From 08a4d4e4e98e465ee96fcee348b7b01fc440cbab Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 24 Mar 2020 14:55:22 +0100 Subject: [PATCH] spinorbital G0T0 OK --- examples/molecule.LiH | 2 +- input/basis | 65 ++++++++++++++++++++++++-------------- input/methods | 10 +++--- input/molecule | 5 +-- input/molecule.xyz | 5 +-- input/weight | 65 ++++++++++++++++++++++++-------------- src/QuAcK/read_methods.f90 | 6 +++- 7 files changed, 102 insertions(+), 56 deletions(-) diff --git a/examples/molecule.LiH b/examples/molecule.LiH index e91dfd2..e76247c 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. 3.051018991463 + H 0. 0. 3.099 diff --git a/input/basis b/input/basis index f19a2d0..20bc6a7 100644 --- a/input/basis +++ b/input/basis @@ -1,30 +1,49 @@ -1 6 +1 9 S 8 - 1 17880.0000000 0.0007380 - 2 2683.0000000 0.0056770 - 3 611.5000000 0.0288830 - 4 173.5000000 0.1085400 - 5 56.6400000 0.2909070 - 6 20.4200000 0.4483240 - 7 7.8100000 0.2580260 - 8 1.6530000 0.0150630 + 1 1469.0000000 0.0007660 + 2 220.5000000 0.0058920 + 3 50.2600000 0.0296710 + 4 14.2400000 0.1091800 + 5 4.5810000 0.2827890 + 6 1.5800000 0.4531230 + 7 0.5640000 0.2747740 + 8 0.0734500 0.0097510 S 8 - 1 17880.0000000 -0.0001720 - 2 2683.0000000 -0.0013570 - 3 611.5000000 -0.0067370 - 4 173.5000000 -0.0276630 - 5 56.6400000 -0.0762080 - 6 20.4200000 -0.1752270 - 7 7.8100000 -0.1070380 - 8 1.6530000 0.5670500 + 1 1469.0000000 -0.0001200 + 2 220.5000000 -0.0009230 + 3 50.2600000 -0.0046890 + 4 14.2400000 -0.0176820 + 5 4.5810000 -0.0489020 + 6 1.5800000 -0.0960090 + 7 0.5640000 -0.1363800 + 8 0.0734500 0.5751020 S 1 - 1 0.4869000 1.0000000 + 1 0.0280500 1.0000000 +S 1 + 1 0.0086400 1.0000000 P 3 - 1 28.3900000 0.0460870 - 2 6.2700000 0.2401810 - 3 1.6950000 0.5087440 + 1 1.5340000 0.0227840 + 2 0.2749000 0.1391070 + 3 0.0736200 0.5003750 P 1 - 1 0.4317000 1.0000000 + 1 0.0240300 1.0000000 +P 1 + 1 0.0057900 1.0000000 D 1 - 1 2.2020000 1.0000000 + 1 0.1239000 1.0000000 +D 1 + 1 0.0725000 1.0000000 +2 5 +S 3 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 +S 1 + 1 0.1220000 1.0000000 +S 1 + 1 0.0297400 1.0000000 +P 1 + 1 0.7270000 1.0000000 +P 1 + 1 0.1410000 1.0000000 diff --git a/input/methods b/input/methods index 7895c92..93cf4d8 100644 --- a/input/methods +++ b/input/methods @@ -2,15 +2,17 @@ T F F # MP2 MP3 MP2-F12 T F F -# CCD CCSD CCSD(T) drCCD rCCD lCCD pCCD - F F F F F F T +# CCD CCSD CCSD(T) + F F F +# drCCD rCCD lCCD pCCD + F F F F # CIS RPA RPAx ppRPA ADC F F F F F # G0F2 evGF2 G0F3 evGF3 - F F F F + T F F F # G0W0 evGW qsGW F F F # G0T0 evGT qsGT - F F F + T F F # MCMP2 F diff --git a/input/molecule b/input/molecule index edeba31..e76247c 100644 --- a/input/molecule +++ b/input/molecule @@ -1,4 +1,5 @@ # nAt nEla nElb nCore nRyd - 1 5 5 0 0 + 2 2 2 0 0 # Znuc x y z - Ne 0.0 0.0 0.0 + Li 0. 0. 0. + H 0. 0. 3.099 diff --git a/input/molecule.xyz b/input/molecule.xyz index 1c70680..fb94244 100644 --- a/input/molecule.xyz +++ b/input/molecule.xyz @@ -1,3 +1,4 @@ - 1 + 2 - Ne 0.0000000000 0.0000000000 0.0000000000 + Li 0.0000000000 0.0000000000 0.0000000000 + H 0.0000000000 0.0000000000 1.6399202947 diff --git a/input/weight b/input/weight index f19a2d0..20bc6a7 100644 --- a/input/weight +++ b/input/weight @@ -1,30 +1,49 @@ -1 6 +1 9 S 8 - 1 17880.0000000 0.0007380 - 2 2683.0000000 0.0056770 - 3 611.5000000 0.0288830 - 4 173.5000000 0.1085400 - 5 56.6400000 0.2909070 - 6 20.4200000 0.4483240 - 7 7.8100000 0.2580260 - 8 1.6530000 0.0150630 + 1 1469.0000000 0.0007660 + 2 220.5000000 0.0058920 + 3 50.2600000 0.0296710 + 4 14.2400000 0.1091800 + 5 4.5810000 0.2827890 + 6 1.5800000 0.4531230 + 7 0.5640000 0.2747740 + 8 0.0734500 0.0097510 S 8 - 1 17880.0000000 -0.0001720 - 2 2683.0000000 -0.0013570 - 3 611.5000000 -0.0067370 - 4 173.5000000 -0.0276630 - 5 56.6400000 -0.0762080 - 6 20.4200000 -0.1752270 - 7 7.8100000 -0.1070380 - 8 1.6530000 0.5670500 + 1 1469.0000000 -0.0001200 + 2 220.5000000 -0.0009230 + 3 50.2600000 -0.0046890 + 4 14.2400000 -0.0176820 + 5 4.5810000 -0.0489020 + 6 1.5800000 -0.0960090 + 7 0.5640000 -0.1363800 + 8 0.0734500 0.5751020 S 1 - 1 0.4869000 1.0000000 + 1 0.0280500 1.0000000 +S 1 + 1 0.0086400 1.0000000 P 3 - 1 28.3900000 0.0460870 - 2 6.2700000 0.2401810 - 3 1.6950000 0.5087440 + 1 1.5340000 0.0227840 + 2 0.2749000 0.1391070 + 3 0.0736200 0.5003750 P 1 - 1 0.4317000 1.0000000 + 1 0.0240300 1.0000000 +P 1 + 1 0.0057900 1.0000000 D 1 - 1 2.2020000 1.0000000 + 1 0.1239000 1.0000000 +D 1 + 1 0.0725000 1.0000000 +2 5 +S 3 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 +S 1 + 1 0.1220000 1.0000000 +S 1 + 1 0.0297400 1.0000000 +P 1 + 1 0.7270000 1.0000000 +P 1 + 1 0.1410000 1.0000000 diff --git a/src/QuAcK/read_methods.f90 b/src/QuAcK/read_methods.f90 index 99d14ef..56a5d67 100644 --- a/src/QuAcK/read_methods.f90 +++ b/src/QuAcK/read_methods.f90 @@ -92,10 +92,14 @@ subroutine read_methods(doRHF,doUHF,doMOM, & ! Read CC methods read(1,*) - read(1,*) answer1,answer2,answer3,answer4,answer5,answer6,answer7 + read(1,*) answer1,answer2,answer3 if(answer1 == 'T') doCCD = .true. if(answer2 == 'T') doCCSD = .true. if(answer3 == 'T') doCCSDT = .true. + +! Read weird CC methods + read(1,*) + read(1,*) answer1,answer2,answer3,answer4 if(answer4 == 'T') do_drCCD = .true. if(answer5 == 'T') do_rCCD = .true. if(answer6 == 'T') do_lCCD = .true.