mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-22 12:23:48 +01:00
Cusp dressing almost OK
This commit is contained in:
parent
7a2acd04ea
commit
7b55cfad05
@ -26,13 +26,13 @@ default: 1.e-12
|
||||
type: Strictly_positive_int
|
||||
doc: Maximum number of SCF iterations
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 128
|
||||
default: 500
|
||||
|
||||
[level_shift]
|
||||
type: Positive_float
|
||||
doc: Energy shift on the virtual MOs to improve SCF convergence
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 0.0
|
||||
default: 0.3
|
||||
|
||||
[scf_algorithm]
|
||||
type: character*(32)
|
||||
|
||||
@ -71,7 +71,12 @@ END_DOC
|
||||
|
||||
Fock_matrix_AO_alpha = Fock_matrix_AO*0.5d0
|
||||
Fock_matrix_AO_beta = Fock_matrix_AO*0.5d0
|
||||
level_shift_save = level_shift
|
||||
if (max_error_DIIS > 0.1d0) then
|
||||
level_shift += 0.5d0
|
||||
endif
|
||||
TOUCH Fock_matrix_AO_alpha Fock_matrix_AO_beta
|
||||
level_shift = level_shift_save
|
||||
|
||||
endif
|
||||
|
||||
@ -97,6 +102,9 @@ END_DOC
|
||||
|
||||
double precision :: level_shift_save
|
||||
level_shift_save = level_shift
|
||||
if (max_error_DIIS > 0.5d0) then
|
||||
level_shift += 0.5d0
|
||||
endif
|
||||
do while (Delta_Energy_SCF > 0.d0)
|
||||
level_shift = level_shift + 0.1d0
|
||||
MO_coef = eigenvectors_Fock_matrix_MO
|
||||
|
||||
@ -11,6 +11,7 @@ BEGIN_PROVIDER [ double precision, cusp_A, (nucl_num, nucl_num) ]
|
||||
cusp_A(A,A) = slater_expo(A)/nucl_charge(A) * slater_value_at_nucl(A,A)
|
||||
do B=1,nucl_num
|
||||
cusp_A(A,B) -= slater_value_at_nucl(B,A)
|
||||
! Projector
|
||||
do mu=1,mo_tot_num
|
||||
cusp_A(A,B) += MOSlaOverlap_matrix(mu,B) * mo_value_at_nucl(mu,A)
|
||||
enddo
|
||||
|
||||
@ -76,14 +76,21 @@ subroutine run
|
||||
double precision :: EHF
|
||||
integer :: i_it, i, j, k
|
||||
|
||||
EHF = HF_energy
|
||||
|
||||
mo_label = "CuspDressed"
|
||||
|
||||
|
||||
print *, HF_energy
|
||||
|
||||
call ezfio_set_Hartree_Fock_SlaterDressed_slater_coef_ezfio(cusp_C)
|
||||
! Choose SCF algorithm
|
||||
|
||||
do i=1,ao_num
|
||||
print *, mo_coef(i,1), cusp_corrected_mos(i,1)
|
||||
enddo
|
||||
mo_coef(1:ao_num,1:mo_tot_num) = cusp_corrected_mos(1:ao_num,1:mo_tot_num)
|
||||
TOUCH mo_coef
|
||||
|
||||
EHF = HF_energy
|
||||
print *, HF_energy
|
||||
! call Roothaan_Hall_SCF
|
||||
|
||||
end
|
||||
|
||||
@ -24,44 +24,93 @@ subroutine GauSlaOverlap(expGau,cGau,aGau,expSla,cSla,result)
|
||||
|
||||
! calculate the length AB between the two centers and other usful quantities
|
||||
|
||||
AB = (cGau(1)-cSla(1))**2d0 + (cGau(2)-cSla(2))**2d0 + (cGau(3)-cSla(3))**2d0
|
||||
AB = sqrt(AB)
|
||||
AB = (cGau(1)-cSla(1))**2 + (cGau(2)-cSla(2))**2 + (cGau(3)-cSla(3))**2
|
||||
AB = dsqrt(AB)
|
||||
|
||||
AxBx = (cGau(1)-cSla(1))/2d0
|
||||
AyBy = (cGau(2)-cSla(2))/2d0
|
||||
AzBz = (cGau(3)-cSla(3))/2d0
|
||||
ds = 0.d0
|
||||
|
||||
! intermediate variables
|
||||
|
||||
t = expSla*sqrt(0.25d0/expGau)
|
||||
u = sqrt(expGau)*AB
|
||||
t = expSla*dsqrt(0.25d0/expGau)
|
||||
u = dsqrt(expGau)*AB
|
||||
|
||||
double precision :: d, et2
|
||||
if(AB > 0d0) then
|
||||
|
||||
! (s|s)
|
||||
ss = (t+u)*erfc(t+u)*exp(2d0*t*(t+u)) - (t-u)*erfc(t-u)*exp(2d0*t*(t-u))
|
||||
ss = 0.d0
|
||||
|
||||
d = derfc(t+u)
|
||||
if (dabs(d) > 1.d-30) then
|
||||
ss = (t+u)*d*dexp(2d0*t*(t+u))
|
||||
endif
|
||||
|
||||
d = derfc(t-u)
|
||||
if (dabs(d) > 1.d-30) then
|
||||
ss -= (t-u)*d*dexp(2d0*t*(t-u))
|
||||
endif
|
||||
|
||||
! (p|s)
|
||||
ps = (exp(t**2d0-u**2d0)*(-4d0*t+sqrt(pi)*(exp((t-u)**2d0)*(1d0+2d0*t*(t-u))*erfc(t-u) &
|
||||
+ exp((t+u)**2d0)*(1d0+2d0*t*(t+u))*erfc(t+u))))/sqrt(pi)
|
||||
ps = 0.d0
|
||||
if (t*t-u*u > 300.d0) then
|
||||
