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correcting bug in read_integrals

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This commit is contained in:
Pierre-Francois Loos 2019-05-08 08:59:26 +02:00
parent ad3d77cda6
commit bd44ad4ffb
8 changed files with 75 additions and 188 deletions
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192
input/basis
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@ -1,163 +1,29 @@
1 81
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
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
1 6
S 8 1.00
2940.0000000 0.0006800
441.2000000 0.0052360
100.5000000 0.0266060
28.4300000 0.0999930
9.1690000 0.2697020
3.1960000 0.4514690
1.1590000 0.2950740
0.1811000 0.0125870
S 8 1.00
2940.0000000 -0.0001230
441.2000000 -0.0009660
100.5000000 -0.0048310
28.4300000 -0.0193140
9.1690000 -0.0532800
3.1960000 -0.1207230
1.1590000 -0.1334350
0.1811000 0.5307670
S 1 1.00
0.0589000 1.0000000
P 3 1.00
3.6190000 0.0291110
0.7110000 0.1693650
0.1951000 0.5134580
P 1 1.00
0.0601800 1.0000000
D 1 1.00
0.2380000 1.0000000

8
input/methods
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@ -1,14 +1,14 @@
# RHF UHF MOM
T F F
# MP2 MP3 MP2-F12
T F F
F F F
# CCD CCSD CCSD(T)
F F F
# CIS TDHF ADC
T T F
F F F
# GF2 GF3
T F
F F
# G0W0 evGW qsGW
T T F
F F F
# MCMP2
F

4
input/molecule
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@ -1,4 +1,4 @@
# nAt nEla nElb nCore nRyd
1 16 16 0 0
1 2 2 0 0
# Znuc x y z
X 0.0 0.0 0.0
Be 0.0 0.0 0.0

34
input/weight
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@ -1,9 +1,29 @@
1 3
S 3 1.00
38.3600000 0.0238090
5.7700000 0.1548910
1.2400000 0.4699870
1 6
S 8 1.00
2940.0000000 0.0006800
441.2000000 0.0052360
100.5000000 0.0266060
28.4300000 0.0999930
9.1690000 0.2697020
3.1960000 0.4514690
1.1590000 0.2950740
0.1811000 0.0125870
S 8 1.00
2940.0000000 -0.0001230
441.2000000 -0.0009660
100.5000000 -0.0048310
28.4300000 -0.0193140
9.1690000 -0.0532800
3.1960000 -0.1207230
1.1590000 -0.1334350
0.1811000 0.5307670
S 1 1.00
0.2976000 1.0000000
0.0589000 1.0000000
P 3 1.00
3.6190000 0.0291110
0.7110000 0.1693650
0.1951000 0.5134580
P 1 1.00
1.2750000 1.0000000
0.0601800 1.0000000
D 1 1.00
0.2380000 1.0000000

2
src/IntPak/Makefile
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@ -6,7 +6,7 @@ FC = gfortran -I$(IDIR)
ifeq ($(DEBUG),1)
FFLAGS = -Wall -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
else
FFLAGS = -Wall -Wno-unused -Wno-unused-dummy-argument -O2
FFLAGS = -Wall -Wno-unused -Wno-unused-dummy-argument -O3
endif
LIBS = ~/Dropbox/quack/lib/*.a

2
src/QuAcK/QuAcK.f90
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@ -90,7 +90,7 @@ program QuAcK
! Spherium calculation?
doSph = .true.
doSph = .false.
call cpu_time(start_QuAcK)

11
src/utils/read_integrals.f90
View File

@ -36,7 +36,7 @@ subroutine read_integrals(nEl,nBas,S,T,V,Hc,G)
! Read overlap integrals
S = 0d0
S(:,:) = 0d0
do
read(8,*,end=8) mu,nu,Ov
S(mu,nu) = Ov
@ -45,15 +45,16 @@ subroutine read_integrals(nEl,nBas,S,T,V,Hc,G)
! Read kinetic integrals
T = 0d0
T(:,:) = 0d0
do
read(9,*,end=9) mu,nu,Kin
T(mu,nu) = Kin
enddo
9 close(unit=9)
! Read nuclear integrals
V = 0d0
V(:,:) = 0d0
do
read(10,*,end=10) mu,nu,Nuc
V(mu,nu) = Nuc
@ -62,11 +63,11 @@ subroutine read_integrals(nEl,nBas,S,T,V,Hc,G)
! Define core Hamiltonian
Hc = T + V
Hc(:,:) = T(:,:) + V(:,:)
! Read nuclear integrals
G = 0d0
G(:,:,:,:) = 0d0
do
read(11,*,end=11) mu,nu,la,si,ERI

10
src/utils/read_integrals_sph.f90
View File

@ -41,7 +41,7 @@ subroutine read_integrals_sph(nEl,nBas,S,T,V,Hc,G)
! Read overlap integrals
S = 0d0
S(:,:) = 0d0
do
read(8,*,end=8) mu,nu,Ov
S(mu,nu) = Ov
@ -50,7 +50,7 @@ subroutine read_integrals_sph(nEl,nBas,S,T,V,Hc,G)
! Read kinetic integrals
T = 0d0
T(:,:) = 0d0
do
read(9,*,end=9) mu,nu,Kin
T(mu,nu) = Rinv**2*Kin
@ -59,7 +59,7 @@ subroutine read_integrals_sph(nEl,nBas,S,T,V,Hc,G)
! Read nuclear integrals
V = 0d0
V(:,:) = 0d0
do
read(10,*,end=10) mu,nu,Nuc
V(mu,nu) = Nuc
@ -68,11 +68,11 @@ subroutine read_integrals_sph(nEl,nBas,S,T,V,Hc,G)
! Define core Hamiltonian
Hc = T + V
Hc(:,:) = T(:,:) + V(:,:)
! Read nuclear integrals
G = 0d0
G(:,:,:,:) = 0d0
do
read(11,*,end=11) mu,nu,la,si,ERI