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Alexey

Member

Registered: 2024-06-28

Posts: 15

promolecule

Hello! i need to use aspherical atomic density to build promolecular density, but i dont understand how to do it, because function 100(hidden option) > 10 give spherical avaraged density even if i use atom.wfn file with aspherical density. i rewrote subroutine sphatmraddens to get values for all (r;theta;phi) points, but i dont understand how to use this data for building promolecular density. i attach my code and file density.txt for some atom which i get with the help of my code. should i create new lagintpol in (r,theta,phi) space to use my data in building promolecular density with calcprodens(x,y,z,0)? or what? help me please

subroutine sphatmraddens use defvar use util use functions implicit real*8 (a-h,o-z) ! Declare variables real*8, allocatable :: radx(:), rady(:), radz(:), radpos(:), density(:) integer :: ntheta, nphi real*8 :: theta, phi integer :: irad, itheta, iphi, idx real*8 :: rad, x, y, z integer :: ifinish, iprogstp, iprogcrit, nradpt integer :: itmp parameter (truncrho = 1D-8, rlow = 0D0, rhigh = 12D0, nradpt = 200, ntheta = 50, nphi = 100) ! Allocate arrays allocate(radx(nradpt), rady(nradpt), radz(nradpt), radpos(nradpt), density(nradpt*ntheta*nphi)) ifinish = 0 iprogstp = 20 iprogcrit = iprogstp write(*,*) "Calculating..." ! Parallel loop !$OMP PARALLEL DO SHARED(density, radpos, ifinish, iprogcrit) PRIVATE(irad, itheta, iphi, rad, x, y, z, theta, phi, idx) schedule(dynamic) NUM_THREADS(nthreads) do irad = 1, nradpt rad = rlow + (rhigh - rlow) * (irad - 1) / (nradpt - 1) radpos(irad) = rad do itheta = 0, ntheta-1 theta = pi * itheta / (ntheta - 1) ! theta ranges from 0 to pi do iphi = 0, nphi-1 phi = 2 * pi * iphi / nphi ! phi ranges from 0 to 2*pi x = rad * sin(theta) * cos(phi) y = rad * sin(theta) * sin(phi) z = rad * cos(theta) idx = (irad - 1) * ntheta * nphi + itheta * nphi + iphi + 1 ! Compute density density(idx) = fdens(x, y, z) end do end do ifinish = ifinish + 1 if (ifinish >= iprogcrit) then call showprog(ifinish, nradpt) iprogcrit = iprogcrit + iprogstp end if end do !$OMP END PARALLEL DO ! Output results open(10, file="density.txt", status="replace") itmp = 0 do irad = 1, nradpt do itheta = 0, ntheta-1 theta = pi * itheta / (ntheta - 1) do iphi = 0, nphi-1 phi = 2 * pi * iphi / nphi idx = (irad - 1) * ntheta * nphi + itheta * nphi + iphi + 1 if (density(idx) > truncrho) then itmp = itmp + 1 write(10, "(' r=', f12.6, ' theta=', f12.6, ' phi=', f12.6, ' density=', f25.10, 'D0')") radpos(irad), theta, phi, density(idx) end if end do end do end do close(10) write(*,*) "The result has been output to density.txt in the current folder" end subroutine sphatmraddens

i get correct values for all (r,theta,phi) points with this code, but i need to construct density with this values (do not pay attention that the density values are small, in my case it should be so)
file:https://drive.google.com/file/d/136n0jN … sp=sharing
p.s. may be my way to build promolecular density with aspherical atomic densities is bad? is there other way to do it?
i need to use molecule.xyz input and then analyze promolecular density, so 1000>17 doesnt suit me because i need molecule.wfn file for it

Last edited by Alexey (2024-07-20 19:46:27)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: promolecule

Please notice "ispheratm" in settings.ini. If you set it to 0, atomic wavefunction files will not be automatically sphericalized.