et2 = huge(1.0)
|
||||
else
|
||||
et2 = dexp(t*t-u*u)
|
||||
endif
|
||||
if (et2 /= 0.d0) then
|
||||
d = derfc(t-u)
|
||||
if (d /= 0.d0) then
|
||||
ps += dexp((t-u)**2)*(1d0+2d0*t*(t-u))*d
|
||||
endif
|
||||
d = derfc(t+u)
|
||||
if (d /= 0.d0) then
|
||||
ps += dexp((t+u)**2)*(1d0+2d0*t*(t+u))*d
|
||||
endif
|
||||
ps *= dsqrt(pi)
|
||||
ps -= 4d0*t
|
||||
ps *= et2/dsqrt(pi)
|
||||
endif
|
||||
|
||||
! (d|s)
|
||||
ds = 4d0*exp(2d0*t*(t-u))*t*(-((1d0+t**2d0-t*u)*erfc(t-u))+exp(4d0*t*u)*(1d0+t*(t+u))*erfc(t+u))
|
||||
! ds = 4d0*dexp(2d0*t*(t-u))*t*(-((1d0+t**2-t*u)*derfc(t-u))+dexp(4d0*t*u)*(1d0+t*(t+u))*derfc(t+u))
|
||||
ds = 0.d0
|
||||
d = derfc(t+u)
|
||||
if (d /= 0.d0) then
|
||||
ds = dexp(4d0*t*u)*(1d0+t*(t+u))*d
|
||||
endif
|
||||
d = derfc(t-u)
|
||||
if (d /= 0.d0) then
|
||||
ds -= (1d0+t*t-t*u)*d
|
||||
endif
|
||||
|
||||
if ( dabs(ds) > 1.d-100) then
|
||||
ds *= 4d0*dexp(2d0*t*(t-u))*t
|
||||
endif
|
||||
|
||||
! backward scaling
|
||||
ds = 3d0*ss/u**5d0 - 3d0*ps/u**4d0 + ds/u**3d0
|
||||
ps = ps/u**2d0-ss/u**3d0
|
||||
ps = ps/u**2-ss/u**3d0
|
||||
ss = ss/u
|
||||
|
||||
else
|
||||
|
||||
! concentric case
|
||||
ss = 2d0*exp(t**2d0)*((-2d0*t)/sqrt(pi)+exp(t**2d0)*(1d0+2d0*t**2d0)*erfc(t))
|
||||
ps = (8d0*exp(t**2d0)*t*(-2d0*(1d0+t**2d0)+exp(t**2d0)*sqrt(pi)*t*(3d0+2d0*t**2d0)*erfc(t)))/(3d0*sqrt(pi))
|
||||
d = derfc(t)
|
||||
if (d /= 0.d0) then
|
||||
et2 = dexp(t*t)
|
||||
ss = 2d0*et2*((-2d0*t)/dsqrt(pi)+et2*(1d0+2d0*t*t)*d)
|
||||
ps = (8d0*et2*t*(-2d0*(1d0+t*t)+et2*dsqrt(pi)*t*(3d0+2d0*t*t)*d))/(3d0*dsqrt(pi))
|
||||
else
|
||||
ss = 0.d0
|
||||
ps = 0.d0
|
||||
endif
|
||||
|
||||
endif
|
||||
|
||||
k = t**3d0*exp(-t**2d0)*4d0*pi/expSla**(3d0/2d0)
|
||||
k = t**3d0*dexp(-t*t)*4d0*pi/expSla**(3d0/2d0)
|
||||
|
||||
! (s|s)
|
||||
ss = k*ss
|
||||
@ -76,9 +125,134 @@ subroutine GauSlaOverlap(expGau,cGau,aGau,expSla,cSla,result)
|
||||
! (d|s)
|
||||
ds = k*ds
|
||||
|
||||
dxxs = (2d0*ss+ps)/(4d0*expGau) + AxBx**2d0*ds
|
||||
dyys = (2d0*ss+ps)/(4d0*expGau) + AyBy**2d0*ds
|
||||
dzzs = (2d0*ss+ps)/(4d0*expGau) + AzBz**2d0*ds
|
||||
dxxs = (2d0*ss+ps)/(4d0*expGau) + AxBx**2*ds
|
||||
dyys = (2d0*ss+ps)/(4d0*expGau) + AyBy**2*ds
|
||||
dzzs = (2d0*ss+ps)/(4d0*expGau) + AzBz**2*ds
|
||||
|
||||
dxys = AxBx*AyBy*ds
|
||||
dxzs = AxBx*AzBz*ds
|
||||
dyzs = AyBy*AzBz*ds
|
||||
|
||||
select case (sum(aGau))
|
||||
case (0)
|
||||
result = ss
|
||||
|
||||
case (1)
|
||||
if (aGau(1) == 1) then
|
||||
result = pxs
|
||||
else if (aGau(2) == 1) then
|
||||
result = pys
|
||||
else if (aGau(3) == 1) then
|
||||
result = pzs
|
||||
endif
|
||||
|
||||
case (2)
|
||||
if (aGau(1) == 2) then
|
||||
result = dxxs
|
||||
else if (aGau(2) == 2) then
|
||||
result = dyys
|
||||
else if (aGau(3) == 2) then
|
||||
result = dzzs
|
||||
else if (aGau(1)+aGau(2) == 2) then
|
||||
result = dxys
|
||||
else if (aGau(1)+aGau(3) == 2) then
|
||||
result = dxzs
|
||||
else if (aGau(2)+aGau(3) == 2) then
|
||||
result = dyzs
|
||||
endif
|
||||
|
||||
case default
|
||||
stop 'GauSlaOverlap not implemented'
|
||||
|
||||
end select
|
||||
|
||||
end
|
||||
!*****************************************************************************
|
||||
|
||||
!*****************************************************************************
|
||||
subroutine GauSlaKinetic(expGau,cGau,aGau,expSla,cSla,result)
|
||||
|
||||
implicit none
|
||||
|
||||
BEGIN_DOC
|
||||
! Compute the kinetic energy integral between a Gaussian function
|
||||
! with arbitrary angular momemtum and a s-type Slater function
|
||||
END_DOC
|
||||
|
||||
! Input variables
|
||||
double precision,intent(in) :: expGau,expSla
|
||||
double precision,intent(in) :: cGau(3),cSla(3)
|
||||
