From 24a6cfab9092468d493613d42bad7715be31dcc4 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Fri, 13 Mar 2020 09:18:18 +0100 Subject: [PATCH] moar clean up --- examples/molecule.BF | 2 +- examples/molecule.F2 | 2 +- examples/molecule.H2 | 2 +- examples/molecule.HCl | 2 +- examples/molecule.LiF | 2 +- examples/molecule.LiH | 2 +- examples/molecule.N2 | 2 +- input/basis | 108 +++++++++-------------------------- input/methods | 4 +- input/molecule | 6 +- input/molecule.xyz | 4 +- input/options | 2 +- input/weight | 108 +++++++++-------------------------- scan_H2.sh | 6 +- scan_LiH.sh | 4 +- src/QuAcK/Bethe_Salpeter.f90 | 6 +- src/QuAcK/RPA.f90 | 44 +++++++------- 17 files changed, 101 insertions(+), 205 deletions(-) diff --git a/examples/molecule.BF b/examples/molecule.BF index 0955a4d..e832fd5 100644 --- a/examples/molecule.BF +++ b/examples/molecule.BF @@ -2,4 +2,4 @@ 2 7 7 0 0 # Znuc x y z B 0. 0. 0. - F 0. 0. 2.39 + F 0. 0. 2.385 diff --git a/examples/molecule.F2 b/examples/molecule.F2 index 981a397..8f011d0 100644 --- a/examples/molecule.F2 +++ b/examples/molecule.F2 @@ -2,4 +2,4 @@ 2 9 9 0 0 # Znuc x y z F 0. 0. 0. - F 0. 0. 2.622798396593 + F 0. 0. 2.640 diff --git a/examples/molecule.H2 b/examples/molecule.H2 index 779d849..8b4dc85 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. 1.399 + H 0. 0. 2.3 diff --git a/examples/molecule.HCl b/examples/molecule.HCl index 1d42e01..c764a9a 100644 --- a/examples/molecule.HCl +++ b/examples/molecule.HCl @@ -2,4 +2,4 @@ 2 9 9 0 0 # Znuc x y z H 0. 0. 0. - Cl 0. 0. 2.37 + Cl 0. 0. 2.399 diff --git a/examples/molecule.LiF b/examples/molecule.LiF index 381ba52..648b5da 100644 --- a/examples/molecule.LiF +++ b/examples/molecule.LiF @@ -2,4 +2,4 @@ 2 6 6 0 0 # Znuc x y z Li 0. 0. 0. - F 0. 0. 2.965 + F 0. 0. 2.974 diff --git a/examples/molecule.LiH b/examples/molecule.LiH index 635c08d..83a41ac 100644 --- a/examples/molecule.LiH +++ b/examples/molecule.LiH @@ -2,4 +2,4 @@ 2 2 2 0 0 # Znuc x y z Li 0. 0. 0. - H 0. 0. 3.017 + H 0. 0. 3.018 diff --git a/examples/molecule.N2 b/examples/molecule.N2 index 35e31a1..a1fb338 100644 --- a/examples/molecule.N2 +++ b/examples/molecule.N2 @@ -2,4 +2,4 @@ 2 7 7 0 0 # Znuc x y z N 0. 0. 0. - N 0. 0. 2.0 + N 0. 0. 2.065 diff --git a/input/basis b/input/basis index 894420f..4b80620 100644 --- a/input/basis +++ b/input/basis @@ -1,98 +1,46 @@ -1 15 -S 9 - 1 33980.0000000 0.0000910 - 2 5089.0000000 0.0007040 - 3 1157.0000000 0.0036930 - 4 326.6000000 0.0153600 - 5 106.1000000 0.0529290 - 6 38.1100000 0.1470430 - 7 14.7500000 0.3056310 - 8 6.0350000 0.3993450 - 9 2.5300000 0.2170510 -S 9 - 1 33980.0000000 -0.0000190 - 2 5089.0000000 -0.0001510 - 3 1157.0000000 -0.0007850 - 4 326.6000000 -0.0033240 - 5 106.1000000 -0.0115120 - 6 38.1100000 -0.0341600 - 7 14.7500000 -0.0771730 - 8 6.0350000 -0.1414930 - 9 2.5300000 -0.1180190 +1 10 +S 3 + 1 82.6400000 0.0020060 + 2 12.4100000 0.0153430 + 3 2.8240000 0.0755790 S 1 - 1 0.7355000 1.0000000 + 1 0.7977000 1.0000000 S 1 - 1 0.2905000 1.0000000 + 1 0.2581000 1.0000000 S 1 - 1 0.1111000 1.0000000 -P 3 - 1 