From 042d6ac8ffbec46cc83b2e9f4ab6a1b83f3bd442 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Fri, 19 Apr 2019 10:31:14 +0200 Subject: [PATCH] fix CC --- input/basis | 136 +++-------------------------------- input/methods | 6 +- input/molecule | 4 +- input/options | 2 +- src/QuAcK/CCD.f90 | 2 +- src/QuAcK/CCSD.f90 | 2 +- src/utils/read_integrals.f90 | 3 +- 7 files changed, 18 insertions(+), 137 deletions(-) diff --git a/input/basis b/input/basis index 00205a4..b9ca7b5 100644 --- a/input/basis +++ b/input/basis @@ -1,129 +1,9 @@ -1 64 +1 3 +S 3 1.00 + 38.3600000 0.0238090 + 5.7700000 0.1548910 + 1.2400000 0.4699870 S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 -S 1 1.00 - 1.0000000 1.0000000 + 0.2976000 1.0000000 +P 1 1.00 + 1.2750000 1.0000000 diff --git a/input/methods b/input/methods index 341e057..187d53b 100644 --- a/input/methods +++ b/input/methods @@ -1,14 +1,14 @@ # RHF UHF MOM T F F # MP2 MP3 MP2-F12 - F F F + T F F # CCD CCSD CCSD(T) - F F F + T F F # CIS TDHF ADC F F F # GF2 GF3 F F # G0W0 evGW qsGW - T F F + F F F # MCMP2 F diff --git a/input/molecule b/input/molecule index 8e32e16..c78e87e 100644 --- a/input/molecule +++ b/input/molecule @@ -1,4 +1,4 @@ # nAt nEla nElb nCore nRyd - 1 25 25 0 0 + 1 1 1 0 0 # Znuc x y z - X 0.0 0.0 0.0 + He 0.0 0.0 0.0 diff --git a/input/options b/input/options index 3699ef2..55951ff 100644 --- a/input/options +++ b/input/options @@ -9,6 +9,6 @@ # GF: maxSCF thresh DIIS n_diis renormalization 64 0.00001 T 5 3 # GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize - 64 0.00001 T 5 F F T F F F F + 64 0.00001 T 5 F F F F F F F # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift 1000000 100000 10 0.3 10000 1234 T diff --git a/src/QuAcK/CCD.f90 b/src/QuAcK/CCD.f90 index 9caf576..4f3c3d0 100644 --- a/src/QuAcK/CCD.f90 +++ b/src/QuAcK/CCD.f90 @@ -75,7 +75,7 @@ subroutine CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF) ! Define occupied and virtual spaces - nO = nEl + nO = 2*nEl nV = nBas2 - nO ! Form energy denominator diff --git a/src/QuAcK/CCSD.f90 b/src/QuAcK/CCSD.f90 index 124b2d9..01beb93 100644 --- a/src/QuAcK/CCSD.f90 +++ b/src/QuAcK/CCSD.f90 @@ -90,7 +90,7 @@ subroutine CCSD(maxSCF,thresh,max_diis,doCCSDT,nBas,nEl,ERI,ENuc,ERHF,eHF) ! Define occupied and virtual spaces - nO = nEl + nO = 2*nEl nV = nBas2 - nO ! Form energy denominator diff --git a/src/utils/read_integrals.f90 b/src/utils/read_integrals.f90 index 3ea2ac7..ceb175d 100644 --- a/src/utils/read_integrals.f90 +++ b/src/utils/read_integrals.f90 @@ -29,7 +29,8 @@ subroutine read_integrals(nEl,nBas,S,T,V,Hc,G) read(1,*) read(1,*) rs - rs = sqrt(dble(sum(nEl(:))))/2d0*rs +! rs = sqrt(dble(sum(nEl(:))))/2d0*rs + rs = 1d0 print*, 'Scaling integrals by ',rs