integer,intent(in) :: aGau(3)
|
||||
double precision,intent(out) :: result
|
||||
|
||||
! Final value of the integrals
|
||||
double precision :: ss,ps,ds
|
||||
double precision :: pxs,pys,pzs
|
||||
double precision :: dxxs,dyys,dzzs,dxys,dxzs,dyzs
|
||||
|
||||
double precision :: pi,E,AB,AxBx,AyBy,AzBz,t,u,k
|
||||
|
||||
pi = 4d0*atan(1d0)
|
||||
|
||||
! calculate the length AB between the two centers
|
||||
|
||||
AB = (cGau(1)-cSla(1))**2 + (cGau(2)-cSla(2))**2 + (cGau(3)-cSla(3))**2
|
||||
AB = dsqrt(AB)
|
||||
|
||||
AxBx = (cGau(1)-cSla(1))/2d0
|
||||
AyBy = (cGau(2)-cSla(2))/2d0
|
||||
AzBz = (cGau(3)-cSla(3))/2d0
|
||||
|
||||
! intermediate variables
|
||||
|
||||
t = expSla*dsqrt(0.25d0/expGau)
|
||||
u = dsqrt(expGau)*AB
|
||||
|
||||
if(AB > 0d0) then
|
||||
|
||||
! (s|s)
|
||||
ss = (1d0+t*(t-u))*derfc(t-u)*dexp(2d0*t*(t-u)) - (1d0+t*(t+u))*derfc(t+u)*dexp(2d0*t*(t+u))
|
||||
|
||||
! (p|s)
|
||||
ps = (dexp(t**2-2d0*t*u-u**2)*(4d0*dexp(2d0*t*u)*(1d0+t**2) &
|
||||
+ dsqrt(pi)*t*(-(dexp(t**2+u**2)*(3d0+2d0*t*(t-u))*derfc(t-u)) &
|
||||
- dexp(2d0*t*u+(t+u)**2)*(3d0+2d0*t*(t+u))*derfc(t+u))))/dsqrt(pi)
|
||||
|
||||
! (d|s)
|
||||
ds = (-8d0*dexp(t**2-u**2)*u+4d0*dexp(2d0*t*(t-u))*dsqrt(pi)*t**2*((2d0+t**2-t*u)*derfc(t-u) &
|
||||
- dexp(4d0*t*u)*(2d0+t*(t+u))*derfc(t+u)))/dsqrt(pi)
|
||||
|
||||
! backward scaling
|
||||
ds = 3d0*ss/u**5d0 - 3d0*ps/u**4d0 + ds/u**3d0
|
||||
ps = ps/u**2-ss/u**3d0
|
||||
ss = ss/u
|
||||
|
||||
else
|
||||
|
||||
! concentric case
|
||||
ss = (4d0*dexp(t**2)*(1d0+t**2))/dsqrt(pi)-2d0*dexp(2d0*t**2)*t*(3d0+2d0*t**2)*derfc(t)
|
||||
ps = (8d0*dexp(t**2)*(-1d0+4d0*t**2+2d0*t**4d0-dexp(t**2)*dsqrt(pi)*t**3d0*(5d0+2d0*t**2)*derfc(t)))/(3d0*dsqrt(pi))
|
||||
|
||||
endif
|
||||
|
||||
k = expSla*dsqrt(expGau)*t**3d0*dexp(-t*t)*4d0*pi/expSla**(3d0/2d0)
|
||||
|
||||
! (s|s)
|
||||
ss = k*ss
|
||||
|
||||
! (p|s)
|
||||
ps = k*ps
|
||||
|
||||
pxs = AxBx*ps
|
||||
pys = AyBy*ps
|
||||
pzs = AzBz*ps
|
||||
|
||||
! (d|s)
|
||||
ds = k*ds
|
||||
|
||||
dxxs = (2d0*ss+ps)/(4d0*expGau) + AxBx**2*ds
|
||||
dyys = (2d0*ss+ps)/(4d0*expGau) + AyBy**2*ds
|
||||
dzzs = (2d0*ss+ps)/(4d0*expGau) + AzBz**2*ds
|
||||
|
||||
dxys = AxBx*AyBy*ds
|
||||
dxzs = AxBx*AzBz*ds
|
||||
@ -121,108 +295,9 @@ end
|
||||
!*****************************************************************************
|
||||
|
||||
|
||||
!*****************************************************************************
|
||||
subroutine GauSlaKinetic(expGau,cGau,aGau,expSla,cSla)
|
||||
|
||||
implicit none
|
||||
|
||||
BEGIN_DOC
|
||||
! Compute the kinetic energy integral between a Gaussian function
|
||||
! with arbitrary angular momemtum and a s-type Slater function
|
||||
END_DOC
|
||||
|
||||
! Input variables
|
||||
double precision,intent(in) :: expGau,expSla
|
||||
double precision,intent(in) :: cGau(3),cSla(3)
|
||||
integer,intent(in) :: aGau(3)
|
||||
|
||||
! Final value of the integrals
|
||||
double precision :: ss,ps,ds
|
||||
double precision :: pxs,pys,pzs
|
||||
double precision :: dxxs,dyys,dzzs,dxys,dxzs,dyzs
|
||||
|
||||
double precision :: pi,E,AB,AxBx,AyBy,AzBz,t,u,k
|
||||
|
||||
pi = 4d0*atan(1d0)
|
||||
|
||||
! calculate the length AB between the two centers
|
||||
|
||||
AB = (cGau(1)-cSla(1))**2d0 + (cGau(2)-cSla(2))**2d0 + (cGau(3)-cSla(3))**2d0
|
||||
AB = sqrt(AB)
|
||||
|
||||
AxBx = (cGau(1)-cSla(1))/2d0
|
||||
AyBy = (cGau(2)-cSla(2))/2d0
|
||||
AzBz = (cGau(3)-cSla(3))/2d0
|
||||
|
||||
! intermediate variables
|
||||
|
||||
t = expSla*sqrt(0.25d0/expGau)
|
||||
u = sqrt(expGau)*AB
|
||||
|
||||
if(AB > 0d0) then
|
||||
|
||||
! (s|s)
|
||||
ss = (1d0+t*(t-u))*erfc(t-u)*exp(2d0*t*(t-u)) - (1d0+t*(t+u))*erfc(t+u)*exp(2d0*t*(t+u))
|
||||
|
||||
! (p|s)
|
||||
ps = (exp(t**2d0-2d0*t*u-u**2d0)*(4d0*exp(2d0*t*u)*(1d0+t**2d0) &
|
||||
+ sqrt(pi)*t*(-(exp(t**2d0+u**2d0)*(3d0+2d0*t*(t-u))*erfc(t-u)) &
|
||||
- exp(2d0*t*u+(t+u)**2d0)*(3d0+2d0*t*(t+u))*erfc(t+u))))/sqrt(pi)
|
||||
|
||||
! (d|s)
|
||||
ds = (-8d0*exp(t**2d0-u**2d0)*u+4d0*exp(2d0*t*(t-u))*sqrt(pi)*t**2d0*((2d0+t**2d0-t*u)*erfc(t-u) &
|
||||
- exp(4d0*t*u)*(2d0+t*(t+u))*erfc(t+u)))/sqrt(pi)
|
||||
|
||||
! backward scaling
|
||||
ds = 3d0*ss/u**5d0 - 3d0*ps/u**4d0 + ds/u**3d0
|
||||
ps = ps/u**2d0-ss/u**3d0
|
||||
ss = ss/u
|
||||
|
||||
else
|
||||
|
||||
! concentric case
|
||||
ss = (4d0*exp(t**2d0)*(1d0+t**2d0))/sqrt(pi)-2d0*exp(2d0*t**2d0)*t*(3d0+2d0*t**2d0)*erfc(t)
|
||||
ps = (8d0*exp(t**2d0)*(-1d0+4d0*t**2d0+2d0*t**4d0-exp(t**2)*sqrt(pi)*t**3d0*(5d0+2d0*t**2d0)*erfc(t)))/(3d0*sqrt(pi))
|
||||
|
||||
endif
|
||||
|
||||
k = expSla*sqrt(expGau)*t**3d0*exp(-t**2d0)*4d0*pi/expSla**(3d0/2d0)
|
||||
|
||||
! (s|s)
|
||||
ss = k*ss
|
||||
|
||||
! (p|s)
|
||||
ps = k*ps
|
||||
|
||||
pxs = AxBx*ps
|
||||
pys = AyBy*ps
|
||||
pzs = AzBz*ps
|
||||
|
||||
! (d|s)
|
||||
ds = k*ds
|
||||
|
||||
dxxs = (2d0*ss+ps)/(4d0*expGau) + AxBx**2d0*ds
|
||||
dyys = (2d0*ss+ps)/(4d0*expGau) + AyBy**2d0*ds
|
||||
dzzs = (2d0*ss+ps)/(4d0*expGau) + AzBz**2d0*ds
|
||||
|
||||
dxys = AxBx*AyBy*ds
|
||||
dxzs = AxBx*AzBz*ds
|
||||
dyzs = AyBy*AzBz*ds
|
||||
|
||||
! Print result
|
||||
write(*,'(A12,F16.10)') &
|
||||
'(s|T|s) = ',ss
|
||||
write(*,'(A12,F16.10,3X,A12,F16.10,3X,A12,F16.10)') &
|
||||
'(px|T|s) = ',pxs,'(py|T|s) = ',pys,'(pz|T|s) = ',pzs
|
||||
write(*,'(A12,F16.10,3X,A12,F16.10,3X,A12,F16.10,3X,A12,F16.10,3X,A12,F16.10,3X,A12,F16.10)') &
|
||||
'(dx2|T|s) = ',dxxs,'(dy2|T|s) = ',dyys,'(dz2|T|s) = ',dzzs,'(dxy|T|s) = ',dxys,'(dxz|T|s) = ',dxzs,'(dyz|T|s) = ',dyzs
|
||||
|
||||
end
|
||||
!*****************************************************************************
|
||||
|
||||
|
||||
!*****************************************************************************
|
||||
subroutine GauSlaNuclear(expGau,cGau,aGau,expSla,cSla,ZNuc,cNuc)
|
||||
subroutine GauSlaNuclear(expGau,cGau,aGau,expSla,cSla,ZNuc,cNuc,result)
|
||||
|
||||
implicit none
|
||||
|
||||
@ -237,6 +312,7 @@ subroutine GauSlaNuclear(expGau,cGau,aGau,expSla,cSla,ZNuc,cNuc)
|
||||
integer,intent(in) :: aGau(3)
|
||||
double precision,intent(in) :: cNuc(3)
|
||||
double precision,intent(in) :: ZNuc
|
||||
double precision,intent(out) :: result
|
||||
|
||||
! Final value of the overlap integral
|
||||
double precision :: ss,ps,ds,fs
|
||||
@ -249,29 +325,31 @@ subroutine GauSlaNuclear(expGau,cGau,aGau,expSla,cSla,ZNuc,cNuc)
|
||||
|
||||
! calculate the length AB between the two centers
|
||||
|
||||
AB = (cGau(1)-cSla(1))**2d0 + (cGau(2)-cSla(2))**2d0 + (cGau(3)-cSla(3))**2d0
|
||||
AB = sqrt(AB)
|
||||
AB = (cGau(1)-cSla(1))**2 + (cGau(2)-cSla(2))**2 + (cGau(3)-cSla(3))**2
|
||||
AB = dsqrt(AB)
|
||||
|
||||
! intermediate variables
|
||||
|
||||
x = sqrt(expSla**2d0/(4d0*expGau))
|
||||
y = sqrt(expGau)*AB
|
||||
x = dsqrt(expSla**2/(4d0*expGau))
|
||||
y = dsqrt(expGau)*AB
|
||||
|
||||
if(AB > 0d0) then
|
||||
ss = (1d0+x*(x+y))*erfc(x+y)*exp(2d0*x*(x+y)) - (1d0+x*(x-y))*erfc(x-y)*exp(2d0*x*(x-y))
|
||||
ss = (1d0+x*(x+y))*derfc(x+y)*dexp(2d0*x*(x+y)) - (1d0+x*(x-y))*derfc(x-y)*dexp(2d0*x*(x-y))
|
||||
ss = ss/y
|
||||
else
|
||||
ss = (4d0*E**x**2d0*(1d0+x**2d0))/sqrt(Pi)-2d0*E**(2d0*x**2d0)*x*(3d0+2d0*x**2d0)*Erfc(x)
|
||||
ss = (4d0*E**x**2*(1d0+x**2))/dsqrt(Pi)-2d0*E**(2d0*x**2)*x*(3d0+2d0*x**2)*dErfc(x)
|
||||
endif
|
||||
|
||||
k = expSla*sqrt(expGau)*x**3d0*exp(-x**2)*4d0*pi/expSla**(3d0/2d0)
|
||||
k = expSla*dsqrt(expGau)*x**3d0*dexp(-x*x)*4d0*pi/expSla**(3d0/2d0)
|
||||
ss = k*ss
|
||||
|
||||
! Print result
|
||||
write(*,*) ss
|
||||
result = 0.d0
|
||||
|
||||
end
|
||||
!*****************************************************************************
|
||||
|
||||
double precision function BoysF0(t)
|
||||
implicit none
|
||||
double precision, intent(in) :: t
|
||||
@ -280,7 +358,7 @@ double precision function BoysF0(t)
|
||||
pi = 4d0*atan(1d0)
|
||||
|
||||
if(t > 0d0) then
|
||||
BoysF0 = 0.5d0*sqrt(pi/t)*erf(sqrt(t))
|
||||
BoysF0 = 0.5d0*dsqrt(pi/t)*derf(dsqrt(t))
|
||||
else
|
||||
BoysF0 = 1d0
|
||||
endif
|
||||
@ -288,8 +366,81 @@ double precision function BoysF0(t)
|
||||
end
|
||||
!*****************************************************************************
|
||||
|
||||
!TODO
|
||||
subroutine GauSlaOverlap_write(expGau,cGau,aGau,expSla,cSla,result,iunit)
|
||||
implicit none
|
||||
double precision,intent(in) :: expGau,expSla
|
||||
double precision,intent(in) :: cGau(3),cSla(3)
|
||||
integer,intent(in) :: aGau(3)
|
||||
integer,intent(in) :: iunit
|
||||
double precision,intent(out) :: result
|
||||
write(iunit, *) &
|
||||
'SDrSla[ {',expGau,',{',cGau(1),',',cGau(2),',',cGau(3),'},{',aGau(1),',',aGau(2),',',aGau(3),'} },{', expSla,', {',cSla(1),',',cSla(2),',',cSla(3),'} } ],'
|
||||
result = 0.d0
|
||||
end
|
||||
|
||||
BEGIN_PROVIDER [ double precision, GauSlaOverlap_matrix, (ao_num, nucl_num) ]
|
||||
subroutine GauSlaOverlap_read(expGau,cGau,aGau,expSla,cSla,result,iunit)
|
||||
implicit none
|
||||
double precision,intent(in) :: expGau,expSla
|
||||
double precision,intent(in) :: cGau(3),cSla(3)
|
||||
integer,intent(in) :: aGau(3)
|
||||
integer,intent(in) :: iunit
|
||||
double precision,intent(out) :: result
|
||||
read(iunit, *) result
|
||||
end
|
||||
|
||||
subroutine GauSlaKinetic_write(expGau,cGau,aGau,expSla,cSla,result,iunit)
|
||||
implicit none
|
||||
double precision,intent(in) :: expGau,expSla
|
||||
double precision,intent(in) :: cGau(3),cSla(3)
|
||||
integer,intent(in) :: aGau(3)
|
||||
integer,intent(in) :: iunit
|
||||
double precision,intent(out) :: result
|
||||
write(iunit, *) &
|
||||
'TDrSla[ {',expGau,',{',cGau(1),',',cGau(2),',',cGau(3),'},{',aGau(1),',',aGau(2),',',aGau(3),'} },{', expSla,',{',cSla(1),',',cSla(2),',',cSla(3),'} } ],'
|
||||
result = 0.d0
|
||||
end
|
||||
|
||||
subroutine GauSlaKinetic_read(expGau,cGau,aGau,expSla,cSla,result,iunit)
|
||||
implicit none
|
||||
double precision,intent(in) :: expGau,expSla
|
||||
double precision,intent(in) :: cGau(3),cSla(3)
|
||||
integer,intent(in) :: aGau(3)
|
||||
integer,intent(in) :: iunit
|
||||
double precision,intent(out) :: result
|
||||
read(iunit, *) result
|
||||
end
|
||||
|
||||
subroutine GauSlaNuclear_write(expGau,cGau,aGau,expSla,cSla,ZNuc,cNuc,result,iunit)
|
||||
implicit none
|
||||
double precision,intent(in) :: expGau,expSla
|
||||
double precision,intent(in) :: cGau(3),cSla(3)
|
||||
integer,intent(in) :: aGau(3)
|
||||
double precision,intent(in) :: cNuc(3)
|
||||
double precision,intent(in) :: ZNuc
|
||||
integer,intent(in) :: iunit
|
||||
double precision,intent(out) :: result
|
||||
write(iunit, *) &
|
||||
'VDrSla[ {',expGau,',{',cGau(1),',',cGau(2),',',cGau(3),'},{',aGau(1),',',aGau(2),',',aGau(3),'} },{ ', expSla,',{',cSla(1),',',cSla(2),',',cSla(3),'} }, {', ZNuc, ',{', cNuc(1),',', cNuc(2),',', cNuc(3), '} } ],'
|
||||
result = 0.d0
|
||||
end
|
||||
|
||||
subroutine GauSlaNuclear_read(expGau,cGau,aGau,expSla,cSla,ZNuc,cNuc,result,iunit)
|
||||
implicit none
|
||||
double precision,intent(in) :: expGau,expSla
|
||||
double precision,intent(in) :: cGau(3),cSla(3)
|
||||
integer,intent(in) :: aGau(3)
|
||||
double precision,intent(in) :: cNuc(3)
|
||||
