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mirror of https://gitlab.com/scemama/qmcchem.git synced 2024-06-13 16:55:17 +02:00

DMC dressing

This commit is contained in:
Anthony Scemama 2021-08-24 17:45:47 +02:00
parent f4b4f62618
commit bbb67f88b5
4 changed files with 45 additions and 23 deletions

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@ -9,6 +9,7 @@ mkdir -p Downloads _build
cd "${QMCCHEM_PATH}"
set +e
if [[ ! -f make.config ]]
then
which ifort > /dev/null

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@ -19,7 +19,20 @@ subroutine step2
print *, 'w = ', block_weight
print *, 'Accept', accep_rate()
print *, ''
print *, ci_dress_vmc_block_walk
BEGIN_SHELL [ /usr/bin/env python2 ]
from properties import *
derivlist = []
for p in properties:
t = """
if (calc_$X) then
PROVIDE $X_block_walk
PROVIDE $X_2_block_walk
endif
"""
print t.replace("$X",p[1])
END_SHELL
end

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@ -261,23 +261,17 @@ BEGIN_PROVIDER [ double precision, ci_dress, (size_ci_dress) ]
END_DOC
integer :: i, j, k, l
double precision :: T, h_psidet
double precision :: T, h_psidet, dij, f
do k=1,det_num
i = det_coef_matrix_rows(k)
j = det_coef_matrix_columns(k)
T = 0.d0
do l=1,elec_alpha_num
T += det_alpha_grad_lapl(4,l,i)*det_beta_value (j)
enddo
do l=1,elec_beta_num
T += det_beta_grad_lapl (4,l,j)*det_alpha_value(i)
enddo
h_psidet = -0.5d0*T + E_pot * det_alpha_value(i)*det_beta_value(j)
h_psidet *= psi_value_inv * jast_value_inv
ci_dress(k) = E_loc * det_alpha_value(i)*det_beta_value(j) * psi_value_inv * jast_value_inv &
- h_psidet
dij = det_alpha_value(i)*det_beta_value(j)
T = det_beta_lapl_sum(j)*det_alpha_value(i) + &
det_alpha_lapl_sum(j)*det_beta_value(i)
h_psidet = -0.5d0*T + E_pot * dij
f = psi_value_inv * jast_value_inv
ci_dress(k) = f*(E_loc * dij - h_psidet)
enddo
ci_dress_min = min(ci_dress_min,minval(ci_dress))

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@ -1637,11 +1637,28 @@ END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [ double precision, det_alpha_lapl_sum, (det_alpha_num_8) ]
&BEGIN_PROVIDER [ double precision, det_beta_lapl_sum, (det_beta_num_8) ]
implicit none
BEGIN_DOC
! Sum of Laplacian_i per spin-determinant
END_DOC
integer :: i, k
do k=1,det_alpha_num
det_alpha_lapl_sum(k) = sum(det_alpha_grad_lapl(4,1:elec_alpha_num,k))
enddo
do k=1,det_beta_num
det_beta_lapl_sum(k) = sum(det_beta_grad_lapl(4,1:elec_beta_num,k))
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, psidet_value ]
&BEGIN_PROVIDER [ double precision, psidet_inv ]
&BEGIN_PROVIDER [ double precision, psidet_grad_lapl, (4,elec_num_8) ]
&BEGIN_PROVIDER [ double precision, pseudo_non_local, (elec_num) ]
&BEGIN_PROVIDER [ double precision, CDb, (det_alpha_num_8) ]
&BEGIN_PROVIDER [ double precision, DaC, (det_beta_num_8) ]
implicit none
BEGIN_DOC
@ -1654,6 +1671,12 @@ END_PROVIDER
! Non-local component of the pseudopotentials
! Regularized 1/psi = 1/(psi + 1/psi)
! C x D_beta
! D_alpha^t x C
! D_alpha^t x (C x D_beta)
END_DOC
integer, save :: ifirst=0
@ -1662,15 +1685,6 @@ END_PROVIDER
psidet_grad_lapl = 0.d0
endif
double precision :: CDb(det_alpha_num_8)
double precision :: CDb_i
double precision :: DaC(det_beta_num_8)
!DIR$ ATTRIBUTES ALIGN : 32 :: DaC,CDb
! C x D_beta
! D_alpha^t x C
! D_alpha^t x (C x D_beta)
integer :: i,j,k, l
integer :: i1,i2,i3,i4,det_num4
integer :: j1,j2,j3,j4