From c7b8fe9f09e8385c88cff2dab7e93a6bf13e40e9 Mon Sep 17 00:00:00 2001 From: Johannes Gorges <58849467+gorges97@users.noreply.github.com> Date: Tue, 10 Sep 2024 14:27:26 +0200 Subject: [PATCH] refactored rescaling of SPH in subroutine --- src/hessian.F90 | 68 ++++++++++++++++++++++++++++++--------------- src/prog/thermo.f90 | 27 ++++-------------- 2 files changed, 52 insertions(+), 43 deletions(-) diff --git a/src/hessian.F90 b/src/hessian.F90 index ccf80fa4f..e86235683 100644 --- a/src/hessian.F90 +++ b/src/hessian.F90 @@ -25,7 +25,7 @@ module xtb_hessian public :: numhess public :: trproj, rdhess, g98fake2, distort, write_tm_vibspectrum - + public :: rescale_freq contains subroutine numhess( & @@ -102,7 +102,6 @@ subroutine numhess( & real(wp),allocatable :: fc_tb(:) real(wp),allocatable :: fc_bias(:) real(wp),allocatable :: v(:) - real(wp),allocatable :: fc_tmp(:) real(wp),allocatable :: freq_scal(:) real(wp),allocatable :: aux (:) real(wp),allocatable :: isqm(:) @@ -129,7 +128,7 @@ subroutine numhess( & allocate(hss(n3*(n3+1)/2),hsb(n3*(n3+1)/2),h(n3,n3),htb(n3,n3),hbias(n3,n3), & & gl(3,mol%n),isqm(n3),xyzsave(3,mol%n),dipd(3,n3), & & pold(n3),nb(20,mol%n),indx(mol%n),molvec(mol%n),bond(mol%n,mol%n), & - & v(n3),fc_tmp(n3),freq_scal(n3),fc_tb(n3),fc_bias(n3),amass(n3), h_dummy(n3,n3)) + & freq_scal(n3),fc_tb(n3),fc_bias(n3),amass(n3), h_dummy(n3,n3)) if (set%elprop == p_elprop_alpha) then allocate(dalphadr(6,n3), source = 0.0_wp) @@ -394,26 +393,13 @@ subroutine numhess( & return end if - ! calculate fc_tb and fc_bias - alp1=1.27_wp - alp2=1.5d-4 + + if (set%runtyp.eq.p_run_bhess) then - do j=1,n3 - v(1:n3) = res%hess(1:n3,j) ! modes - call mctc_gemv(htb,v,fc_tmp) - fc_tb(j) = mctc_dot(v,fc_tmp) - call mctc_gemv(hbias,v,fc_tmp) - fc_bias(j) = mctc_dot(v,fc_tmp) - if (abs(res%freq(j)).gt.1.0d-6) then - freq_scal(j) = sqrt( (fc_tb(j)+alp2) / ( (fc_tb(j)+alp2) + alp1*fc_bias(j) ) ) - if (fc_tb(j).lt.0.and.fc_bias(j).ne.0) then - freq_scal(j) = -sqrt( (abs(fc_tb(j))+alp2) / ( (abs(fc_tb(j))+alp2) + alp1*fc_bias(j) ) ) - end if - else - freq_scal(j) = 1.0_wp - end if - end do - end if + call rescale_freq(n3,htb,res%hess,hbias,res%freq,fc_tb,fc_bias,freq_scal) + else + freq_scal(1:n3) = 1.0_wp + end if write(env%unit,'(a)') if(res%linear)then @@ -729,6 +715,44 @@ subroutine distort(mol,freq,u) end subroutine distort +!cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc + +subroutine rescale_freq(n3,htb,hess,hbias,freq,fc_tb,fc_bias,freq_scal) + use xtb_mctc_blas + implicit none + real(wp),intent(in) :: htb (n3,n3) + real(wp),intent(in) :: hess(n3,n3) + real(wp),intent(in) :: hbias(n3,n3) + real(wp),intent(in) :: freq(n3) + real(wp), intent(out) :: fc_tb(n3),fc_bias(n3) + real(wp), intent(out) :: freq_scal(n3) + real(wp),allocatable :: v(:) + real(wp),allocatable :: fc_tmp(:) + real(wp), parameter :: alp1=1.27_wp, alp2=1.5d-4 + integer, intent(in) :: n3 + integer :: j + + + allocate(fc_tmp(n3),v(n3)) + ! calculate fc_tb and fc_bias + do j=1,n3 + v(1:n3) = hess(1:n3,j) ! modes + call mctc_gemv(htb,v,fc_tmp) + fc_tb(j) = mctc_dot(v,fc_tmp) + call mctc_gemv(hbias,v,fc_tmp) + fc_bias(j) = mctc_dot(v,fc_tmp) + if (abs(freq(j)).gt.1.0d-6) then + freq_scal(j) = sqrt( (fc_tb(j)+alp2) / ( (fc_tb(j)+alp2) + alp1*fc_bias(j) ) ) + if (fc_tb(j).lt.0.and.fc_bias(j).ne.0) then + freq_scal(j) = -sqrt( (abs(fc_tb(j))+alp2) / ( (abs(fc_tb(j))+alp2) + alp1*fc_bias(j) ) ) + end if + else + freq_scal(j) = 1.0_wp + end if + end do +end subroutine rescale_freq + + !cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc !cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc diff --git a/src/prog/thermo.f90 b/src/prog/thermo.f90 index 9c8985b3b..6e6a6f6a9 100644 --- a/src/prog/thermo.f90 +++ b/src/prog/thermo.f90 @@ -113,7 +113,7 @@ subroutine xtbThermo(env, argParser) call reader%close if (bhess) then - call rescale_freq(env,argParser,mol,hessian,freq) ! frequencies have to be rescaled + call remove_sphshift(env,argParser,mol,hessian,freq) ! frequencies have to be rescaled else if (.not.massWeighted) then call massWeightHessian(hessian, mol%atmass) @@ -175,7 +175,8 @@ end subroutine preigf ! Remove the frequency shift caused by the bias RMSD employed in the SPH calculation: -subroutine rescale_freq(env,argParser,mol, hessian, freq) +subroutine remove_sphshift(env,argParser,mol, hessian, freq) + use xtb_hessian real(wp), allocatable, intent(inout) :: freq(:), hessian(:, :) real(wp), allocatable :: freq_sph(:), hessian_sph(:, :) ! biased hessian from SPH real(wp), allocatable :: htb(:,:), v(:), fc_tmp(:), fc_tb(:), fc_bias(:), freq_scal(:) @@ -208,24 +209,8 @@ subroutine rescale_freq(env,argParser,mol, hessian, freq) call diagHessian(env, hessian, freq) allocate(v(n3),fc_tmp(n3),freq_scal(n3),fc_tb(n3),fc_bias(n3)) - ! calculate fc_tb and fc_bias (same procedure as in hessian.f90) - alp1=1.27_wp - alp2=1.5d-4 - do j=1,n3 - v(1:n3) = hessian(1:n3,j) ! modes - call mctc_gemv(htb,v,fc_tmp) - fc_tb(j) = mctc_dot(v,fc_tmp) - call mctc_gemv(hessian_sph,v,fc_tmp) - fc_bias(j) = mctc_dot(v,fc_tmp) - if (abs(freq(j)).gt.1.0d-6) then - freq_scal(j) = sqrt( (fc_tb(j)+alp2) / ( (fc_tb(j)+alp2) + alp1*fc_bias(j) ) ) - if (fc_tb(j).lt.0.and.fc_bias(j).ne.0) then - freq_scal(j) = -sqrt( (abs(fc_tb(j))+alp2) / ( (abs(fc_tb(j))+alp2) + alp1*fc_bias(j) ) ) - end if - else - freq_scal(j) = 1.0_wp - end if - end do + + call rescale_freq(n3,htb,hessian,hessian_sph,freq,fc_tb,fc_bias,freq_scal) ! scale frequencies and convert now to atomic units do j=1,n3 @@ -238,7 +223,7 @@ subroutine rescale_freq(env,argParser,mol, hessian, freq) call terminate(1) end if -end subroutine rescale_freq +end subroutine remove_sphshift !> Parse command line arguments