double precision,intent(in) :: ZNuc
|
||||
integer,intent(in) :: iunit
|
||||
double precision,intent(out) :: result
|
||||
read(iunit, *) result
|
||||
end
|
||||
!TODO
|
||||
|
||||
BEGIN_TEMPLATE
|
||||
|
||||
BEGIN_PROVIDER [ double precision, GauSla$X_matrix, (ao_num, nucl_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! <Gaussian | Slater> overlap matrix
|
||||
@ -300,6 +451,22 @@ BEGIN_PROVIDER [ double precision, GauSlaOverlap_matrix, (ao_num, nucl_num) ]
|
||||
double precision :: expSla, res, expGau
|
||||
integer :: aGau(3)
|
||||
|
||||
!TODO
|
||||
logical :: read
|
||||
integer :: iunit
|
||||
integer :: getunitandopen
|
||||
|
||||
inquire(FILE=trim(ezfio_filename)//'/work/GauSla$X.dat',EXIST=read)
|
||||
if (read) then
|
||||
print *, 'READ $X'
|
||||
iunit = getunitandopen(trim(ezfio_filename)//'/work/GauSla$X.dat','r')
|
||||
else
|
||||
print *, 'WRITE $X'
|
||||
iunit = getunitandopen(trim(ezfio_filename)//'/work/GauSla$X.inp','w')
|
||||
write(iunit,*) '{'
|
||||
endif
|
||||
!TODO
|
||||
|
||||
do k=1,nucl_num
|
||||
cSla(1:3) = nucl_coord_transp(1:3,k)
|
||||
expSla = slater_expo(k)
|
||||
@ -307,28 +474,151 @@ BEGIN_PROVIDER [ double precision, GauSlaOverlap_matrix, (ao_num, nucl_num) ]
|
||||
do i=1,ao_num
|
||||
cGau(1:3) = nucl_coord_transp(1:3, ao_nucl(i))
|
||||
aGau(1:3) = ao_power(i,1:3)
|
||||
GauSlaOverlap_matrix(i,k) = 0.d0
|
||||
GauSla$X_matrix(i,k) = 0.d0
|
||||
|
||||
do j=1,ao_prim_num(i)
|
||||
expGau = ao_expo_ordered_transp(j,i)
|
||||
call GauSlaOverlap(expGau,cGau,aGau,expSla,cSla,res)
|
||||
GauSlaOverlap_matrix(i,k) += ao_coef_normalized_ordered_transp(j,i) * res
|
||||
! call GauSla$X(expGau,cGau,aGau,expSla,cSla,res)
|
||||
if (read) then
|
||||
call GauSla$X_read(expGau,cGau,aGau,expSla,cSla,res,iunit)
|
||||
else
|
||||
call GauSla$X_write(expGau,cGau,aGau,expSla,cSla,res,iunit)
|
||||
endif
|
||||
GauSla$X_matrix(i,k) += ao_coef_normalized_ordered_transp(j,i) * res
|
||||
enddo
|
||||
|
||||
enddo
|
||||
|
||||
enddo
|
||||
if (.not.read) then
|
||||
write(iunit,*) '0.}'
|
||||
endif
|
||||
close(iunit)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, MOSlaOverlap_matrix, (mo_tot_num, nucl_num) ]
|
||||
BEGIN_PROVIDER [ double precision, MOSla$X_matrix, (mo_tot_num, nucl_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! <MO | Slater>
|
||||
END_DOC
|
||||
call dgemm('N','N',mo_tot_num,nucl_num,ao_num,1.d0, &
|
||||
mo_coef_transp, size(mo_coef_transp,1), &
|
||||
GauSlaOverlap_matrix, size(GauSlaOverlap_matrix,1), &
|
||||
0.d0, MOSlaOverlap_matrix, size(MOSlaOverlap_matrix,1))
|
||||
GauSla$X_matrix, size(GauSla$X_matrix,1), &
|
||||
0.d0, MOSla$X_matrix, size(MOSla$X_matrix,1))
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, AO_orthoSla$X_matrix, (ao_num, nucl_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! <AO_ortho | Slater>
|
||||
END_DOC
|
||||
call dgemm('T','N',ao_num,nucl_num,ao_num,1.d0, &
|
||||
ao_ortho_canonical_coef, size(ao_ortho_canonical_coef,1), &
|
||||
GauSla$X_matrix, size(GauSla$X_matrix,1), &
|
||||
0.d0, AO_orthoSla$X_matrix, size(AO_orthoSla$X_matrix,1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
SUBST [ X ]
|
||||
|
||||
Overlap ;;
|
||||
Kinetic ;;
|
||||
|
||||
END_TEMPLATE
|
||||
|
||||
BEGIN_PROVIDER [ double precision, GauSlaNuclear_matrix, (ao_num, nucl_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! <Gaussian | Slater> overlap matrix
|
||||
END_DOC
|
||||
integer :: i,j,k,A
|
||||
double precision :: cGau(3)
|
||||
double precision :: cSla(3)
|
||||
double precision :: expSla, res, expGau, Znuc, cNuc(3)
|
||||
integer :: aGau(3)
|
||||
|
||||
!TODO
|
||||
logical :: read
|
||||
integer :: iunit
|
||||
integer :: getunitandopen
|
||||
|
||||
