From c8855d8aedbebb77de4c39c6302eb62b0d072b8d Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Wed, 11 Mar 2020 17:55:42 +0100 Subject: [PATCH] more clean up --- input/basis | 74 +++++++++++++++------------------------------- input/methods | 2 +- input/molecule | 6 ++-- input/molecule.xyz | 4 +-- input/weight | 74 +++++++++++++++------------------------------- src/QuAcK/RPA.f90 | 2 +- src/QuAcK/RPAx.f90 | 2 +- 7 files changed, 56 insertions(+), 108 deletions(-) diff --git a/input/basis b/input/basis index 339fa33..4b80620 100644 --- a/input/basis +++ b/input/basis @@ -1,53 +1,27 @@ -1 15 -S 9 - 1 6601.0000000 0.0001170 - 2 989.7000000 0.0009110 - 3 225.7000000 0.0047280 - 4 64.2900000 0.0191970 - 5 21.1800000 0.0630470 - 6 7.7240000 0.1632080 - 7 3.0030000 0.3148270 - 8 1.2120000 0.3939360 - 9 0.4930000 0.1969180 -S 9 - 1 6601.0000000 -0.0000180 - 2 989.7000000 -0.0001420 - 3 225.7000000 -0.0007410 - 4 64.2900000 -0.0030200 - 5 21.1800000 -0.0101230 - 6 7.7240000 -0.0270940 - 7 3.0030000 -0.0573590 - 8 1.2120000 -0.0938950 - 9 0.4930000 -0.1210910 -S 1 - 1 0.0951500 1.0000000 -S 1 - 1 0.0479100 1.0000000 -S 1 - 1 0.0222000 1.0000000 -P 3 - 1 6.2500000 0.0033880 - 2 1.3700000 0.0193160 - 3 0.3672000 0.0791040 -P 1 - 1 0.1192000 1.0000000 -P 1 - 1 0.0447400 1.0000000 -P 1 - 1 0.0179500 1.0000000 -D 1 - 1 0.3440000 1.0000000 -D 1 - 1 0.1530000 1.0000000 -D 1 - 1 0.0680000 1.0000000 -F 1 - 1 0.2460000 1.0000000 -F 1 - 1 0.1292000 1.0000000 -G 1 - 1 0.2380000 1.0000000 -2 10 +1 10 +S 3 + 1 82.6400000 0.0020060 + 2 12.4100000 0.0153430 + 3 2.8240000 0.0755790 +S 1 + 1 0.7977000 1.0000000 +S 1 + 1 0.2581000 1.0000000 +S 1 + 1 0.0898900 1.0000000 +P 1 + 1 2.2920000 1.0000000 +P 1 + 1 0.8380000 1.0000000 +P 1 + 1 0.2920000 1.0000000 +D 1 + 1 2.0620000 1.0000000 +D 1 + 1 0.6620000 1.0000000 +F 1 + 1 1.3970000 1.0000000 +2 10 S 3 1 82.6400000 0.0020060 2 12.4100000 0.0153430 diff --git a/input/methods b/input/methods index 2aa67c1..08f8a15 100644 --- a/input/methods +++ b/input/methods @@ -5,7 +5,7 @@ # CCD CCSD CCSD(T) ringCCD ladderCCD F F F F F # CIS RPA RPAx ppRPA ADC - F F F F F + F T T F F # GF2 GF3 F F # G0W0 evGW qsGW diff --git a/input/molecule b/input/molecule index 635c08d..779d849 100644 --- a/input/molecule +++ b/input/molecule @@ -1,5 +1,5 @@ # nAt nEla nElb nCore nRyd - 2 2 2 0 0 + 2 1 1 0 0 # Znuc x y z - Li 0. 0. 0. - H 0. 0. 3.017 + H 0. 0. 0. + H 0. 0. 