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mirror of https://github.com/pfloos/quack synced 2024-08-27 06:31:45 +02:00

correcting bug in read_integrals

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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@ -1,163 +1,29 @@
1 81 1 6
S 1 1.00 S 8 1.00
1.0000000 1.0000000 2940.0000000 0.0006800
S 1 1.00 441.2000000 0.0052360
1.0000000 1.0000000 100.5000000 0.0266060
S 1 1.00 28.4300000 0.0999930
1.0000000 1.0000000 9.1690000 0.2697020
S 1 1.00 3.1960000 0.4514690
1.0000000 1.0000000 1.1590000 0.2950740
S 1 1.00 0.1811000 0.0125870
1.0000000 1.0000000 S 8 1.00
S 1 1.00 2940.0000000 -0.0001230
1.0000000 1.0000000 441.2000000 -0.0009660
S 1 1.00 100.5000000 -0.0048310
1.0000000 1.0000000 28.4300000 -0.0193140
S 1 1.00 9.1690000 -0.0532800
1.0000000 1.0000000 3.1960000 -0.1207230
S 1 1.00 1.1590000 -0.1334350
1.0000000 1.0000000 0.1811000 0.5307670
S 1 1.00 S 1 1.00
1.0000000 1.0000000 0.0589000 1.0000000
S 1 1.00 P 3 1.00
1.0000000 1.0000000 3.6190000 0.0291110
S 1 1.00 0.7110000 0.1693650
1.0000000 1.0000000 0.1951000 0.5134580
S 1 1.00 P 1 1.00
1.0000000 1.0000000 0.0601800 1.0000000
S 1 1.00 D 1 1.00
1.0000000 1.0000000 0.2380000 1.0000000
S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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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
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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S 1 1.00
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@ -1,14 +1,14 @@
# RHF UHF MOM # RHF UHF MOM
T F F T F F
# MP2 MP3 MP2-F12 # MP2 MP3 MP2-F12
T F F F F F
# CCD CCSD CCSD(T) # CCD CCSD CCSD(T)
F F F F F F
# CIS TDHF ADC # CIS TDHF ADC
T T F F F F
# GF2 GF3 # GF2 GF3
T F F F
# G0W0 evGW qsGW # G0W0 evGW qsGW
T T F F F F
# MCMP2 # MCMP2
F F

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

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@ -1,9 +1,29 @@
1 3 1 6
S 3 1.00 S 8 1.00
38.3600000 0.0238090 2940.0000000 0.0006800
5.7700000 0.1548910 441.2000000 0.0052360
1.2400000 0.4699870 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 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 P 1 1.00
1.2750000 1.0000000 0.0601800 1.0000000
D 1 1.00
0.2380000 1.0000000

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

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

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

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