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https://github.com/LCPQ/quantum_package
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Fixing travis
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dbdaeae65a
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@ -35,7 +35,7 @@ OPENMP : 1 ; Append OpenMP flags
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# -ffast-math and the Fortran-specific
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# -fno-protect-parens and -fstack-arrays.
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[OPT]
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FCFLAGS : -Ofast -march=native -fimplicit-none
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FCFLAGS : -Ofast -march=native
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# Profiling flags
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@ -53,7 +53,7 @@ FCFLAGS : -Ofast -fimplicit-none
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# -g : Extra debugging information
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#
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[DEBUG]
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FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -fimplicit-none
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FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
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# OpenMP flags
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@ -30,7 +30,7 @@ BEGIN_PROVIDER [double precision, ao_expo_ordered_transp_per_nucl, (ao_prim_num_
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_power_ordered_transp_per_nucl, (3,N_AOs_max,nucl_num) ]
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BEGIN_PROVIDER [ integer, ao_power_ordered_transp_per_nucl, (3,N_AOs_max,nucl_num) ]
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implicit none
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integer :: i,j,k,l
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do i = 1, nucl_num
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@ -121,10 +121,12 @@ end
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r(2) = grid_points_per_atom(2,l,k,j)
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r(3) = grid_points_per_atom(3,l,k,j)
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double precision :: dm_a,dm_b
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double precision :: dm_a(N_states),dm_b(N_states)
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call dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
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one_body_dm_mo_alpha_at_grid_points(l,k,j,1) = dm_a
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one_body_dm_mo_beta_at_grid_points(l,k,j,1) = dm_b
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do istate=1,N_states
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one_body_dm_mo_alpha_at_grid_points(l,k,j,istate) = dm_a(istate)
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one_body_dm_mo_beta_at_grid_points(l,k,j,istate) = dm_b(istate)
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enddo
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enddo
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enddo
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@ -339,84 +339,84 @@ end
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subroutine ecorrlr(rs,z,mu,eclr)
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!cc Hartree atomic units used
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!cc for given density parameter rs, spin polarization z
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!cc and cutoff parameter mu
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!cc gives the correlation energy of the LR gas
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!cc => eclr
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implicit none
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double precision rs,z,mu,eclr,ec,ecd,ecz
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double precision pi,alpha,cf,phi
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double precision g0f,dpol,d2anti,d3anti,Qrpa
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double precision coe2,coe3,coe4,coe5
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double precision a1,a2,a3,a4,b0
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double precision q1a,q2a,q3a,t1a,t2a,t3a,adib
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!SCD
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double precision ecdd,eczd
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!SCF
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pi=dacos(-1.d0)
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alpha=(4.d0/9.d0/pi)**(1.d0/3.d0)
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cf=1.d0/alpha
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phi=((1.d0+z)**(2.d0/3.d0)+(1.d0-z)**(2.d0/3.d0))/2.d0
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!c parameters from the fit
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adib = 0.784949d0
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q1a = -0.388d0
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q2a = 0.676d0
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q3a = 0.547d0
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t1a = -4.95d0
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t2a = 1.d0
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t3a = 0.31d0
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b0=adib*rs
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d2anti=(q1a*rs+q2a*rs**2)*exp(-abs(q3a)*rs)/rs**2
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d3anti=(t1a*rs+t2a*rs**2)*exp(-abs(t3a)*rs)/rs**3
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coe2=-3.d0/8.d0/rs**3*(1.d0-z**2)*(g0f(rs)-0.5d0)
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coe3=-(1.d0-z**2)*g0f(rs)/(sqrt(2.d0*pi)*rs**3)
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if(abs(z).eq.1.d0) then
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coe4=-9.d0/64.d0/rs**3*(dpol(rs) -cf**2*2d0**(5.d0/3.d0)/5.d0/rs**2)
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coe5=-9.d0/40.d0/(sqrt(2.d0*pi)*rs**3)*dpol(rs)
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else
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coe4=-9.d0/64.d0/rs**3*(((1.d0+z)/2.d0)**2* &
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dpol(rs*(2d0/(1.d0+z))**(1.d0/3.d0))+((1.d0-z)/2.d0)**2 &
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*dpol(rs*(2.d0/(1.d0-z))**(1.d0/3.d0))+ &
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(1.-z**2)*d2anti-cf**2/10.d0*((1.d0+z)**(8.d0/3.d0) &
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+(1.-z)**(8.d0/3.d0))/rs**2)
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coe5=-9.d0/40.d0/(sqrt(2.d0*pi)*rs**3)*(((1.d0+z)/2.d0)**2 &
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*dpol(rs*(2.d0/(1.d0+z))**(1.d0/3.d0))+((1.d0-z)/2.d0)**2 &
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*dpol(rs*(2.d0/(1.d0-z))**(1.d0/3.d0))+(1.d0-z**2)* &
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d3anti)
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end if
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! call ecPW(rs,z,ec,ecd,ecz)
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!SCD