1.399 diff --git a/input/molecule.xyz b/input/molecule.xyz index 1982c68..072b7e1 100644 --- a/input/molecule.xyz +++ b/input/molecule.xyz @@ -1,4 +1,4 @@ 2 - Li 0.0000000000 0.0000000000 0.0000000000 - H 0.0000000000 0.0000000000 1.5965277602 + H 0.0000000000 0.0000000000 0.0000000000 + H 0.0000000000 0.0000000000 0.7403189714 diff --git a/input/weight b/input/weight index 339fa33..4b80620 100644 --- a/input/weight +++ b/input/weight @@ -1,53 +1,27 @@ -1 15 -S 9 - 1 6601.0000000 0.0001170 - 2 989.7000000 0.0009110 - 3 225.7000000 0.0047280 - 4 64.2900000 0.0191970 - 5 21.1800000 0.0630470 - 6 7.7240000 0.1632080 - 7 3.0030000 0.3148270 - 8 1.2120000 0.3939360 - 9 0.4930000 0.1969180 -S 9 - 1 6601.0000000 -0.0000180 - 2 989.7000000 -0.0001420 - 3 225.7000000 -0.0007410 - 4 64.2900000 -0.0030200 - 5 21.1800000 -0.0101230 - 6 7.7240000 -0.0270940 - 7 3.0030000 -0.0573590 - 8 1.2120000 -0.0938950 - 9 0.4930000 -0.1210910 -S 1 - 1 0.0951500 1.0000000 -S 1 - 1 0.0479100 1.0000000 -S 1 - 1 0.0222000 1.0000000 -P 3 - 1 6.2500000 0.0033880 - 2 1.3700000 0.0193160 - 3 0.3672000 0.0791040 -P 1 - 1 0.1192000 1.0000000 -P 1 - 1 0.0447400 1.0000000 -P 1 - 1 0.0179500 1.0000000 -D 1 - 1 0.3440000 1.0000000 -D 1 - 1 0.1530000 1.0000000 -D 1 - 1 0.0680000 1.0000000 -F 1 - 1 0.2460000 1.0000000 -F 1 - 1 0.1292000 1.0000000 -G 1 - 1 0.2380000 1.0000000 -2 10 +1 10 +S 3 + 1 82.6400000 0.0020060 + 2 12.4100000 0.0153430 + 3 2.8240000 0.0755790 +S 1 + 1 0.7977000 1.0000000 +S 1 + 1 0.2581000 1.0000000 +S 1 + 1 0.0898900 1.0000000 +P 1 + 1 2.2920000 1.0000000 +P 1 + 1 0.8380000 1.0000000 +P 1 + 1 0.2920000 1.0000000 +D 1 + 1 2.0620000 1.0000000 +D 1 + 1 0.6620000 1.0000000 +F 1 + 1 1.3970000 1.0000000 +2 10 S 3 1 82.6400000 0.0020060 2 12.4100000 0.0153430 diff --git a/src/QuAcK/RPA.f90 b/src/QuAcK/RPA.f90 index d4046de..4d22b5b 100644 --- a/src/QuAcK/RPA.f90 +++ b/src/QuAcK/RPA.f90 @@ -104,7 +104,7 @@ subroutine RPA(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,eta, & ! write(*,*) ! call ACFDT(exchange_kernel,.false.,.true.,.false.,.false.,singlet_manifold,triplet_manifold,eta, & -! nBas,nC,nO,nV,nR,nS,ERI,e,Omega,XpY,XmY,rho,EcAC) +! nBas,nC,nO,nV,nR,nS,ERI,e,e,Omega,XpY,XmY,rho,EcAC) ! if(exchange_kernel) then ! diff --git a/src/QuAcK/RPAx.f90 b/src/QuAcK/RPAx.f90 index 9d5eb3a..6674ddf 100644 --- a/src/QuAcK/RPAx.f90 +++ b/src/QuAcK/RPAx.f90 @@ -103,7 +103,7 @@ subroutine RPAx(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,eta, & write(*,*) call ACFDT(exchange_kernel,.false.,.false.,.false.,.false.,singlet_manifold,triplet_manifold,eta, & - nBas,nC,nO,nV,nR,nS,ERI,e,Omega,XpY,XmY,rho,EcAC) + nBas,nC,nO,nV,nR,nS,ERI,e,e,Omega,XpY,XmY,rho,EcAC) if(exchange_kernel) then