dyn(ij,kl)
end do
end do

17
src/GW/GW_ppBSE_dynamic_perturbation.f90
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@ -56,10 +56,15 @@ subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,
! Memory allocation
allocate(Om1Dyn(maxVV),Om2Dyn(maxOO),Z1Dyn(maxVV),Z2Dyn(maxOO), &
allocate(Om1Dyn(nOO),Om2Dyn(nOO),Z1Dyn(nOO),Z2Dyn(nOO), &
KB_dyn(nVV,nOO),KC_dyn(nVV,nVV),KD_dyn(nOO,nOO), &
ZC_dyn(nVV,nVV),ZD_dyn(nOO,nOO))
Om1Dyn(:) = 0d0
Om2Dyn(:) = 0d0
Z1Dyn(:) = 0d0
Z2Dyn(:) = 0d0
if(dTDA) then
write(*,*)
write(*,*) '*** dynamical TDA activated ***'
@ -77,8 +82,8 @@ subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,
! if(.not.dTDA) call GW_ppBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGW,OmRPA,rho_RPA,OmBSE(ab),KB_dyn)
call GW_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,eGW,OmRPA,rho_RPA,Om1(ab),KC_dyn,ZC_dyn)
Z1Dyn(ab) = dot_product(X1(:,ab),matmul(ZC_dyn,X1(:,ab)))
Om1Dyn(ab) = dot_product(X1(:,ab),matmul(KC_dyn - KC_sta,X1(:,ab)))
Z1Dyn(ab) = dot_product(X1(ab,:),matmul(ZC_dyn,X1(ab,:)))
Om1Dyn(ab) = dot_product(X1(ab,:),matmul(KC_dyn - KC_sta,X1(ab,:)))
Z1Dyn(ab) = 1d0/(1d0 - Z1Dyn(ab))
Om1Dyn(ab) = Z1Dyn(ab)*Om1Dyn(ab)
@ -101,8 +106,8 @@ subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,
! if(.not.dTDA) call GW_ppBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGW,OmRPA,rho_RPA,OmBSE(ab),KB_dyn)
call GW_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,eGW,OmRPA,rho_RPA,Om2(ij),KD_dyn,ZD_dyn)
Z2Dyn(ij) = dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij)))
Om2Dyn(ij) = dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,Y2(:,ij)))
Z2Dyn(ij) = dot_product(Y2(ij,:),matmul(ZD_dyn,Y2(ij,:)))
Om2Dyn(ij) = dot_product(Y2(ij,:),matmul(KD_dyn - KD_sta,Y2(ij,:)))
Z2Dyn(ij) = 1d0/(1d0 - Z2Dyn(ij))
Om2Dyn(ij) = Z2Dyn(ij)*Om2Dyn(ij)
@ -112,6 +117,6 @@ subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,
end do
write(*,*) '---------------------------------------------------------------------------------------------------'
write(*,*)
write(*,*)
end subroutine

4
src/make_ninja.py
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@ -78,8 +78,8 @@ FIX_ORDER_OF_LIBS=-Wl,--start-group
if sys.platform in ["linux", "linux2"]:
# compiler = compile_gfortran_linux
compiler = compile_ifort_linux
compiler = compile_gfortran_linux
# compiler = compile_ifort_linux
elif sys.platform == "darwin":
compiler = compile_gfortran_mac
else: