PTEROSOR/QuAcK
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fix read of dipole integrals

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This commit is contained in:
Pierre-Francois Loos 2025-03-25 14:54:23 +01:00
parent 1e0ed28f67
commit e40af1b54e
6 changed files with 17 additions and 12 deletions
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2
src/GW/RGW.f90
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@ -166,7 +166,7 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,maxSCF,thresh,max_dii
! Perform CC-based G0W0 calculation
!------------------------------------------------------------------------
doccG0W0 = .true.
doccG0W0 = .false.
if(doccG0W0) then

2
src/LR/phLR_oscillator_strength.f90
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@ -1,6 +1,6 @@
subroutine phLR_oscillator_strength(nOrb,nC,nO,nV,nR,nS,maxS,dipole_int,Om,XpY,XmY,os)
! Compute linear response
! Compute oscillator strength from a ph linear response calculation
implicit none
include 'parameters.h'

12
src/LR/phLR_transition_vectors.f90
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@ -1,4 +1,4 @@
subroutine phLR_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
subroutine phLR_transition_vectors(spin_allowed,nOrb,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
! Print transition vectors for linear response calculation
@ -8,13 +8,13 @@ subroutine phLR_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,dipole_int,O
! Input variables
logical,intent(in) :: spin_allowed
integer,intent(in) :: nBas
integer,intent(in) :: nOrb
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision :: dipole_int(nBas,nBas,ncart)
double precision :: dipole_int(nOrb,nOrb,ncart)
double precision,intent(in) :: Om(nS)
double precision,intent(in) :: XpY(nS,nS)
double precision,intent(in) :: XmY(nS,nS)
@ -37,7 +37,7 @@ subroutine phLR_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,dipole_int,O
! Compute oscillator strengths
os(:) = 0d0
if(spin_allowed) call phLR_oscillator_strength(nBas,nC,nO,nV,nR,nS,maxS,dipole_int,Om,XpY,XmY,os)
if(spin_allowed) call phLR_oscillator_strength(nOrb,nC,nO,nV,nR,nS,maxS,dipole_int,Om,XpY,XmY,os)
! Print details about excitations
@ -61,7 +61,7 @@ subroutine phLR_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,dipole_int,O
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
do b=nO+1,nOrb-nR
jb = jb + 1
if(abs(X(jb)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') j,' -> ',b,' = ',X(jb)/sqrt(2d0)
end do
@ -69,7 +69,7 @@ subroutine phLR_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,dipole_int,O
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
do b=nO+1,nOrb-nR
jb = jb + 1
if(abs(Y(jb)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') j,' <- ',b,' = ',Y(jb)/sqrt(2d0)
end do

2
src/QuAcK/QuAcK.f90
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@ -198,6 +198,8 @@ program QuAcK
call read_dipole_integrals(working_dir,nBas,dipole_int_AO)
call wall_time(end_int)
call matout(nBas,nBas,dipole_int_AO(:,:,1))
t_int = end_int - start_int
write(*,*)
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for reading 1e-integrals = ',t_int,' seconds'

2
src/QuAcK/RQuAcK.f90
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@ -183,7 +183,7 @@ subroutine RQuAcK(working_dir,use_gpu,dotest,doRHF,doROHF,dostab,dosearch,doMP2,
write(*,*)
! Read and transform dipole-related integrals
do ixyz=1,ncart
call AOtoMO(nBas,nOrb,cHF,dipole_int_AO(1,1,ixyz),dipole_int_MO(1,1,ixyz))
end do

9
src/utils/read_dipole_integrals.f90
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@ -39,7 +39,8 @@ subroutine read_dipole_integrals(working_dir,nBas,R)
else
do
read(21, '(I7, I7, E25.17)', iostat=ios) mu, nu, Dip
read(21, *, iostat=ios) mu, nu, Dip
! read(21, '(I7, I7, E25.17)', iostat=ios) mu, nu, Dip
if(ios /= 0) exit
R(mu,nu,1) = Dip
R(nu,mu,1) = Dip
@ -62,7 +63,8 @@ subroutine read_dipole_integrals(working_dir,nBas,R)
else
do
read(22, '(I7, I7, E25.17)', iostat=ios) mu, nu, Dip
read(22, *, iostat=ios) mu, nu, Dip
! read(22, '(I7, I7, E25.17)', iostat=ios) mu, nu, Dip
if(ios /= 0) exit
R(mu,nu,2) = Dip
R(nu,mu,2) = Dip
@ -85,7 +87,8 @@ subroutine read_dipole_integrals(working_dir,nBas,R)
else
do
read(23, '(I7, I7, E25.17)', iostat=ios) mu, nu, Dip
read(23, *, iostat=ios) mu, nu, Dip
! read(23, '(I7, I7, E25.17)', iostat=ios) mu, nu, Dip
if(ios /= 0) exit
R(mu,nu,3) = Dip
R(nu,mu,3) = Dip