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call ecPW(rs,z,ec,ecd,ecz,ecdd,eczd)
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!SCF
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a1=4.d0*b0**6*coe3+b0**8*coe5
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a2=4.d0*b0**6*coe2+b0**8*coe4+6.d0*b0**4*ec
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a3=b0**8*coe3
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a4=b0**6*(b0**2*coe2+4.d0*ec)
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if(mu*sqrt(rs)/phi.lt.0.d0)then
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print*,'phi',phi
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print*,'mu ',mu
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print*,'rs ',rs
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pause
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endif
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eclr=(phi**3*Qrpa(mu*sqrt(rs)/phi)+a1*mu**3+a2*mu**4+a3*mu**5+ &
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a4*mu**6+b0**8*mu**8*ec)/((1.d0+b0**2*mu**2)**4)
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return
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end
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!cc Hartree atomic units used
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!cc for given density parameter rs, spin polarization z
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!cc and cutoff parameter mu
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!cc gives the correlation energy of the LR gas
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!cc => eclr
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implicit none
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double precision rs,z,mu,eclr,ec,ecd,ecz
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double precision pi,alpha,cf,phi
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double precision g0f,dpol,d2anti,d3anti,Qrpa
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double precision coe2,coe3,coe4,coe5
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double precision a1,a2,a3,a4,b0
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double precision q1a,q2a,q3a,t1a,t2a,t3a,adib
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!SCD
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double precision ecdd,eczd
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!SCF
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pi=dacos(-1.d0)
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alpha=(4.d0/9.d0/pi)**(1.d0/3.d0)
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cf=1.d0/alpha
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phi=((1.d0+z)**(2.d0/3.d0)+(1.d0-z)**(2.d0/3.d0))/2.d0
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!c parameters from the fit
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adib = 0.784949d0
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q1a = -0.388d0
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q2a = 0.676d0
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q3a = 0.547d0
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t1a = -4.95d0
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t2a = 1.d0
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t3a = 0.31d0
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b0=adib*rs
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d2anti=(q1a*rs+q2a*rs**2)*exp(-abs(q3a)*rs)/rs**2
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d3anti=(t1a*rs+t2a*rs**2)*exp(-abs(t3a)*rs)/rs**3
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coe2=-3.d0/8.d0/rs**3*(1.d0-z**2)*(g0f(rs)-0.5d0)
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coe3=-(1.d0-z**2)*g0f(rs)/(sqrt(2.d0*pi)*rs**3)
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if(abs(z).eq.1.d0) then
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coe4=-9.d0/64.d0/rs**3*(dpol(rs) -cf**2*2d0**(5.d0/3.d0)/5.d0/rs**2)
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coe5=-9.d0/40.d0/(sqrt(2.d0*pi)*rs**3)*dpol(rs)
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else
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coe4=-9.d0/64.d0/rs**3*(((1.d0+z)/2.d0)**2* &
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dpol(rs*(2d0/(1.d0+z))**(1.d0/3.d0))+((1.d0-z)/2.d0)**2 &
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*dpol(rs*(2.d0/(1.d0-z))**(1.d0/3.d0))+ &
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(1.-z**2)*d2anti-cf**2/10.d0*((1.d0+z)**(8.d0/3.d0) &
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+(1.-z)**(8.d0/3.d0))/rs**2)
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coe5=-9.d0/40.d0/(sqrt(2.d0*pi)*rs**3)*(((1.d0+z)/2.d0)**2 &
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*dpol(rs*(2.d0/(1.d0+z))**(1.d0/3.d0))+((1.d0-z)/2.d0)**2 &
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*dpol(rs*(2.d0/(1.d0-z))**(1.d0/3.d0))+(1.d0-z**2)* &
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d3anti)
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end if
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! call ecPW(rs,z,ec,ecd,ecz)
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!SCD
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call ecPW(rs,z,ec,ecd,ecz,ecdd,eczd)
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!SCF
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a1=4.d0*b0**6*coe3+b0**8*coe5
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a2=4.d0*b0**6*coe2+b0**8*coe4+6.d0*b0**4*ec
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a3=b0**8*coe3
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a4=b0**6*(b0**2*coe2+4.d0*ec)
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if(mu*sqrt(rs)/phi.lt.0.d0)then
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print*,'phi',phi
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print*,'mu ',mu
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print*,'rs ',rs
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stop -1
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endif
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eclr=(phi**3*Qrpa(mu*sqrt(rs)/phi)+a1*mu**3+a2*mu**4+a3*mu**5+ &
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a4*mu**6+b0**8*mu**8*ec)/((1.d0+b0**2*mu**2)**4)
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return
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end
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subroutine vcorrlr(rs,z,mu,vclrup,vclrdown,vclrupd,vclrdownd)
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!SCF
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@ -55,7 +55,7 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_erf_in_map ]
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if (write_mo_integrals_erf) then
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call ezfio_set_work_empty(.False.)
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call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map)
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call ezfio_set_integrals_bielec_erf_disk_access_mo_integrals_erf("Read")
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call ezfio_set_mo_two_e_integrals_disk_access_mo_integrals_erf("Read")
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endif
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END_PROVIDER
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