inquire(FILE=trim(ezfio_filename)//'/work/GauSlaNuclear.dat',EXIST=read)
|
||||
if (read) then
|
||||
print *, 'READ Nuclear'
|
||||
iunit = getunitandopen(trim(ezfio_filename)//'/work/GauSlaNuclear.dat','r')
|
||||
else
|
||||
print *, 'WRITE Nuclear'
|
||||
iunit = getunitandopen(trim(ezfio_filename)//'/work/GauSlaNuclear.inp','w')
|
||||
write(iunit,*)'{'
|
||||
endif
|
||||
!TODO
|
||||
|
||||
do k=1,nucl_num
|
||||
cSla(1:3) = nucl_coord_transp(1:3,k)
|
||||
expSla = slater_expo(k)
|
||||
|
||||
do i=1,ao_num
|
||||
cGau(1:3) = nucl_coord_transp(1:3, ao_nucl(i))
|
||||
aGau(1:3) = ao_power(i,1:3)
|
||||
GauSlaNuclear_matrix(i,k) = 0.d0
|
||||
|
||||
do j=1,ao_prim_num(i)
|
||||
expGau = ao_expo_ordered_transp(j,i)
|
||||
do A=1,nucl_num
|
||||
cNuc(1:3) = nucl_coord_transp(1:3,A)
|
||||
Znuc = nucl_charge(A)
|
||||
! call GauSlaNuclear(expGau,cGau,aGau,expSla,cSla,Znuc,cNuc,res)
|
||||
if (read) then
|
||||
call GauSlaNuclear_read(expGau,cGau,aGau,expSla,cSla,Znuc,cNuc,res,iunit)
|
||||
else
|
||||
call GauSlaNuclear_write(expGau,cGau,aGau,expSla,cSla,Znuc,cNuc,res,iunit)
|
||||
endif
|
||||
GauSlaNuclear_matrix(i,k) += ao_coef_normalized_ordered_transp(j,i) * res
|
||||
enddo
|
||||
enddo
|
||||
|
||||
enddo
|
||||
|
||||
enddo
|
||||
if (.not.read) then
|
||||
write(iunit,*) '0.}'
|
||||
endif
|
||||
close(iunit)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, GauSlaH_matrix, (ao_num, nucl_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Core hamiltonian in AO basis
|
||||
END_DOC
|
||||
GauSlaH_matrix(1:ao_num,1:nucl_num) = &
|
||||
GauSlaKinetic_matrix(1:ao_num,1:nucl_num) + &
|
||||
GauSlaNuclear_matrix(1:ao_num,1:nucl_num)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, MOSlaNuclear_matrix, (mo_tot_num, nucl_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! <MO | Slater>
|
||||
END_DOC
|
||||
call dgemm('N','N',mo_tot_num,nucl_num,ao_num,1.d0, &
|
||||
mo_coef_transp, size(mo_coef_transp,1), &
|
||||
GauSlaNuclear_matrix, size(GauSlaNuclear_matrix,1), &
|
||||
0.d0, MOSlaNuclear_matrix, size(MOSlaNuclear_matrix,1))
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, AO_orthoSlaH_matrix, (ao_num, nucl_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! <AO ortho | Slater>
|
||||
END_DOC
|
||||
call dgemm('T','N',ao_num,nucl_num,ao_num,1.d0, &
|
||||
ao_ortho_canonical_coef, size(ao_ortho_canonical_coef,1), &
|
||||
GauSlaH_matrix, size(GauSlaH_matrix,1), &
|
||||
0.d0, AO_orthoSlaH_matrix, size(AO_orthoSlaH_matrix,1))
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -6,7 +6,9 @@ BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num_align,ao_num)]
|
||||
! ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital
|
||||
END_DOC
|
||||
integer :: i,j,k,l
|
||||
double precision :: tmp_matrix(ao_num_align,ao_num),accu
|
||||
double precision :: accu
|
||||
double precision, allocatable :: tmp_matrix(:,:)
|
||||
allocate (tmp_matrix(ao_num_align,ao_num))
|
||||
tmp_matrix(:,:) = 0.d0
|
||||
do j=1, ao_num
|
||||
tmp_matrix(j,j) = 1.d0
|
||||
@ -17,6 +19,7 @@ BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num_align,ao_num)]
|
||||
ao_ortho_lowdin_coef(j,i) = tmp_matrix(i,j)
|
||||
enddo
|
||||
enddo
|
||||
deallocate(tmp_matrix)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, ao_ortho_lowdin_overlap, (ao_num_align,ao_num)]
|
||||
|
||||
@ -82,6 +82,15 @@ END_PROVIDER
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, ao_ortho_canonical_coef_inv, (ao_num,ao_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! ao_ortho_canonical_coef^(-1)
|
||||
END_DOC
|
||||
call get_pseudo_inverse(ao_ortho_canonical_coef,ao_num,ao_num, &
|
||||
ao_ortho_canonical_coef_inv, size(ao_ortho_canonical_coef,1))