34.5100000 0.0053780 - 2 7.9150000 0.0361320 - 3 2.3680000 0.1424930 + 1 0.0898900 1.0000000 P 1 - 1 0.8132000 1.0000000 + 1 2.2920000 1.0000000 P 1 - 1 0.2890000 1.0000000 + 1 0.8380000 1.0000000 P 1 - 1 0.1007000 1.0000000 + 1 0.2920000 1.0000000 D 1 - 1 1.8480000 1.0000000 + 1 2.0620000 1.0000000 D 1 - 1 0.6490000 1.0000000 -D 1 - 1 0.2280000 1.0000000 + 1 0.6620000 1.0000000 F 1 - 1 1.4190000 1.0000000 -F 1 - 1 0.4850000 1.0000000 -G 1 - 1 1.0110000 1.0000000 -2 15 -S 9 - 1 61420.0000000 0.0000900 - 2 9199.0000000 0.0006980 - 3 2091.0000000 0.0036640 - 4 590.9000000 0.0152180 - 5 192.3000000 0.0524230 - 6 69.3200000 0.1459210 - 7 26.9700000 0.3052580 - 8 11.1000000 0.3985080 - 9 4.6820000 0.2169800 -S 9 - 1 61420.0000000 -0.0000200 - 2 9199.0000000 -0.0001590 - 3 2091.0000000 -0.0008290 - 4 590.9000000 -0.0035080 - 5 192.3000000 -0.0121560 - 6 69.3200000 -0.0362610 - 7 26.9700000 -0.0829920 - 8 11.1000000 -0.1520900 - 9 4.6820000 -0.1153310 + 1 1.3970000 1.0000000 +2 10 +S 3 + 1 82.6400000 0.0020060 + 2 12.4100000 0.0153430 + 3 2.8240000 0.0755790 S 1 - 1 1.4280000 1.0000000 + 1 0.7977000 1.0000000 S 1 - 1 0.5547000 1.0000000 + 1 0.2581000 1.0000000 S 1 - 1 0.2067000 1.0000000 -P 3 - 1 63.4200000 0.0060440 - 2 14.6600000 0.0417990 - 3 4.4590000 0.1611430 + 1 0.0898900 1.0000000 P 1 - 1 1.5310000 1.0000000 + 1 2.2920000 1.0000000 P 1 - 1 0.5302000 1.0000000 + 1 0.8380000 1.0000000 P 1 - 1 0.1750000 1.0000000 + 1 0.2920000 1.0000000 D 1 - 1 3.7750000 1.0000000 + 1 2.0620000 1.0000000 D 1 - 1 1.3000000 1.0000000 -D 1 - 1 0.4440000 1.0000000 + 1 0.6620000 1.0000000 F 1 - 1 2.6660000 1.0000000 -F 1 - 1 0.8590000 1.0000000 -G 1 - 1 1.8460000 1.0000000 + 1 1.3970000 1.0000000 diff --git a/input/methods b/input/methods index 2aa67c1..5b88684 100644 --- a/input/methods +++ b/input/methods @@ -1,11 +1,11 @@ # RHF UHF MOM T F F # MP2 MP3 MP2-F12 - F F F + T F F # CCD CCSD CCSD(T) ringCCD ladderCCD F F F F F # CIS RPA RPAx ppRPA ADC - F F F F F + T T T F F # GF2 GF3 F F # G0W0 evGW qsGW diff --git a/input/molecule b/input/molecule index 4254094..8b4dc85 100644 --- a/input/molecule +++ b/input/molecule @@ -1,5 +1,5 @@ # nAt nEla nElb nCore nRyd - 2 7 7 0 0 + 2 1 1 0 0 # Znuc x y z - C 0. 0. 0. - O 0. 0. 2.134 + H 0. 0. 0. + H 0. 0. 2.3 diff --git a/input/molecule.xyz b/input/molecule.xyz index fc30b09..dbee8c5 100644 --- a/input/molecule.xyz +++ b/input/molecule.xyz @@ -1,4 +1,4 @@ 2 - C 0.0000000000 0.0000000000 0.0000000000 - O 0.0000000000 0.0000000000 1.1292642494 + H 0.0000000000 0.0000000000 0.0000000000 + H 0.0000000000 0.0000000000 1.2171076727 diff --git a/input/options b/input/options index 836729f..da3f206 100644 --- a/input/options +++ b/input/options @@ -7,7 +7,7 @@ # CIS/TDHF/BSE: singlet triplet T T # GF: maxSCF thresh DIIS n_diis renormalization - 1 0.00001 T 5 3 + 256 0.00001 T 5 3 # GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta 256 0.00001 T 5 F F T F F F F 0.000 # ACFDT: AC Kx XBS diff --git a/input/weight b/input/weight index 894420f..4b80620 100644 --- a/input/weight +++ b/input/weight @@ -1,98 +1,46 @@ -1 15 -S 9 - 1 33980.0000000 0.0000910 - 2 5089.0000000 0.0007040 - 3 1157.0000000 0.0036930 - 4 326.6000000 0.0153600 - 5 106.1000000 0.0529290 - 6 38.1100000 0.1470430 - 7 14.7500000 0.3056310 - 8 6.0350000 0.3993450 - 9 2.5300000 0.2170510 -S 9 - 1 33980.0000000 -0.0000190 - 2 5089.0000000 -0.0001510 - 3 1157.0000000 -0.0007850 - 4 326.6000000 -0.0033240 - 5 106.1000000 -0.0115120 - 6 38.1100000 -0.0341600 - 7 14.7500000 -0.0771730 - 8 6.0350000 -0.1414930 - 9 2.5300000 -0.1180190 +1 10 +S 3 + 1 82.6400000 0.0020060 + 2 12.4100000 0.0153430 + 3 2.8240000 0.0755790 S 1 - 1 0.7355000 1.0000000 + 1 0.7977000 1.0000000 S 1 - 1 0.2905000 1.0000000 + 1 0.2581000 1.0000000 S 1 - 1 0.1111000 1.0000000 -P 3 - 1 34.5100000 0.0053780 - 2 7.9150000 0.0361320 - 3 2.3680000 0.1424930 + 1 0.0898900 1.0000000 P 1 - 1 0.8132000 1.0000000 + 1 2.2920000 1.0000000 P 1 - 1 0.2890000 1.0000000 + 1 0.8380000 1.0000000 P 1 - 1 0.1007000 1.0000000 + 1 0.2920000 1.0000000 D 1 - 1 1.8480000 1.0000000 + 1 2.0620000 1.0000000 D 1 - 1 0.6490000 1.0000000 -D 1 - 1 0.2280000 1.0000000 + 1 0.6620000 1.0000000 F 1 - 1 1.4190000 1.0000000 -F 1 - 1 0.4850000 1.0000000 -G 1 - 1 1.0110000 1.0000000 -2 15 -S 9 - 1 61420.0000000 0.0000900 - 2 9199.0000000 0.0006980 - 3 2091.0000000 0.0036640 - 4 590.9000000 0.0152180 - 5 192.3000000 0.0524230 - 6 69.3200000 0.1459210 - 7 26.9700000 0.3052580 - 8 11.1000000 0.3985080 - 9 4.6820000 0.2169800 -S 9 - 1 61420.0000000 -0.0000200 - 2 9199.0000000 -0.0001590 - 3 2091.0000000 -0.0008290 - 4 590.9000000 -0.0035080 - 5 192.3000000 -0.0121560 - 6 69.3200000 -0.0362610 - 7 26.9700000 -0.0829920 - 8 11.1000000 -0.1520900 - 9 4.6820000 -0.1153310 + 1 1.3970000 1.0000000 +2 10 +S 3 + 1 82.6400000 0.0020060 + 2 12.4100000 0.0153430 + 3 2.8240000 0.0755790 S 1 - 1 1.4280000 1.0000000 + 1 0.7977000 1.0000000 S 1 - 1 0.5547000 1.0000000 + 1 0.2581000 1.0000000 S 1 - 1 0.2067000 1.0000000 -P 3 - 1 63.4200000 0.0060440 - 2 14.6600000 0.0417990 - 3 4.4590000 0.1611430 + 1 0.0898900 1.0000000 P 1 - 1 1.5310000 1.0000000 + 1 2.2920000 1.0000000 P 1 - 1 0.5302000 1.0000000 + 1 0.8380000 1.0000000 P 1 - 1 0.1750000 1.0000000 + 1 0.2920000 1.0000000 D 1 - 1 3.7750000 1.0000000 + 1 2.0620000 1.0000000 D 1 - 1 1.3000000 1.0000000 -D 1 - 1 0.4440000 1.0000000 + 1 0.6620000 1.0000000 F 1 - 1 2.6660000 1.0000000 -F 1 - 1 0.8590000 1.0000000 -G 1 - 1 1.8460000 1.0000000 + 1 1.3970000 1.0000000 diff --git a/scan_H2.sh b/scan_H2.sh index e6c8163..2b7a66a 100755 --- a/scan_H2.sh +++ b/scan_H2.sh @@ -2,9 +2,9 @@ MOL="H2" BASIS="cc-pvqz" -R_START=1.397 -R_END=1.400 -DR=0.001 +R_START=1.0 +R_END=2.4 +DR=0.1 for R in $(seq $R_START $DR $R_END) do diff --git a/scan_LiH.sh b/scan_LiH.sh index 5061aae..86564fa 100755 --- a/scan_LiH.sh +++ b/scan_LiH.sh @@ -2,8 +2,8 @@ MOL="LiH" BASIS="cc-pvqz" -R_START=3.013 -R_END=3.013 +R_START=3.016 +R_END=3.018 DR=0.001 for R in $(seq $R_START $DR $R_END) diff --git a/src/QuAcK/Bethe_Salpeter.f90 b/src/QuAcK/Bethe_Salpeter.f90 index 8690eda..60a133f 100644 --- a/src/QuAcK/Bethe_Salpeter.f90 +++ b/src/QuAcK/Bethe_Salpeter.f90 @@ -39,9 +39,9 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, & ispin = 1 EcBSE(ispin) = 0d0 -! call linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, & -! rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) -! call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin)) + call linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, & + rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) + call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin)) call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, & rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) diff --git a/src/QuAcK/RPA.f90 b/src/QuAcK/RPA.f90 index 4d22b5b..03547a2 100644 --- a/src/QuAcK/RPA.f90 +++ b/src/QuAcK/RPA.f90 @@ -96,33 +96,33 @@ subroutine RPA(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,eta, & ! Compute the correlation energy via the adiabatic connection ! Switch off ACFDT for RPA as the trace formula is equivalent -! if(doACFDT) then + if(doACFDT) then -! write(*,*) '------------------------------------------------------' -! write(*,*) 'Adiabatic connection version of RPA correlation energy' -! write(*,*) '------------------------------------------------------' -! write(*,*) + write(*,*) '------------------------------------------------------' + write(*,*) 'Adiabatic connection version of RPA correlation energy' + write(*,*) '------------------------------------------------------' + write(*,*) -! call ACFDT(exchange_kernel,.false.,.true.,.false.,.false.,singlet_manifold,triplet_manifold,eta, & -! nBas,nC,nO,nV,nR,nS,ERI,e,e,Omega,XpY,XmY,rho,EcAC) + call ACFDT(exchange_kernel,.false.,.true.,.false.,.false.,singlet_manifold,triplet_manifold,eta, & + nBas,nC,nO,nV,nR,nS,ERI,e,e,Omega,XpY,XmY,rho,EcAC) -! if(exchange_kernel) then -! -! EcAC(1) = 0.5d0*EcAC(1) -! EcAC(2) = 1.5d0*EcAC(1) -! -! end if + if(exchange_kernel) then + + EcAC(1) = 0.5d0*EcAC(1) + EcAC(2) = 1.5d0*EcAC(1) + + end if -! write(*,*) -! write(*,*)'-------------------------------------------------------------------------------' -! write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy (singlet) =',EcAC(1) -! write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy (triplet) =',EcAC(2) -! write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy =',EcAC(1) + EcAC(2) -! write(*,'(2X,A50,F20.10)') 'AC@RPA total energy =',ENuc + ERHF + EcAC(1) + EcAC(2) -! write(*,*)'-------------------------------------------------------------------------------' -! write(*,*) + write(*,*) + write(*,*)'-------------------------------------------------------------------------------' + write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy (singlet) =',EcAC(1) + write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy (triplet) =',EcAC(2) + write(*,'(2X,A50,F20.10)') 'AC@RPA correlation energy =',EcAC(1) + EcAC(2) + write(*,'(2X,A50,F20.10)') 'AC@RPA total energy =',ENuc + ERHF + EcAC(1) + EcAC(2) + write(*,*)'-------------------------------------------------------------------------------' + write(*,*) -! end if + end if end subroutine RPA