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EPLF MCSCF tested => OK !

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This commit is contained in:
Anthony Scemama 2010-06-09 15:10:14 +02:00
parent e0ce68a4b4
commit e2ba2c91ab
4 changed files with 49 additions and 31 deletions
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4
bin/to_ezfio.py
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@ -140,7 +140,7 @@ def write_ezfioFile(res,filename):
ezfio.mo_basis_mo_coef = MoMatrix
# Determinants
det_thr = 1.e-16
det_thr = 1.e-6
closed_mos = res.closed_mos
nactive = ezfio.get_mo_basis_mo_active_num()
dets_a = []
@ -166,7 +166,7 @@ def write_ezfioFile(res,filename):
if len(dets_a[0]) > 0:
for i in xrange(len(coef),0,-1):
i -= 1
if coef[i] == 0.:
if abs(coef[i]) < det_thr :
dets_a.pop(i)
dets_b.pop(i)
coef.pop(i)

30
src/density.irp.f
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@ -41,19 +41,28 @@ BEGIN_PROVIDER [ real, density_alpha_value_p ]
integer :: k,j,l, ik, il
real :: buffer
real :: phase
integer :: exc(4)
PROVIDE det
PROVIDE elec_alpha_num
do k=1,det_num
do l=1,det_num
phase = dble(det_exc(k,l,4))
if (det_exc(k,l,3) == 0) then
exc(1) = abs(det_exc(k,l,1))
exc(2) = abs(det_exc(k,l,2))
exc(3) = exc(1)+exc(2)
exc(4) = exc(1)*exc(2)
if (exc(4) /= 0) then
exc(4) = exc(4)/abs(exc(4))
endif
phase = dble(exc(4))
if (exc(3) == 0) then
buffer = 0.
do i=1,elec_alpha_num-mo_closed_num
buffer += mo_value_p(det(i,k,1))*mo_value_p(det(i,l,1))
enddo
density_alpha_value_p += phase*det_coef(k)*det_coef(l)*buffer
else if ( (det_exc(k,l,3) == 1).and.(det_exc(k,l,1) == 1) ) then
else if ( (exc(3) == 1).and.(exc(1) == 1) ) then
call get_single_excitation(k,l,ik,il,1)
buffer = mo_value_p(ik)*mo_value_p(il)
density_alpha_value_p += phase*det_coef(k)*det_coef(l)*buffer
@ -80,18 +89,27 @@ BEGIN_PROVIDER [ real, density_beta_value_p ]
integer :: k,j,l, ik, il
real :: buffer
real :: phase
integer :: exc(4)
PROVIDE det
PROVIDE elec_beta_num
do k=1,det_num
do l=1,det_num
phase = dble(det_exc(k,l,4))
if (det_exc(k,l,3) == 0) then
exc(1) = abs(det_exc(k,l,1))
exc(2) = abs(det_exc(k,l,2))
exc(3) = exc(1)+exc(2)
exc(4) = exc(1)*exc(2)
if (exc(4) /= 0) then
exc(4) = exc(4)/abs(exc(4))
endif
phase = dble(exc(4))
if (exc(3) == 0) then
buffer = 0.
do i=1,elec_beta_num-mo_closed_num
buffer += mo_value_p(det(i,k,2))*mo_value_p(det(i,l,2))
enddo
density_beta_value_p += phase*det_coef(k)*det_coef(l)*buffer
else if ( (det_exc(k,l,3) == 1).and.(det_exc(k,l,2) == 1) ) then
else if ( (exc(3) == 1).and.(exc(2) == 1) ) then
call get_single_excitation(k,l,ik,il,2)
buffer = mo_value_p(ik)*mo_value_p(il)
density_beta_value_p += phase*det_coef(k)*det_coef(l)*buffer