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, ao_ortho_canonical_coef, (ao_num_align,ao_num)]
|
||||
&BEGIN_PROVIDER [ integer, ao_ortho_canonical_num ]
|
||||
implicit none
|
||||
|
||||
@ -68,6 +68,18 @@ END_PROVIDER
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mo_coef_in_ao_ortho_basis, (ao_num_align, mo_tot_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! MO coefficients in orthogonalized AO basis
|
||||
END_DOC
|
||||
call dgemm('T','N',ao_num,mo_tot_num,ao_num,1.d0, &
|
||||
ao_ortho_canonical_coef_inv, size(ao_ortho_canonical_coef_inv,1),&
|
||||
mo_coef, size(mo_coef,1), 0.d0, &
|
||||
mo_coef_in_ao_ortho_basis, size(mo_coef_in_ao_ortho_basis,1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ character*(64), mo_label ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -257,3 +269,62 @@ subroutine mix_mo_jk(j,k)
|
||||
|
||||
end
|
||||
|
||||
subroutine ao_ortho_cano_to_ao(A_ao,LDA_ao,A,LDA)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Transform A from the AO basis to the orthogonal AO basis
|
||||
END_DOC
|
||||
integer, intent(in) :: LDA_ao,LDA
|
||||
double precision, intent(in) :: A_ao(LDA_ao,*)
|
||||
double precision, intent(out) :: A(LDA,*)
|
||||
double precision, allocatable :: T(:,:)
|
||||
|
||||
allocate ( T(ao_num_align,ao_num) )
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
|
||||
|
||||
call dgemm('T','N', ao_num, ao_num, ao_num, &
|
||||
1.d0, &
|
||||
ao_ortho_canonical_coef_inv, size(ao_ortho_canonical_coef_inv,1), &
|
||||
A_ao,LDA_ao, &
|
||||
0.d0, T, ao_num_align)
|
||||
|
||||
call dgemm('N','N', ao_num, ao_num, ao_num, 1.d0, &
|
||||
T, ao_num_align, &
|
||||
ao_ortho_canonical_coef_inv,size(ao_ortho_canonical_coef_inv,1),&
|
||||
0.d0, A, LDA)
|
||||
|
||||
deallocate(T)
|
||||
end
|
||||
|
||||
subroutine mo_to_ao_ortho_cano(A_mo,LDA_mo,A_ao,LDA_ao)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Transform A from the AO orthogonal basis to the AO basis
|
||||
END_DOC
|
||||
integer, intent(in) :: LDA_ao,LDA_mo
|
||||
double precision, intent(in) :: A_mo(LDA_mo)
|
||||
double precision, intent(out) :: A_ao(LDA_ao)
|
||||
double precision, allocatable :: T(:,:), SC(:,:)
|
||||
|
||||
allocate ( SC(ao_num_align,mo_tot_num) )
|
||||
allocate ( T(mo_tot_num_align,ao_num) )
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
|
||||
|
||||
call dgemm('N','N', ao_num, mo_tot_num, ao_num, &
|
||||
1.d0, ao_overlap,size(ao_overlap,1), &
|
||||
ao_ortho_canonical_coef, size(ao_ortho_canonical_coef,1), &
|
||||
0.d0, SC, ao_num_align)
|
||||
|
||||
call dgemm('N','T', mo_tot_num, ao_num, mo_tot_num, &
|
||||
1.d0, A_mo,LDA_mo, &
|
||||
SC, size(SC,1), &
|
||||
0.d0, T, mo_tot_num_align)
|
||||
|
||||
call dgemm('N','N', ao_num, ao_num, mo_tot_num, &
|
||||
1.d0, SC,size(SC,1), &
|
||||
T, mo_tot_num_align, &
|
||||
0.d0, A_ao, LDA_ao)
|
||||
|
||||
deallocate(T,SC)
|
||||
end
|
||||
|
||||
|
||||
@ -72,6 +72,8 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
|
||||
double precision, allocatable :: S_half(:,:)
|
||||
!DEC$ ATTRIBUTES ALIGN : 64 :: U, Vt, D
|
||||
integer :: info, i, j
|
||||
call ortho_lowdin(overlap,LDA,N,C,LDC,m)
|
||||
return
|
||||
|
||||
if (n < 2) then
|
||||
return
|
||||
@ -297,12 +299,12 @@ subroutine get_pseudo_inverse(A,m,n,C,LDA)
|
||||
allocate(work(lwork))
|
||||
call dgesvd('S','A', m, n, A_tmp, m,D,U,m,Vt,n,work,lwork,info)
|
||||
if (info /= 0) then
|
||||
print *, info, ': SVD failed'
|
||||
print *, info, ':: SVD failed'
|
||||
stop 1
|
||||
endif
|
||||
|
||||
do i=1,n
|
||||
if (abs(D(i)) > 1.d-6) then
|
||||
if (dabs(D(i)) > 1.d-6) then
|
||||
D(i) = 1.d0/D(i)
|
||||
else
|
||||
D(i) = 0.d0
|
||||
|
||||
Loading…
Reference in New Issue
Block a user