18
src/det.irp.f
View File

@ -33,10 +33,11 @@ BEGIN_PROVIDER [ integer, det, (elec_alpha_num-mo_closed_num,det_num,2) ]
END_PROVIDER
BEGIN_PROVIDER [ integer, det_exc, (det_num, det_num, 4) ]
BEGIN_PROVIDER [ integer, det_exc, (det_num, det_num, 2) ]
implicit none
BEGIN_DOC
! Degree of excitation between two determinants. Indices are alpha, beta, alpha+beta, phase
! Degree of excitation between two determinants. Indices are alpha, beta
! The sign is the phase factor
END_DOC
integer :: p
@ -71,17 +72,9 @@ BEGIN_PROVIDER [ integer, det_exc, (det_num, det_num, 4) ]
enddo
do l=1,det_num
det_exc(l,l,3) = 0
do k=l+1,det_num
det_exc(k,l,3) = det_exc(k,l,1) + det_exc(k,l,2)
enddo
enddo
! Phase
do l=1,det_num
det_exc(l,l,4) = 1
do k=l+1,det_num
integer :: nperm
nperm = 0
@ -106,13 +99,12 @@ BEGIN_PROVIDER [ integer, det_exc, (det_num, det_num, 4) ]
nperm += 1
endif
enddo
det_exc(k,l,p) *= (1-2*mod( nperm, 2 ))
enddo
det_exc(k,l,4) = 1-2*mod( nperm, 2 )
enddo
enddo
do p=1,4
do p=1,2
do l=1,det_num
do k=1,l-1
det_exc(k,l,p) = det_exc(l,k,p)

28
src/eplf_function.irp.f
View File

@ -4,10 +4,10 @@ BEGIN_PROVIDER [ real, eplf_gamma ]
! Value of the gaussian for the EPLF
END_DOC
include 'constants.F'
real :: eps
real :: eps, N
N = 0.1
eps = -real(dlog(tiny(1.d0)))
real :: N
eplf_gamma = (4./3.*pi*density_value_p)**(2./3.) * eps
eplf_gamma = (4./3.*pi*density_value_p/N)**(2./3.) * eps
!eplf_gamma = 1.e10
!eplf_gamma = 1.e5
END_PROVIDER
@ -94,7 +94,7 @@ END_PROVIDER
integer :: k,l,m,n,p,p2
integer :: ik,il,jk,jl
double precision :: phase,dtemp(2)
integer :: exc
integer :: exc(4)
PROVIDE det
PROVIDE elec_num_2
@ -102,13 +102,21 @@ END_PROVIDER
do k=1,det_num
do l=1,det_num
exc = det_exc(k,l,3)
exc(1) = abs(det_exc(k,l,1))
exc(2) = abs(det_exc(k,l,2))
exc(3) = exc(1)+exc(2)
exc(4) = det_exc(k,l,1)*det_exc(k,l,2)
if (exc(4) /= 0) then
exc(4) = exc(4)/abs(exc(4))
else
exc(4) = 1
endif
dtemp(1) = 0.d0
dtemp(2) = 0.d0
do p=1,2
p2 = 1+mod(p,2)
if ( exc == 0 ) then
if ( exc(3) == 0 ) then
! Closed-open shell interactions
do j=1,mo_closed_num
do n=1,elec_num_2(p)-mo_closed_num
@ -151,7 +159,7 @@ END_PROVIDER
enddo
enddo
else if ( (exc == 1).and.(det_exc(k,l,p) == 1) ) then
else if ( (exc(3) == 1).and.(exc(p) == 1) ) then
! Sum over only the sigma-sigma interactions involving the excitation
call get_single_excitation(k,l,ik,il,p)
@ -186,7 +194,7 @@ END_PROVIDER
dtemp(2) += mo_value_p(ik)*mo_value_p(il)*mo_eplf_integral_matrix(jk,jl)
enddo
else if ( (exc == 2).and.(det_exc(k,l,p) == 2) ) then
else if ( (exc(3) == 2).and.(exc(p) == 2) ) then
! Consider only the double excitations of same-spin electrons
call get_double_excitation(k,l,ik,il,jk,jl,p)
@ -195,7 +203,7 @@ END_PROVIDER
mo_value_p(il)*mo_eplf_integral_matrix(jk,jl) - &
mo_value_p(jl)*mo_eplf_integral_matrix(jk,il) )
else if ( (exc == 2).and.(det_exc(k,l,p) == 1) ) then
else if ( (exc(3) == 2).and.(exc(p) == 1) ) then
! Consider only the double excitations of opposite-spin electrons
call get_single_excitation(k,l,ik,il,p)
@ -206,7 +214,7 @@ END_PROVIDER
endif
enddo
phase = dble(det_exc(k,l,4))
phase = dble(exc(4))
eplf_up_up += phase * det_coef(k)*det_coef(l) * dtemp(1)
eplf_up_dn += phase * det_coef(k)*det_coef(l) * dtemp(2)